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- Initial version of the cannabis_analytes dataset. (01d24a32032ff392abc07f30b46107d1e2ac7a87)

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  1. README.md +118 -1
  2. cannabis_analytes.py +147 -0
  3. data/analytes.json +646 -0
  4. data/cannabinoids.json +291 -0
  5. data/terpenes.json +357 -0
  6. get_cannabis_analytes.py +631 -0
  7. images/cannabinoids/cbc.png +3 -0
  8. images/cannabinoids/cbc.svg +190 -0
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README.md CHANGED
@@ -1,3 +1,120 @@
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  ---
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- license: cc-by-4.0
 
 
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  ---
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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  ---
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+ pretty_name: cannabis_analytes
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+ license:
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+ - cc-by-4.0
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  ---
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+
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+ # Cannabis Analytes
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+
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+ This dataset consists of analyte data for various analytes that are regularly tested for in cannabis. The dataset consists of sub-datasets for each type of test, as well as a sub-dataset that includes all analytes.
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+
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+ ## Dataset Structure
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+
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+ The dataset is partitioned into 18 subsets for each state and the aggregate.
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+
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+ | State | Code | Status |
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+ | [All](https://huggingface.co/datasets/cannlytics/cannabis_licenses/tree/main/data/analytes.json) | `all` | ✅ |
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+ | [Cannabinoids](https://huggingface.co/datasets/cannlytics/cannabis_licenses/tree/main/data/cannabinoids.json) | `cannabinoids` | ✅ |
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+ | [Terpenes](https://huggingface.co/datasets/cannlytics/cannabis_licenses/tree/main/data/terpenes.json) | `terpenes` | ✅ |
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+ | Pesticides | `pesticides` | ⏳ Coming soon |
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+ | Microbes | `microbes` | ⏳ Coming soon |
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+ | Heavy metals | `heavy_metals` | ⏳ Coming soon |
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+ | Residual solvents | `residual_solvents` | ⏳ Coming soon |
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+ | Other | `other` | ⏳ Coming soon |
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+
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+ ## Using the Dataset
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+
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+ You can load all the analytes, or the analytes for a specific test. For example:
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+
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+ ```py
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+ from datasets import load_dataset
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+
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+ # Get all of the analytes
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+ dataset = load_dataset('cannlytics/cannabis_licenses', 'all')
34
+ analytes = dataset['data']
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+
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+ # Get the cannabinoids.
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+ dataset = load_dataset('cannlytics/cannabis_licenses', 'cannabinoids')
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+ terpenes = dataset['data']
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+
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+ # Get the terpenes.
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+ dataset = load_dataset('cannlytics/cannabis_licenses', 'terpenes')
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+ terpenes = dataset['data']
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+ ```
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+
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+ ## Data Fields
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+
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+ Below is a non-exhaustive list of fields, used to standardize the various data that are encountered, that you may expect to find for each observation.
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+
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+ ## Data Fields
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+
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+ Below is a non-exhaustive list of fields used to standardize the various data that are encountered. You may expect to find the following for each observation:
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+
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+ | Field | Example | Description |
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+ |------------------------------|----------------------------------------------|------------------------------------------------------------------------------------------------------|
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+ | `key` | `"thca"` | A unique ID for each analyte. |
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+ | `description` | `"Δ-9-Tetrahydrocannabinol is a cannabinoid..."` | A brief description or summary about the analyte. |
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+ | `name` | `"THC"` | Common name of the analyte. |
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+ | `scientific_name` | `"\u0394-9-Tetrahydrocannabinol"` | The scientific name or IUPAC name of the analyte. |
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+ | `type` | `"cannabinoid"` | The type or classification of the analyte (e.g., terpene, cannabinoid). |
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+ | `wikipedia_url` | `"https://en.wikipedia.org/wiki/Tetrahydrocannabinol"` | The Wikipedia URL where more detailed information can be found about the analyte. |
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+ | `degrades_to` | `["cannabinol"]` | A list of chemicals or substances the analyte degrades to. |
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+ | `precursors` | `["thca"]` | A list of precursor chemicals or substances related to the analyte. |
63
+ | `subtype` | `"psychoactive"` | A sub-classification or additional details about the type of the analyte. |
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+ | `cas_number` | `"1972-08-3"` | The Chemical Abstracts Service (CAS) registry number, which is a unique identifier for chemical substances.|
65
+ | `chemical_formula` | `"C21H30O2"` | The chemical formula of the analyte. |
66
+ | `molar_mass` | `"314.5 g/mol"` | The molar mass of the analyte. |
67
+ | `density` | `"1.0±0.1 g/cm3"` | The density of the analyte. |
68
+ | `boiling_point` | `"383.5±42.0 °C"` | The boiling point of the analyte. |
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+ | `image_url` | `"https://example.com/image.jpg"` | URL of an image representing the analyte. |
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+ | `chemical_formula_image_url` | `"https://example.com/formula_image.jpg"` | URL of an image representing the chemical formula of the analyte. |
71
+
72
+ ## Data Splits
73
+
74
+ The data is split into subsets by analysis. You can retrieve all analytes by requesting the `all` subset.
75
+
76
+ ```py
77
+ from datasets import load_dataset
78
+
79
+ # Get all cannabis licenses.
80
+ dataset = load_dataset('cannlytics/cannabis_licenses', 'all')
81
+ data = dataset['data']
82
+ ```
83
+
84
+ ## Curation Rationale
85
+
86
+ This dataset provides a standard set of analyte data for [cannabis tests](https://huggingface.co/datasets/cannlytics/cannabis_tests).
87
+
88
+ ## Data Collection and Normalization
89
+
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+ The `get_cannabis_analytes.py` routine is used to normalize values collected from Wikipedia.
91
+
92
+ ## Known Limitations
93
+
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+ The datasets are not complete and may include inaccurate information.
95
+
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+ ## Dataset Curators
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+
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+ Curated by [🔥Cannlytics](https://cannlytics.com)<br>
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+ <contact@cannlytics.com>
100
+
101
+ ## License
102
+
103
+ ```
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+ Copyright (c) 2023 Cannlytics
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+
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+ The files associated with this dataset are licensed under a
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+ Creative Commons Attribution 4.0 International license.
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+
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+ You can share, copy and modify this dataset so long as you give
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+ appropriate credit, provide a link to the CC BY license, and
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+ indicate if changes were made, but you may not do so in a way
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+ that suggests the rights holder has endorsed you or your use of
113
+ the dataset. Note that further permission may be required for
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+ any content within the dataset that is identified as belonging
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+ to a third party.
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+ ```
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+
118
+ ## Contributions
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+
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+ Thanks to [🔥Cannlytics](https://cannlytics.com), [@candy-o](https://github.com/candy-o), [@keeganskeate](https://github.com/keeganskeate), and the entire [Cannabis Data Science Team](https://meetup.com/cannabis-data-science/members) for their contributions.
cannabis_analytes.py ADDED
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+ """
2
+ Cannabis Analytes
3
+ Copyright (c) 2023 Cannlytics
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+
5
+ Authors:
6
+ Keegan Skeate <https://github.com/keeganskeate>
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+ Candace O'Sullivan-Sutherland <https://github.com/candy-o>
8
+ Created: 10/10/2023
9
+ Updated: 10/10/2023
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+ License: <https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/LICENSE>
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+ """
12
+ # External imports:
13
+ import datasets
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+ import pandas as pd
15
+
16
+ # Constants.
17
+ _SCRIPT = 'cannabis_analytes.py'
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+ _VERSION = '2023.10.10'
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+ _HOMEPAGE = 'https://huggingface.co/datasets/cannlytics/cannabis_analytes'
20
+ _LICENSE = "https://opendatacommons.org/licenses/by/4-0/"
21
+ _DESCRIPTION = """\
22
+ This dataset consists of analyte data for various analytes that are regularly tested for in cannabis. The dataset consists of sub-datasets for each type of test, as well as a sub-dataset that includes all analytes.
23
+ """
24
+ _CITATION = """\
25
+ @inproceedings{cannlytics2023cannabis_analytes,
26
+ author = {Skeate, Keegan and O'Sullivan-Sutherland, Candace},
27
+ title = {Cannabis Analytes},
28
+ booktitle = {Cannabis Data Science},
29
+ month = {October},
30
+ year = {2023},
31
+ address = {United States of America},
32
+ publisher = {Cannlytics}
33
+ }
34
+ """
35
+
36
+ # Define subsets.
37
+ SUBSETS = [
38
+ 'all',
39
+ 'cannabinoids',
40
+ 'terpenes',
41
+ ]
42
+
43
+ # Dataset fields.
44
+ FIELDS = datasets.Features({
45
+ 'description': datasets.Value(dtype='string'),
46
+ 'key': datasets.Value(dtype='string'),
47
+ 'name': datasets.Value(dtype='string'),
48
+ 'scientific_name': datasets.Value(dtype='string'),
49
+ 'type': datasets.Value(dtype='string'),
50
+ 'wikipedia_url': datasets.Value(dtype='string'),
51
+ 'degrades_to': datasets.Sequence(datasets.Value(dtype='string')),
52
+ 'precursors': datasets.Sequence(datasets.Value(dtype='string')),
53
+ 'subtype': datasets.Value(dtype='string'),
54
+ 'cas_number': datasets.Value(dtype='string'),
55
+ 'chemical_formula': datasets.Value(dtype='string'),
56
+ 'molar_mass': datasets.Value(dtype='string'),
57
+ 'density': datasets.Value(dtype='string'),
58
+ 'boiling_point': datasets.Value(dtype='string'),
59
+ 'image_url': datasets.Value(dtype='string'),
60
+ 'chemical_formula_image_url': datasets.Value(dtype='string'),
61
+ })
62
+
63
+
64
+ class CannabisAnalytesConfig(datasets.BuilderConfig):
65
+ """BuilderConfig for the Cannabis Analytes dataset."""
66
+
67
+ def __init__(self, name, **kwargs):
68
+ """BuilderConfig for the Cannabis Analytes dataset.
69
+ Args:
70
+ name (str): Configuration name that determines setup.
71
+ **kwargs: Keyword arguments forwarded to super.
72
+ """
73
+ description = _DESCRIPTION
74
+ description += f'This configuration is for the `{name}` subset.'
75
+ super().__init__(
76
+ data_dir='data',
77
+ description=description,
78
+ name=name,
79
+ **kwargs,
80
+ )
81
+
82
+
83
+ class CannabisLicenses(datasets.GeneratorBasedBuilder):
84
+ """The Cannabis Licenses dataset."""
85
+
86
+ VERSION = datasets.Version(_VERSION)
87
+ BUILDER_CONFIG_CLASS = CannabisAnalytesConfig
88
+ BUILDER_CONFIGS = [CannabisAnalytesConfig(s) for s in SUBSETS]
89
+ DEFAULT_CONFIG_NAME = 'all'
90
+
91
+ def _info(self):
92
+ """Returns the dataset metadata."""
93
+ return datasets.DatasetInfo(
94
+ features=FIELDS,
95
+ supervised_keys=None,
96
+ homepage=_HOMEPAGE,
97
+ citation=_CITATION,
98
+ description=_DESCRIPTION,
99
+ license=_LICENSE,
100
+ version=_VERSION,
101
+ )
102
+
103
+ def _split_generators(self, dl_manager):
104
+ """Returns SplitGenerators."""
105
+ subset = self.config.name
106
+ if subset == 'all':
107
+ subset = 'analytes'
108
+ data_url = f'data/{subset}.json'
109
+ urls = {subset: data_url}
110
+ downloaded_files = dl_manager.download_and_extract(urls)
111
+ params = {'filepath': downloaded_files[subset]}
112
+ return [datasets.SplitGenerator(name='data', gen_kwargs=params)]
113
+
114
+ def _generate_examples(self, filepath):
115
+ """Returns the examples in raw text form."""
116
+ # Read the data.
117
+ df = pd.read_json(filepath)
118
+
119
+ # Add missing columns.
120
+ for col in FIELDS.keys():
121
+ if col not in df.columns:
122
+ df[col] = ''
123
+
124
+ # Keep only the feature columns.
125
+ df = df[list(FIELDS.keys())]
126
+
127
+ # Fill missing values.
128
+ df.fillna('', inplace=True)
129
+
130
+ # Return the data as a dictionary.
131
+ for index, row in df.iterrows():
132
+ obs = row.to_dict()
133
+ yield index, obs
134
+
135
+
136
+ # === Test ===
137
+ # [✓] Tested: 2023-10-10 by Keegan Skeate <keegan@cannlytics>
138
+ if __name__ == '__main__':
139
+
140
+ from datasets import load_dataset
141
+
142
+ # Load each dataset subset.
143
+ for subset in SUBSETS:
144
+ dataset = load_dataset(_SCRIPT, subset)
145
+ data = dataset['data']
146
+ assert len(data) > 0
147
+ print('Read %i %s data points.' % (len(data), subset))
data/analytes.json ADDED
@@ -0,0 +1,646 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [
2
+ {
3
+ "description": "",
4
+ "key": "delta_9_thc",
5
+ "name": "Delta-9 THC",
6
+ "scientific_name": "\u0394-9-Tetrahydrocannabinol",
7
+ "type": "cannabinoid",
8
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Tetrahydrocannabinol",
9
+ "degrades_to": [],
10
+ "precursors": [
11
+ "thca"
12
+ ],
13
+ "subtype": "",
14
+ "CAS_number": "1972-08-3",
15
+ "chemical_formula": "C21H30O2",
16
+ "molar_mass": 314.469,
17
+ "density": null,
18
+ "boiling_point": null,
19
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/delta_9_thc.png",
20
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/delta_9_thc.svg"
21
+ },
22
+ {
23
+ "description": "Tetrahydrocannabinolic acid (THCA, 2-COOH-THC; conjugate base tetrahydrocannabinolate) is a precursor of tetrahydrocannabinol (THC), an active component of cannabis.THCA is found in variable quantities in fresh, undried cannabis, but is progressively decarboxylated to THC with drying, and especially under intense heating such as when cannabis is smoked or cooked into cannabis edibles. THCA is often the majority constituent in cannabis resin concentrates, such as hashish and hash oil, when prepared from high-THC cannabis fresh plant material, frequently comprising between 50% and 90% by weight.",
24
+ "key": "thca",
25
+ "name": "THCA",
26
+ "scientific_name": "Tetrahydrocannabinolic acid",
27
+ "type": "cannabinoid",
28
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Tetrahydrocannabinolic_acid",
29
+ "degrades_to": [
30
+ "delta_9_thc"
31
+ ],
32
+ "precursors": [],
33
+ "subtype": "",
34
+ "CAS_number": "23978-85-0",
35
+ "chemical_formula": "C22H30O4",
36
+ "molar_mass": 358.478,
37
+ "density": null,
38
+ "boiling_point": null,
39
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/thca.png",
40
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/thca.svg"
41
+ },
42
+ {
43
+ "description": "\u0394-8-tetrahydrocannabinol (delta-8-THC, \u03948-THC) is a psychoactive cannabinoid found in the Cannabis plant.",
44
+ "key": "delta_8_thc",
45
+ "name": "Delta-8 THC",
46
+ "scientific_name": "\u0394-8-Tetrahydrocannabinol",
47
+ "type": "cannabinoid",
48
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Delta-8-Tetrahydrocannabinol",
49
+ "degrades_to": [],
50
+ "precursors": [],
51
+ "subtype": "",
52
+ "CAS_number": "5957-75-5",
53
+ "chemical_formula": "C21H30O2",
54
+ "molar_mass": 314.5,
55
+ "density": null,
56
+ "boiling_point": null,
57
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/delta_8_thc.png",
58
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/delta_8_thc.svg"
59
+ },
60
+ {
61
+ "description": "Tetrahydrocannabivarin (THCV, THV, O-4394, GWP42004) is a homologue of tetrahydrocannabinol (THC) having a propyl (3-carbon) side chain instead of pentyl (5-carbon), making it non-psychoactive in lower doses. It has been shown to exhibit neuroprotective activity, appetite suppression, glycemic control and reduced side effects compared to THC, making it a potential treatment for management of obesity and diabetes.",
62
+ "key": "thcv",
63
+ "name": "THCV",
64
+ "scientific_name": "Tetrahydrocannabivarin",
65
+ "type": "cannabinoid",
66
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Tetrahydrocannabivarin",
67
+ "degrades_to": [],
68
+ "precursors": [
69
+ "thcva"
70
+ ],
71
+ "subtype": "",
72
+ "CAS_number": "31262-37-0",
73
+ "chemical_formula": "C19H26O2",
74
+ "molar_mass": 286.415,
75
+ "density": null,
76
+ "boiling_point": null,
77
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/thcv.png",
78
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/thcv.svg"
79
+ },
80
+ {
81
+ "description": "",
82
+ "key": "thcva",
83
+ "name": "THCVA",
84
+ "scientific_name": "Tetrahydrocannabivarinic acid",
85
+ "type": "cannabinoid",
86
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Tetrahydrocannabivarinic_acid",
87
+ "degrades_to": [
88
+ "thcv"
89
+ ],
90
+ "precursors": [],
91
+ "subtype": "",
92
+ "CAS_number": "24274-48-4"
93
+ },
94
+ {
95
+ "description": "Cannabigerol (CBG) is one of more than 120 identified cannabinoid compounds found in the plant genus Cannabis. Cannabigerol is the decarboxylated form of cannabigerolic acid, the parent molecule from which other cannabinoids are synthesized.Cannabigerol is normally a minor constituent of cannabis. During plant growth, most of the cannabigerol is converted into other cannabinoids, primarily tetrahydrocannabinol (THC) or cannabidiol (CBD), leaving about 1% cannabigerol in the plant.",
96
+ "key": "cbg",
97
+ "name": "CBG",
98
+ "scientific_name": "Cannabigerol",
99
+ "type": "cannabinoid",
100
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabigerol",
101
+ "degrades_to": [],
102
+ "precursors": [
103
+ "cbga"
104
+ ],
105
+ "subtype": "",
106
+ "CAS_number": "25654-31-3",
107
+ "chemical_formula": "C21H32O2",
108
+ "molar_mass": 316.485,
109
+ "density": null,
110
+ "boiling_point": null,
111
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbg.png",
112
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbg.svg"
113
+ },
114
+ {
115
+ "description": "Cannabigerolic acid (CBGA) is the acidic form of cannabigerol (CBG). It is a dihydroxybenzoic acid and olivetolic acid in which the hydrogen at position 3 is substituted by a geranyl group. It is a biosynthetic precursor to Delta-9-tetrahydrocannabinol, which is the principal psychoactive constituent of the Cannabis plant.",
116
+ "key": "cbga",
117
+ "name": "CBGA",
118
+ "scientific_name": "Cannabigerolic acid",
119
+ "type": "cannabinoid",
120
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabigerolic_acid",
121
+ "degrades_to": [
122
+ "cbg"
123
+ ],
124
+ "precursors": [],
125
+ "subtype": "",
126
+ "CAS_number": "25555-57-1",
127
+ "chemical_formula": "C22H32O4",
128
+ "molar_mass": 360.494,
129
+ "density": null,
130
+ "boiling_point": null,
131
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbga.png",
132
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbga.svg"
133
+ },
134
+ {
135
+ "description": "Cannabinol (CBN) is a mildly psychoactive cannabinoid that acts as a low affinity partial agonist at both CB1 and CB2 receptors. This activity at CB1 and CB2 receptors constitutes interaction of CBN with the endocannabinoid system (ECS).\nCBN was the first cannabis compound to be isolated from cannabis extract in the late 1800s.",
136
+ "key": "cbn",
137
+ "name": "CBN",
138
+ "scientific_name": "Cannabinol",
139
+ "type": "cannabinoid",
140
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabinol",
141
+ "degrades_to": [],
142
+ "precursors": [],
143
+ "subtype": "",
144
+ "CAS_number": "521-35-7",
145
+ "chemical_formula": "C21H26O2",
146
+ "molar_mass": 310.437,
147
+ "density": null,
148
+ "boiling_point": null,
149
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbn.png",
150
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbn.svg"
151
+ },
152
+ {
153
+ "description": "Cannabidivarin (CBDV, GWP42006) is a non-intoxicating psychoactive cannabinoid found in Cannabis. It is a homolog (chemistry) of cannabidiol (CBD), with the side-chain shortened by two methylene bridges (CH2 units).\nAlthough cannabidivarin (CBDV) is usually a minor constituent of the cannabinoid profile, enhanced levels of CBDV have been reported in feral populations of C. indica ( = C. sativa ssp.",
154
+ "key": "cbdv",
155
+ "name": "CBDV",
156
+ "scientific_name": "Cannabidivarin",
157
+ "type": "cannabinoid",
158
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabidivarin",
159
+ "degrades_to": [],
160
+ "precursors": [
161
+ "cbdva"
162
+ ],
163
+ "subtype": "",
164
+ "CAS_number": "24274-48-4",
165
+ "chemical_formula": "C19H26O2",
166
+ "molar_mass": 286.415,
167
+ "density": null,
168
+ "boiling_point": null,
169
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbdv.png",
170
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbdv.svg"
171
+ },
172
+ {
173
+ "description": "",
174
+ "key": "cbdva",
175
+ "name": "Cannabidivarinic acid (CBDVA)",
176
+ "type": "cannabinoid",
177
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabidivarinic_acid",
178
+ "degrades_to": [
179
+ "cbdv"
180
+ ],
181
+ "precursors": [],
182
+ "subtype": "",
183
+ "CAS_number": "1245629-14-6"
184
+ },
185
+ {
186
+ "description": "Cannabichromene (CBC), also called cannabichrome, cannanbichromene, pentylcannabichromene or cannabinochromene, exhibits anti-inflammatory properties in vitro, which may, theoretically, contribute to cannabis analgesic effects.\nIt is a phytocannabinoid, one of the hundreds of cannabinoids found in the Cannabis plant. It bears structural similarity to the other natural cannabinoids, including tetrahydrocannabinol (THC), tetrahydrocannabivarin (THCV), cannabidiol (CBD), and cannabinol (CBN), among others.",
187
+ "key": "cbc",
188
+ "name": "CBC",
189
+ "scientific_name": "Cannabichromene",
190
+ "type": "cannabinoid",
191
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabichromene",
192
+ "degrades_to": [],
193
+ "precursors": [
194
+ "cbca"
195
+ ],
196
+ "subtype": "",
197
+ "CAS_number": "20675-51-8",
198
+ "chemical_formula": "C21H30O2",
199
+ "molar_mass": 314.469,
200
+ "density": null,
201
+ "boiling_point": null,
202
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbc.png",
203
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbc.svg"
204
+ },
205
+ {
206
+ "description": "",
207
+ "key": "cbca",
208
+ "name": "CBCA",
209
+ "scientific_name": "Cannabichromenenic acid",
210
+ "type": "cannabinoid",
211
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabichromenic_acid",
212
+ "degrades_to": [
213
+ "cbc"
214
+ ],
215
+ "precursors": [],
216
+ "subtype": "",
217
+ "CAS_number": "32556-78-4",
218
+ "chemical_formula": "C22H30O4",
219
+ "molar_mass": 358.478,
220
+ "density": null,
221
+ "boiling_point": null,
222
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbca.png",
223
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbca.svg"
224
+ },
225
+ {
226
+ "description": "Cannabichromevarin (CBCV), also known as cannabivarichromene) is one of over 100 variants of cannabinoid chemical compounds that act on cannabinoid receptors. CBCV is a phytocannabinoid found naturally in cannabis, and is a propyl cannabinoid and an effective anticonvulsant and used to treat brain cancer and epilepsyCBCV was first identified at the University of Nagasaki in 1975 from marijuana from Thailand. CBCV is not thought to be psychoactive or impairing in any way, and is believed to be safe for children and adults and is a compound found in medical marijuana.",
227
+ "key": "cbcv",
228
+ "name": "CBCV",
229
+ "scientific_name": "Cannabichromevarin",
230
+ "type": "cannabinoid",
231
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabichromevarin",
232
+ "degrades_to": [],
233
+ "precursors": [],
234
+ "subtype": "",
235
+ "CAS_number": "62248-85-9",
236
+ "chemical_formula": "C19H26O2",
237
+ "molar_mass": 286.415,
238
+ "density": null,
239
+ "boiling_point": null,
240
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbcv.png",
241
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbcv.svg"
242
+ },
243
+ {
244
+ "description": "Cannabitriol ((+)-CBT, (S,S)-9,10-Dihydroxy-\u03946a(10a)-THC) is a phytocannabinoid first isolated in 1966, an oxidation product of tetrahydrocannabinol which has been identified both as a trace component of cannabis and as a metabolite in cannabis users. Its pharmacology has been little studied, though it has been found to act as an antiestrogen and aromatase inhibitor.",
245
+ "key": "cbt",
246
+ "name": "CBT",
247
+ "scientific_name": "Cannabitriol",
248
+ "type": "cannabinoid",
249
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabitriol",
250
+ "degrades_to": [],
251
+ "precursors": [],
252
+ "subtype": "",
253
+ "CAS_number": "52298-89-8",
254
+ "chemical_formula": "C21H30O4",
255
+ "molar_mass": 346.467,
256
+ "density": null,
257
+ "boiling_point": null
258
+ },
259
+ {
260
+ "description": "Cannabicyclol (CBL) is a non-psychoactive cannabinoid found in Cannabis. CBL is a degradative product like cannabinol, with cannabichromene degrading into CBL through natural irradiation or under acid conditions.CBL is not scheduled under the Convention on Psychotropic Substances.",
261
+ "key": "cbl",
262
+ "name": "CBL",
263
+ "scientific_name": "Cannabicyclol",
264
+ "type": "cannabinoid",
265
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabicyclol",
266
+ "degrades_to": [],
267
+ "precursors": [],
268
+ "subtype": "",
269
+ "CAS_number": "55286-91-5",
270
+ "chemical_formula": "C21H30O2",
271
+ "molar_mass": 314.469,
272
+ "density": null,
273
+ "boiling_point": null,
274
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbl.png",
275
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbl.svg"
276
+ },
277
+ {
278
+ "description": "",
279
+ "key": "cbla",
280
+ "name": "CBLA",
281
+ "scientific_name": "Cannabicyclolic acid",
282
+ "type": "cannabinoid",
283
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabicyclolic_acid",
284
+ "degrades_to": [
285
+ "cbl"
286
+ ],
287
+ "precursors": [],
288
+ "subtype": "",
289
+ "CAS_number": "22198-35-0"
290
+ },
291
+ {
292
+ "description": "",
293
+ "key": "beta_pinene",
294
+ "name": "beta-Pinene",
295
+ "type": "terpene",
296
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Beta-Pinene",
297
+ "degrades_to": [],
298
+ "precursors": [],
299
+ "subtype": "monoterpene",
300
+ "CAS_number": "127-91-3",
301
+ "chemical_formula": "C10H16",
302
+ "molar_mass": 136.238,
303
+ "density": null,
304
+ "boiling_point": null,
305
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_pinene.png",
306
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_pinene.svg"
307
+ },
308
+ {
309
+ "description": "",
310
+ "key": "d_limonene",
311
+ "name": "D-Limonene",
312
+ "type": "terpene",
313
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Limonene",
314
+ "degrades_to": [
315
+ "p_cymene"
316
+ ],
317
+ "precursors": [],
318
+ "subtype": "monoterpene",
319
+ "CAS_number": "5989-27-5",
320
+ "chemical_formula": "C10H16",
321
+ "molar_mass": 136.238,
322
+ "density": null,
323
+ "boiling_point": null,
324
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/d_limonene.png",
325
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/d_limonene.svg"
326
+ },
327
+ {
328
+ "description": "p-Cymene is a naturally occurring aromatic organic compound. It is classified as an alkylbenzene related to a monoterpene. Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group.",
329
+ "key": "p_cymene",
330
+ "name": "p-Cymene",
331
+ "type": "terpene",
332
+ "wikipedia_url": "https://en.wikipedia.org/wiki/p-Cymene",
333
+ "degrades_to": [],
334
+ "precursors": [
335
+ "d_limonene"
336
+ ],
337
+ "subtype": "monoterpene",
338
+ "CAS_number": "99-87-6",
339
+ "chemical_formula": "C10H14",
340
+ "molar_mass": 134.222,
341
+ "density": null,
342
+ "boiling_point": null,
343
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/p_cymene.png",
344
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/p_cymene.svg"
345
+ },
346
+ {
347
+ "description": "",
348
+ "key": "beta_caryophyllene",
349
+ "name": "beta-Caryophyllene",
350
+ "type": "terpene",
351
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Caryophyllene",
352
+ "degrades_to": [
353
+ "caryophyllene_oxide"
354
+ ],
355
+ "precursors": [],
356
+ "subtype": "sesquiterpene",
357
+ "CAS_number": "87-44-5",
358
+ "chemical_formula": "C15H24",
359
+ "molar_mass": 204.357,
360
+ "density": null,
361
+ "boiling_point": null,
362
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_caryophyllene.png",
363
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_caryophyllene.svg"
364
+ },
365
+ {
366
+ "description": "",
367
+ "key": "caryophyllene_oxide",
368
+ "name": "Caryophyllene Oxide",
369
+ "type": "terpene",
370
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Caryophyllene_oxide",
371
+ "degrades_to": [],
372
+ "precursors": [
373
+ "beta_caryophyllene"
374
+ ],
375
+ "subtype": "sesquiterpenoid",
376
+ "CAS_number": "1139-30-6"
377
+ },
378
+ {
379
+ "description": "",
380
+ "key": "gamma_terpinene",
381
+ "name": "Gamma Terpinene",
382
+ "type": "terpene",
383
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Gamma-Terpinene",
384
+ "degrades_to": [],
385
+ "precursors": [],
386
+ "subtype": "monoterpene",
387
+ "CAS_number": "99-85-4",
388
+ "chemical_formula": "C10H16",
389
+ "molar_mass": 136.238,
390
+ "density": null,
391
+ "boiling_point": null,
392
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/gamma_terpinene.png",
393
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/gamma_terpinene.svg"
394
+ },
395
+ {
396
+ "description": "",
397
+ "key": "alpha_terpinene",
398
+ "name": "Alpha Terpinene",
399
+ "type": "terpene",
400
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Alpha-Terpinene",
401
+ "degrades_to": [],
402
+ "precursors": [],
403
+ "subtype": "monoterpene",
404
+ "CAS_number": "99-86-5",
405
+ "chemical_formula": "C10H16",
406
+ "molar_mass": 136.238,
407
+ "density": null,
408
+ "boiling_point": null,
409
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_terpinene.png",
410
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_terpinene.svg"
411
+ },
412
+ {
413
+ "description": "",
414
+ "key": "alpha_pinene",
415
+ "name": "Alpha-Pinene",
416
+ "type": "terpene",
417
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Alpha-Pinene",
418
+ "degrades_to": [],
419
+ "precursors": [],
420
+ "subtype": "monoterpene",
421
+ "CAS_number": "80-56-8",
422
+ "chemical_formula": "C10H16",
423
+ "molar_mass": 136.238,
424
+ "density": 0.858,
425
+ "boiling_point": null,
426
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_pinene.png",
427
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_pinene.svg"
428
+ },
429
+ {
430
+ "description": "",
431
+ "key": "beta_myrcene",
432
+ "name": "Beta-Myrcene",
433
+ "type": "terpene",
434
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Myrcene",
435
+ "degrades_to": [],
436
+ "precursors": [],
437
+ "subtype": "monoterpene",
438
+ "CAS_number": "123-35-3",
439
+ "chemical_formula": "C10H16",
440
+ "molar_mass": 136.238,
441
+ "density": null,
442
+ "boiling_point": null,
443
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_myrcene.png",
444
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_myrcene.svg"
445
+ },
446
+ {
447
+ "description": "Ocimenes are a group of isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. \u03b1-Ocimene and the two \u03b2-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha isomer.",
448
+ "key": "ocimene",
449
+ "name": "Ocimene",
450
+ "type": "terpene",
451
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Ocimene",
452
+ "degrades_to": [],
453
+ "precursors": [],
454
+ "subtype": "monoterpene",
455
+ "CAS_number": "13877-91-3",
456
+ "chemical_formula": "C10H16[1]",
457
+ "molar_mass": 136.24,
458
+ "density": null,
459
+ "boiling_point": null,
460
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/ocimene.png",
461
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/ocimene.svg"
462
+ },
463
+ {
464
+ "description": "",
465
+ "key": "carene",
466
+ "name": "Carene",
467
+ "type": "terpene",
468
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Carene",
469
+ "degrades_to": [],
470
+ "precursors": [],
471
+ "subtype": "monoterpene",
472
+ "CAS_number": "13466-78-9",
473
+ "chemical_formula": "C10H16",
474
+ "molar_mass": 136.238,
475
+ "density": null,
476
+ "boiling_point": null,
477
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/carene.png",
478
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/carene.svg"
479
+ },
480
+ {
481
+ "description": "Camphene is a bicyclic organic compound. It is one of the most pervasive monoterpenes. As for other terpenes, it is insoluble in water, flammable, colorless, and has a pungent smell.",
482
+ "key": "camphene",
483
+ "name": "Camphene",
484
+ "type": "terpene",
485
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Camphene",
486
+ "degrades_to": [],
487
+ "precursors": [],
488
+ "subtype": "monoterpene",
489
+ "CAS_number": "79-92-5",
490
+ "chemical_formula": "C10H16",
491
+ "molar_mass": 136.238,
492
+ "density": null,
493
+ "boiling_point": null,
494
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/camphene.png",
495
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/camphene.svg"
496
+ },
497
+ {
498
+ "description": "",
499
+ "key": "terpinolene",
500
+ "name": "Terpinolene",
501
+ "type": "terpene",
502
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Terpinolene",
503
+ "degrades_to": [],
504
+ "precursors": [],
505
+ "subtype": "monoterpene",
506
+ "CAS_number": "586-62-9",
507
+ "chemical_formula": "C10H16",
508
+ "molar_mass": 136.238,
509
+ "density": null,
510
+ "boiling_point": null,
511
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/terpinolene.png",
512
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/terpinolene.svg"
513
+ },
514
+ {
515
+ "description": "Humulene, also known as \u03b1-humulene or \u03b1-caryophyllene, is a naturally occurring monocyclic sesquiterpene (C15H24), containing an 11-membered ring and consisting of 3 isoprene units containing three nonconjugated C=C double bonds, two of them being triply substituted and one being doubly substituted. It was first found in the essential oils of Humulus lupulus (hops), from which it derives its name. Humulene is an isomer of \u03b2-caryophyllene, and the two are often found together as a mixture in many aromatic plants.",
516
+ "key": "humulene",
517
+ "name": "Humulene",
518
+ "type": "terpene",
519
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Humulene",
520
+ "degrades_to": [],
521
+ "precursors": [],
522
+ "subtype": "sesquiterpene",
523
+ "CAS_number": "6753-98-6",
524
+ "chemical_formula": "C15H24",
525
+ "molar_mass": 204.357,
526
+ "density": null,
527
+ "boiling_point": null,
528
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/humulene.png",
529
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/humulene.svg"
530
+ },
531
+ {
532
+ "description": "Guaiol or champacol is an organic compound, a sesquiterpenoid alcohol found in several plants, especially in the oil of guaiacum and cypress pine. It is a crystalline solid that melts at 92 \u00b0C. Guaiol is one of many terpenes found in Cannabis and it has been associated with anxiolytic activity.",
533
+ "key": "guaiol",
534
+ "name": "Guaiol",
535
+ "type": "terpene",
536
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Guaiol",
537
+ "degrades_to": [],
538
+ "precursors": [],
539
+ "subtype": "sesquiterpenoid",
540
+ "CAS_number": "489-86-1",
541
+ "chemical_formula": "C15H26O",
542
+ "molar_mass": 222.372,
543
+ "density": null,
544
+ "boiling_point": null,
545
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/guaiol.png",
546
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/guaiol.svg"
547
+ },
548
+ {
549
+ "description": "Nerolidol, also known as peruviol and penetrol , is a naturally occurring sesquiterpene alcohol. A colorless liquid, it is found in the essential oils of many types of plants and flowers. There are four isomers of nerolidol', which differ in the geometry about the central double bond and configuration of the hydroxyl-bearing carbon, but most applications use such a mixture.",
550
+ "key": "nerolidol",
551
+ "name": "Nerolidol",
552
+ "type": "terpene",
553
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Nerolidol",
554
+ "degrades_to": [],
555
+ "precursors": [],
556
+ "subtype": "sesquiterpene",
557
+ "CAS_number": "7212-44-4",
558
+ "chemical_formula": "C15H26O",
559
+ "molar_mass": 222.37,
560
+ "density": null,
561
+ "boiling_point": null,
562
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/nerolidol.png",
563
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/nerolidol.svg"
564
+ },
565
+ {
566
+ "description": "Eucalyptol (also called cineole) is a monoterpenoid colorless liquid, and a bicyclic ether. It has a fresh camphor-like odor and a spicy, cooling taste. It is insoluble in water, but miscible with organic solvents.",
567
+ "key": "eucalyptol",
568
+ "name": "Eucalyptol",
569
+ "type": "terpene",
570
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Eucalyptol",
571
+ "degrades_to": [],
572
+ "precursors": [],
573
+ "subtype": "monoterpenoid",
574
+ "CAS_number": "470-82-6",
575
+ "chemical_formula": "C10H18O",
576
+ "molar_mass": 154.249,
577
+ "density": 0.9225,
578
+ "boiling_point": null,
579
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/eucalyptol.png",
580
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/eucalyptol.svg"
581
+ },
582
+ {
583
+ "description": "Linalool () refers to two enantiomers of a naturally occurring terpene alcohol found in many flowers and spice plants. Linalool has multiple commercial applications, the majority of which are based on its pleasant scent (floral, with a touch of spiciness). A colorless oil, linalool is classified as an acyclic monoterpenoid.",
584
+ "key": "linalool",
585
+ "name": "Linalool",
586
+ "type": "terpene",
587
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Linalool",
588
+ "degrades_to": [],
589
+ "precursors": [],
590
+ "subtype": "monoterpenoid",
591
+ "CAS_number": "78-70-6",
592
+ "chemical_formula": "C10H18O",
593
+ "molar_mass": 154.253,
594
+ "density": null,
595
+ "boiling_point": null,
596
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/linalool.png",
597
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/linalool.svg"
598
+ },
599
+ {
600
+ "description": "",
601
+ "key": "isopulegol",
602
+ "name": "Isopulegol",
603
+ "type": "terpene",
604
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Isopulegol",
605
+ "degrades_to": [],
606
+ "precursors": [],
607
+ "subtype": "monoterpenoid",
608
+ "CAS_number": "89-79-2"
609
+ },
610
+ {
611
+ "description": "",
612
+ "key": "alpha_bisabolol",
613
+ "name": "Alpha-Bisabolol",
614
+ "type": "terpene",
615
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Bisabolol",
616
+ "degrades_to": [],
617
+ "precursors": [],
618
+ "subtype": "sesquiterpenoid",
619
+ "CAS_number": "23089-26-1",
620
+ "chemical_formula": "C15H26O",
621
+ "molar_mass": 222.372,
622
+ "density": null,
623
+ "boiling_point": null,
624
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_bisabolol.png",
625
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_bisabolol.svg"
626
+ },
627
+ {
628
+ "description": "Geraniol is a monoterpenoid and an alcohol. It is the primary component of citronella oil and is a primary component of rose oil, palmarosa oil. It is a colorless oil, although commercial samples can appear yellow.",
629
+ "key": "geraniol",
630
+ "name": "Geraniol",
631
+ "type": "terpene",
632
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Geraniol",
633
+ "degrades_to": [],
634
+ "precursors": [
635
+ "linalool"
636
+ ],
637
+ "subtype": "sesquiterpenoid",
638
+ "CAS_number": "106-24-1",
639
+ "chemical_formula": "C10H18O",
640
+ "molar_mass": 154.253,
641
+ "density": null,
642
+ "boiling_point": null,
643
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/geraniol.png",
644
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/geraniol.svg"
645
+ }
646
+ ]
data/cannabinoids.json ADDED
@@ -0,0 +1,291 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [
2
+ {
3
+ "description": "",
4
+ "key": "delta_9_thc",
5
+ "name": "Delta-9 THC",
6
+ "scientific_name": "\u0394-9-Tetrahydrocannabinol",
7
+ "type": "cannabinoid",
8
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Tetrahydrocannabinol",
9
+ "degrades_to": [],
10
+ "precursors": [
11
+ "thca"
12
+ ],
13
+ "subtype": "",
14
+ "CAS_number": "1972-08-3",
15
+ "chemical_formula": "C21H30O2",
16
+ "molar_mass": 314.469,
17
+ "density": null,
18
+ "boiling_point": null,
19
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/delta_9_thc.png",
20
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/delta_9_thc.svg"
21
+ },
22
+ {
23
+ "description": "Tetrahydrocannabinolic acid (THCA, 2-COOH-THC; conjugate base tetrahydrocannabinolate) is a precursor of tetrahydrocannabinol (THC), an active component of cannabis.THCA is found in variable quantities in fresh, undried cannabis, but is progressively decarboxylated to THC with drying, and especially under intense heating such as when cannabis is smoked or cooked into cannabis edibles. THCA is often the majority constituent in cannabis resin concentrates, such as hashish and hash oil, when prepared from high-THC cannabis fresh plant material, frequently comprising between 50% and 90% by weight.",
24
+ "key": "thca",
25
+ "name": "THCA",
26
+ "scientific_name": "Tetrahydrocannabinolic acid",
27
+ "type": "cannabinoid",
28
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Tetrahydrocannabinolic_acid",
29
+ "degrades_to": [
30
+ "delta_9_thc"
31
+ ],
32
+ "precursors": [],
33
+ "subtype": "",
34
+ "CAS_number": "23978-85-0",
35
+ "chemical_formula": "C22H30O4",
36
+ "molar_mass": 358.478,
37
+ "density": null,
38
+ "boiling_point": null,
39
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/thca.png",
40
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/thca.svg"
41
+ },
42
+ {
43
+ "description": "\u0394-8-tetrahydrocannabinol (delta-8-THC, \u03948-THC) is a psychoactive cannabinoid found in the Cannabis plant.",
44
+ "key": "delta_8_thc",
45
+ "name": "Delta-8 THC",
46
+ "scientific_name": "\u0394-8-Tetrahydrocannabinol",
47
+ "type": "cannabinoid",
48
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Delta-8-Tetrahydrocannabinol",
49
+ "degrades_to": [],
50
+ "precursors": [],
51
+ "subtype": "",
52
+ "CAS_number": "5957-75-5",
53
+ "chemical_formula": "C21H30O2",
54
+ "molar_mass": 314.5,
55
+ "density": null,
56
+ "boiling_point": null,
57
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/delta_8_thc.png",
58
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/delta_8_thc.svg"
59
+ },
60
+ {
61
+ "description": "Tetrahydrocannabivarin (THCV, THV, O-4394, GWP42004) is a homologue of tetrahydrocannabinol (THC) having a propyl (3-carbon) side chain instead of pentyl (5-carbon), making it non-psychoactive in lower doses. It has been shown to exhibit neuroprotective activity, appetite suppression, glycemic control and reduced side effects compared to THC, making it a potential treatment for management of obesity and diabetes.",
62
+ "key": "thcv",
63
+ "name": "THCV",
64
+ "scientific_name": "Tetrahydrocannabivarin",
65
+ "type": "cannabinoid",
66
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Tetrahydrocannabivarin",
67
+ "degrades_to": [],
68
+ "precursors": [
69
+ "thcva"
70
+ ],
71
+ "subtype": "",
72
+ "CAS_number": "31262-37-0",
73
+ "chemical_formula": "C19H26O2",
74
+ "molar_mass": 286.415,
75
+ "density": null,
76
+ "boiling_point": null,
77
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/thcv.png",
78
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/thcv.svg"
79
+ },
80
+ {
81
+ "description": "",
82
+ "key": "thcva",
83
+ "name": "THCVA",
84
+ "scientific_name": "Tetrahydrocannabivarinic acid",
85
+ "type": "cannabinoid",
86
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Tetrahydrocannabivarinic_acid",
87
+ "degrades_to": [
88
+ "thcv"
89
+ ],
90
+ "precursors": [],
91
+ "subtype": "",
92
+ "CAS_number": "24274-48-4"
93
+ },
94
+ {
95
+ "description": "Cannabigerol (CBG) is one of more than 120 identified cannabinoid compounds found in the plant genus Cannabis. Cannabigerol is the decarboxylated form of cannabigerolic acid, the parent molecule from which other cannabinoids are synthesized.Cannabigerol is normally a minor constituent of cannabis. During plant growth, most of the cannabigerol is converted into other cannabinoids, primarily tetrahydrocannabinol (THC) or cannabidiol (CBD), leaving about 1% cannabigerol in the plant.",
96
+ "key": "cbg",
97
+ "name": "CBG",
98
+ "scientific_name": "Cannabigerol",
99
+ "type": "cannabinoid",
100
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabigerol",
101
+ "degrades_to": [],
102
+ "precursors": [
103
+ "cbga"
104
+ ],
105
+ "subtype": "",
106
+ "CAS_number": "25654-31-3",
107
+ "chemical_formula": "C21H32O2",
108
+ "molar_mass": 316.485,
109
+ "density": null,
110
+ "boiling_point": null,
111
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbg.png",
112
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbg.svg"
113
+ },
114
+ {
115
+ "description": "Cannabigerolic acid (CBGA) is the acidic form of cannabigerol (CBG). It is a dihydroxybenzoic acid and olivetolic acid in which the hydrogen at position 3 is substituted by a geranyl group. It is a biosynthetic precursor to Delta-9-tetrahydrocannabinol, which is the principal psychoactive constituent of the Cannabis plant.",
116
+ "key": "cbga",
117
+ "name": "CBGA",
118
+ "scientific_name": "Cannabigerolic acid",
119
+ "type": "cannabinoid",
120
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabigerolic_acid",
121
+ "degrades_to": [
122
+ "cbg"
123
+ ],
124
+ "precursors": [],
125
+ "subtype": "",
126
+ "CAS_number": "25555-57-1",
127
+ "chemical_formula": "C22H32O4",
128
+ "molar_mass": 360.494,
129
+ "density": null,
130
+ "boiling_point": null,
131
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbga.png",
132
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbga.svg"
133
+ },
134
+ {
135
+ "description": "Cannabinol (CBN) is a mildly psychoactive cannabinoid that acts as a low affinity partial agonist at both CB1 and CB2 receptors. This activity at CB1 and CB2 receptors constitutes interaction of CBN with the endocannabinoid system (ECS).\nCBN was the first cannabis compound to be isolated from cannabis extract in the late 1800s.",
136
+ "key": "cbn",
137
+ "name": "CBN",
138
+ "scientific_name": "Cannabinol",
139
+ "type": "cannabinoid",
140
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabinol",
141
+ "degrades_to": [],
142
+ "precursors": [],
143
+ "subtype": "",
144
+ "CAS_number": "521-35-7",
145
+ "chemical_formula": "C21H26O2",
146
+ "molar_mass": 310.437,
147
+ "density": null,
148
+ "boiling_point": null,
149
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbn.png",
150
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbn.svg"
151
+ },
152
+ {
153
+ "description": "Cannabidivarin (CBDV, GWP42006) is a non-intoxicating psychoactive cannabinoid found in Cannabis. It is a homolog (chemistry) of cannabidiol (CBD), with the side-chain shortened by two methylene bridges (CH2 units).\nAlthough cannabidivarin (CBDV) is usually a minor constituent of the cannabinoid profile, enhanced levels of CBDV have been reported in feral populations of C. indica ( = C. sativa ssp.",
154
+ "key": "cbdv",
155
+ "name": "CBDV",
156
+ "scientific_name": "Cannabidivarin",
157
+ "type": "cannabinoid",
158
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabidivarin",
159
+ "degrades_to": [],
160
+ "precursors": [
161
+ "cbdva"
162
+ ],
163
+ "subtype": "",
164
+ "CAS_number": "24274-48-4",
165
+ "chemical_formula": "C19H26O2",
166
+ "molar_mass": 286.415,
167
+ "density": null,
168
+ "boiling_point": null,
169
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbdv.png",
170
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbdv.svg"
171
+ },
172
+ {
173
+ "description": "",
174
+ "key": "cbdva",
175
+ "name": "Cannabidivarinic acid (CBDVA)",
176
+ "type": "cannabinoid",
177
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabidivarinic_acid",
178
+ "degrades_to": [
179
+ "cbdv"
180
+ ],
181
+ "precursors": [],
182
+ "subtype": "",
183
+ "CAS_number": "1245629-14-6"
184
+ },
185
+ {
186
+ "description": "Cannabichromene (CBC), also called cannabichrome, cannanbichromene, pentylcannabichromene or cannabinochromene, exhibits anti-inflammatory properties in vitro, which may, theoretically, contribute to cannabis analgesic effects.\nIt is a phytocannabinoid, one of the hundreds of cannabinoids found in the Cannabis plant. It bears structural similarity to the other natural cannabinoids, including tetrahydrocannabinol (THC), tetrahydrocannabivarin (THCV), cannabidiol (CBD), and cannabinol (CBN), among others.",
187
+ "key": "cbc",
188
+ "name": "CBC",
189
+ "scientific_name": "Cannabichromene",
190
+ "type": "cannabinoid",
191
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabichromene",
192
+ "degrades_to": [],
193
+ "precursors": [
194
+ "cbca"
195
+ ],
196
+ "subtype": "",
197
+ "CAS_number": "20675-51-8",
198
+ "chemical_formula": "C21H30O2",
199
+ "molar_mass": 314.469,
200
+ "density": null,
201
+ "boiling_point": null,
202
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbc.png",
203
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbc.svg"
204
+ },
205
+ {
206
+ "description": "",
207
+ "key": "cbca",
208
+ "name": "CBCA",
209
+ "scientific_name": "Cannabichromenenic acid",
210
+ "type": "cannabinoid",
211
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabichromenic_acid",
212
+ "degrades_to": [
213
+ "cbc"
214
+ ],
215
+ "precursors": [],
216
+ "subtype": "",
217
+ "CAS_number": "32556-78-4",
218
+ "chemical_formula": "C22H30O4",
219
+ "molar_mass": 358.478,
220
+ "density": null,
221
+ "boiling_point": null,
222
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbca.png",
223
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbca.svg"
224
+ },
225
+ {
226
+ "description": "Cannabichromevarin (CBCV), also known as cannabivarichromene) is one of over 100 variants of cannabinoid chemical compounds that act on cannabinoid receptors. CBCV is a phytocannabinoid found naturally in cannabis, and is a propyl cannabinoid and an effective anticonvulsant and used to treat brain cancer and epilepsyCBCV was first identified at the University of Nagasaki in 1975 from marijuana from Thailand. CBCV is not thought to be psychoactive or impairing in any way, and is believed to be safe for children and adults and is a compound found in medical marijuana.",
227
+ "key": "cbcv",
228
+ "name": "CBCV",
229
+ "scientific_name": "Cannabichromevarin",
230
+ "type": "cannabinoid",
231
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabichromevarin",
232
+ "degrades_to": [],
233
+ "precursors": [],
234
+ "subtype": "",
235
+ "CAS_number": "62248-85-9",
236
+ "chemical_formula": "C19H26O2",
237
+ "molar_mass": 286.415,
238
+ "density": null,
239
+ "boiling_point": null,
240
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbcv.png",
241
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbcv.svg"
242
+ },
243
+ {
244
+ "description": "Cannabitriol ((+)-CBT, (S,S)-9,10-Dihydroxy-\u03946a(10a)-THC) is a phytocannabinoid first isolated in 1966, an oxidation product of tetrahydrocannabinol which has been identified both as a trace component of cannabis and as a metabolite in cannabis users. Its pharmacology has been little studied, though it has been found to act as an antiestrogen and aromatase inhibitor.",
245
+ "key": "cbt",
246
+ "name": "CBT",
247
+ "scientific_name": "Cannabitriol",
248
+ "type": "cannabinoid",
249
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabitriol",
250
+ "degrades_to": [],
251
+ "precursors": [],
252
+ "subtype": "",
253
+ "CAS_number": "52298-89-8",
254
+ "chemical_formula": "C21H30O4",
255
+ "molar_mass": 346.467,
256
+ "density": null,
257
+ "boiling_point": null
258
+ },
259
+ {
260
+ "description": "Cannabicyclol (CBL) is a non-psychoactive cannabinoid found in Cannabis. CBL is a degradative product like cannabinol, with cannabichromene degrading into CBL through natural irradiation or under acid conditions.CBL is not scheduled under the Convention on Psychotropic Substances.",
261
+ "key": "cbl",
262
+ "name": "CBL",
263
+ "scientific_name": "Cannabicyclol",
264
+ "type": "cannabinoid",
265
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabicyclol",
266
+ "degrades_to": [],
267
+ "precursors": [],
268
+ "subtype": "",
269
+ "CAS_number": "55286-91-5",
270
+ "chemical_formula": "C21H30O2",
271
+ "molar_mass": 314.469,
272
+ "density": null,
273
+ "boiling_point": null,
274
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbl.png",
275
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/cannabinoids/cbl.svg"
276
+ },
277
+ {
278
+ "description": "",
279
+ "key": "cbla",
280
+ "name": "CBLA",
281
+ "scientific_name": "Cannabicyclolic acid",
282
+ "type": "cannabinoid",
283
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Cannabicyclolic_acid",
284
+ "degrades_to": [
285
+ "cbl"
286
+ ],
287
+ "precursors": [],
288
+ "subtype": "",
289
+ "CAS_number": "22198-35-0"
290
+ }
291
+ ]
data/terpenes.json ADDED
@@ -0,0 +1,357 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [
2
+ {
3
+ "description": "",
4
+ "key": "beta_pinene",
5
+ "name": "beta-Pinene",
6
+ "type": "terpene",
7
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Beta-Pinene",
8
+ "degrades_to": [],
9
+ "precursors": [],
10
+ "subtype": "monoterpene",
11
+ "CAS_number": "127-91-3",
12
+ "chemical_formula": "C10H16",
13
+ "molar_mass": 136.238,
14
+ "density": null,
15
+ "boiling_point": null,
16
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_pinene.png",
17
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_pinene.svg"
18
+ },
19
+ {
20
+ "description": "",
21
+ "key": "d_limonene",
22
+ "name": "D-Limonene",
23
+ "type": "terpene",
24
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Limonene",
25
+ "degrades_to": [
26
+ "p_cymene"
27
+ ],
28
+ "precursors": [],
29
+ "subtype": "monoterpene",
30
+ "CAS_number": "5989-27-5",
31
+ "chemical_formula": "C10H16",
32
+ "molar_mass": 136.238,
33
+ "density": null,
34
+ "boiling_point": null,
35
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/d_limonene.png",
36
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/d_limonene.svg"
37
+ },
38
+ {
39
+ "description": "p-Cymene is a naturally occurring aromatic organic compound. It is classified as an alkylbenzene related to a monoterpene. Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group.",
40
+ "key": "p_cymene",
41
+ "name": "p-Cymene",
42
+ "type": "terpene",
43
+ "wikipedia_url": "https://en.wikipedia.org/wiki/p-Cymene",
44
+ "degrades_to": [],
45
+ "precursors": [
46
+ "d_limonene"
47
+ ],
48
+ "subtype": "monoterpene",
49
+ "CAS_number": "99-87-6",
50
+ "chemical_formula": "C10H14",
51
+ "molar_mass": 134.222,
52
+ "density": null,
53
+ "boiling_point": null,
54
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/p_cymene.png",
55
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/p_cymene.svg"
56
+ },
57
+ {
58
+ "description": "",
59
+ "key": "beta_caryophyllene",
60
+ "name": "beta-Caryophyllene",
61
+ "type": "terpene",
62
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Caryophyllene",
63
+ "degrades_to": [
64
+ "caryophyllene_oxide"
65
+ ],
66
+ "precursors": [],
67
+ "subtype": "sesquiterpene",
68
+ "CAS_number": "87-44-5",
69
+ "chemical_formula": "C15H24",
70
+ "molar_mass": 204.357,
71
+ "density": null,
72
+ "boiling_point": null,
73
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_caryophyllene.png",
74
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_caryophyllene.svg"
75
+ },
76
+ {
77
+ "description": "",
78
+ "key": "caryophyllene_oxide",
79
+ "name": "Caryophyllene Oxide",
80
+ "type": "terpene",
81
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Caryophyllene_oxide",
82
+ "degrades_to": [],
83
+ "precursors": [
84
+ "beta_caryophyllene"
85
+ ],
86
+ "subtype": "sesquiterpenoid",
87
+ "CAS_number": "1139-30-6"
88
+ },
89
+ {
90
+ "description": "",
91
+ "key": "gamma_terpinene",
92
+ "name": "Gamma Terpinene",
93
+ "type": "terpene",
94
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Gamma-Terpinene",
95
+ "degrades_to": [],
96
+ "precursors": [],
97
+ "subtype": "monoterpene",
98
+ "CAS_number": "99-85-4",
99
+ "chemical_formula": "C10H16",
100
+ "molar_mass": 136.238,
101
+ "density": null,
102
+ "boiling_point": null,
103
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/gamma_terpinene.png",
104
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/gamma_terpinene.svg"
105
+ },
106
+ {
107
+ "description": "",
108
+ "key": "alpha_terpinene",
109
+ "name": "Alpha Terpinene",
110
+ "type": "terpene",
111
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Alpha-Terpinene",
112
+ "degrades_to": [],
113
+ "precursors": [],
114
+ "subtype": "monoterpene",
115
+ "CAS_number": "99-86-5",
116
+ "chemical_formula": "C10H16",
117
+ "molar_mass": 136.238,
118
+ "density": null,
119
+ "boiling_point": null,
120
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_terpinene.png",
121
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_terpinene.svg"
122
+ },
123
+ {
124
+ "description": "",
125
+ "key": "alpha_pinene",
126
+ "name": "Alpha-Pinene",
127
+ "type": "terpene",
128
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Alpha-Pinene",
129
+ "degrades_to": [],
130
+ "precursors": [],
131
+ "subtype": "monoterpene",
132
+ "CAS_number": "80-56-8",
133
+ "chemical_formula": "C10H16",
134
+ "molar_mass": 136.238,
135
+ "density": 0.858,
136
+ "boiling_point": null,
137
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_pinene.png",
138
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_pinene.svg"
139
+ },
140
+ {
141
+ "description": "",
142
+ "key": "beta_myrcene",
143
+ "name": "Beta-Myrcene",
144
+ "type": "terpene",
145
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Myrcene",
146
+ "degrades_to": [],
147
+ "precursors": [],
148
+ "subtype": "monoterpene",
149
+ "CAS_number": "123-35-3",
150
+ "chemical_formula": "C10H16",
151
+ "molar_mass": 136.238,
152
+ "density": null,
153
+ "boiling_point": null,
154
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_myrcene.png",
155
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/beta_myrcene.svg"
156
+ },
157
+ {
158
+ "description": "Ocimenes are a group of isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. \u03b1-Ocimene and the two \u03b2-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha isomer.",
159
+ "key": "ocimene",
160
+ "name": "Ocimene",
161
+ "type": "terpene",
162
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Ocimene",
163
+ "degrades_to": [],
164
+ "precursors": [],
165
+ "subtype": "monoterpene",
166
+ "CAS_number": "13877-91-3",
167
+ "chemical_formula": "C10H16[1]",
168
+ "molar_mass": 136.24,
169
+ "density": null,
170
+ "boiling_point": null,
171
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/ocimene.png",
172
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/ocimene.svg"
173
+ },
174
+ {
175
+ "description": "",
176
+ "key": "carene",
177
+ "name": "Carene",
178
+ "type": "terpene",
179
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Carene",
180
+ "degrades_to": [],
181
+ "precursors": [],
182
+ "subtype": "monoterpene",
183
+ "CAS_number": "13466-78-9",
184
+ "chemical_formula": "C10H16",
185
+ "molar_mass": 136.238,
186
+ "density": null,
187
+ "boiling_point": null,
188
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/carene.png",
189
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/carene.svg"
190
+ },
191
+ {
192
+ "description": "Camphene is a bicyclic organic compound. It is one of the most pervasive monoterpenes. As for other terpenes, it is insoluble in water, flammable, colorless, and has a pungent smell.",
193
+ "key": "camphene",
194
+ "name": "Camphene",
195
+ "type": "terpene",
196
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Camphene",
197
+ "degrades_to": [],
198
+ "precursors": [],
199
+ "subtype": "monoterpene",
200
+ "CAS_number": "79-92-5",
201
+ "chemical_formula": "C10H16",
202
+ "molar_mass": 136.238,
203
+ "density": null,
204
+ "boiling_point": null,
205
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/camphene.png",
206
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/camphene.svg"
207
+ },
208
+ {
209
+ "description": "",
210
+ "key": "terpinolene",
211
+ "name": "Terpinolene",
212
+ "type": "terpene",
213
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Terpinolene",
214
+ "degrades_to": [],
215
+ "precursors": [],
216
+ "subtype": "monoterpene",
217
+ "CAS_number": "586-62-9",
218
+ "chemical_formula": "C10H16",
219
+ "molar_mass": 136.238,
220
+ "density": null,
221
+ "boiling_point": null,
222
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/terpinolene.png",
223
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/terpinolene.svg"
224
+ },
225
+ {
226
+ "description": "Humulene, also known as \u03b1-humulene or \u03b1-caryophyllene, is a naturally occurring monocyclic sesquiterpene (C15H24), containing an 11-membered ring and consisting of 3 isoprene units containing three nonconjugated C=C double bonds, two of them being triply substituted and one being doubly substituted. It was first found in the essential oils of Humulus lupulus (hops), from which it derives its name. Humulene is an isomer of \u03b2-caryophyllene, and the two are often found together as a mixture in many aromatic plants.",
227
+ "key": "humulene",
228
+ "name": "Humulene",
229
+ "type": "terpene",
230
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Humulene",
231
+ "degrades_to": [],
232
+ "precursors": [],
233
+ "subtype": "sesquiterpene",
234
+ "CAS_number": "6753-98-6",
235
+ "chemical_formula": "C15H24",
236
+ "molar_mass": 204.357,
237
+ "density": null,
238
+ "boiling_point": null,
239
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/humulene.png",
240
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/humulene.svg"
241
+ },
242
+ {
243
+ "description": "Guaiol or champacol is an organic compound, a sesquiterpenoid alcohol found in several plants, especially in the oil of guaiacum and cypress pine. It is a crystalline solid that melts at 92 \u00b0C. Guaiol is one of many terpenes found in Cannabis and it has been associated with anxiolytic activity.",
244
+ "key": "guaiol",
245
+ "name": "Guaiol",
246
+ "type": "terpene",
247
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Guaiol",
248
+ "degrades_to": [],
249
+ "precursors": [],
250
+ "subtype": "sesquiterpenoid",
251
+ "CAS_number": "489-86-1",
252
+ "chemical_formula": "C15H26O",
253
+ "molar_mass": 222.372,
254
+ "density": null,
255
+ "boiling_point": null,
256
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/guaiol.png",
257
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/guaiol.svg"
258
+ },
259
+ {
260
+ "description": "Nerolidol, also known as peruviol and penetrol , is a naturally occurring sesquiterpene alcohol. A colorless liquid, it is found in the essential oils of many types of plants and flowers. There are four isomers of nerolidol', which differ in the geometry about the central double bond and configuration of the hydroxyl-bearing carbon, but most applications use such a mixture.",
261
+ "key": "nerolidol",
262
+ "name": "Nerolidol",
263
+ "type": "terpene",
264
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Nerolidol",
265
+ "degrades_to": [],
266
+ "precursors": [],
267
+ "subtype": "sesquiterpene",
268
+ "CAS_number": "7212-44-4",
269
+ "chemical_formula": "C15H26O",
270
+ "molar_mass": 222.37,
271
+ "density": null,
272
+ "boiling_point": null,
273
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/nerolidol.png",
274
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/nerolidol.svg"
275
+ },
276
+ {
277
+ "description": "Eucalyptol (also called cineole) is a monoterpenoid colorless liquid, and a bicyclic ether. It has a fresh camphor-like odor and a spicy, cooling taste. It is insoluble in water, but miscible with organic solvents.",
278
+ "key": "eucalyptol",
279
+ "name": "Eucalyptol",
280
+ "type": "terpene",
281
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Eucalyptol",
282
+ "degrades_to": [],
283
+ "precursors": [],
284
+ "subtype": "monoterpenoid",
285
+ "CAS_number": "470-82-6",
286
+ "chemical_formula": "C10H18O",
287
+ "molar_mass": 154.249,
288
+ "density": 0.9225,
289
+ "boiling_point": null,
290
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/eucalyptol.png",
291
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/eucalyptol.svg"
292
+ },
293
+ {
294
+ "description": "Linalool () refers to two enantiomers of a naturally occurring terpene alcohol found in many flowers and spice plants. Linalool has multiple commercial applications, the majority of which are based on its pleasant scent (floral, with a touch of spiciness). A colorless oil, linalool is classified as an acyclic monoterpenoid.",
295
+ "key": "linalool",
296
+ "name": "Linalool",
297
+ "type": "terpene",
298
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Linalool",
299
+ "degrades_to": [],
300
+ "precursors": [],
301
+ "subtype": "monoterpenoid",
302
+ "CAS_number": "78-70-6",
303
+ "chemical_formula": "C10H18O",
304
+ "molar_mass": 154.253,
305
+ "density": null,
306
+ "boiling_point": null,
307
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/linalool.png",
308
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/linalool.svg"
309
+ },
310
+ {
311
+ "description": "",
312
+ "key": "isopulegol",
313
+ "name": "Isopulegol",
314
+ "type": "terpene",
315
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Isopulegol",
316
+ "degrades_to": [],
317
+ "precursors": [],
318
+ "subtype": "monoterpenoid",
319
+ "CAS_number": "89-79-2"
320
+ },
321
+ {
322
+ "description": "",
323
+ "key": "alpha_bisabolol",
324
+ "name": "Alpha-Bisabolol",
325
+ "type": "terpene",
326
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Bisabolol",
327
+ "degrades_to": [],
328
+ "precursors": [],
329
+ "subtype": "sesquiterpenoid",
330
+ "CAS_number": "23089-26-1",
331
+ "chemical_formula": "C15H26O",
332
+ "molar_mass": 222.372,
333
+ "density": null,
334
+ "boiling_point": null,
335
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_bisabolol.png",
336
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/alpha_bisabolol.svg"
337
+ },
338
+ {
339
+ "description": "Geraniol is a monoterpenoid and an alcohol. It is the primary component of citronella oil and is a primary component of rose oil, palmarosa oil. It is a colorless oil, although commercial samples can appear yellow.",
340
+ "key": "geraniol",
341
+ "name": "Geraniol",
342
+ "type": "terpene",
343
+ "wikipedia_url": "https://en.wikipedia.org/wiki/Geraniol",
344
+ "degrades_to": [],
345
+ "precursors": [
346
+ "linalool"
347
+ ],
348
+ "subtype": "sesquiterpenoid",
349
+ "CAS_number": "106-24-1",
350
+ "chemical_formula": "C10H18O",
351
+ "molar_mass": 154.253,
352
+ "density": null,
353
+ "boiling_point": null,
354
+ "image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/geraniol.png",
355
+ "chemical_structure_image_url": "https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/images/terpenes/geraniol.svg"
356
+ }
357
+ ]
get_cannabis_analytes.py ADDED
@@ -0,0 +1,631 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ """
2
+ Cannabis Analytes
3
+ Copyright (c) 2023 Cannlytics
4
+
5
+ Authors:
6
+ Keegan Skeate <https://github.com/keeganskeate>
7
+ Candace O'Sullivan-Sutherland <https://github.com/candy-o>
8
+ Created: 10/10/2023
9
+ Updated: 10/10/2023
10
+ License: <https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main/LICENSE>
11
+ """
12
+ # Standard imports:
13
+ import json
14
+ import os
15
+ from time import sleep
16
+
17
+ # External imports:
18
+ from bs4 import BeautifulSoup
19
+ import requests
20
+
21
+
22
+ def get_chemical_data(url):
23
+ """Get chemical data from Wikipedia page."""
24
+ response = requests.get(url)
25
+ soup = BeautifulSoup(response.content, 'html.parser')
26
+ infobox = soup.find('table', {'class': 'infobox'})
27
+ if not infobox:
28
+ return None
29
+ rows = infobox.find_all('tr')
30
+ data = {}
31
+ for row in rows:
32
+ header_cell = row.find('th')
33
+ data_cell = row.find('td')
34
+ if header_cell and data_cell:
35
+ key_text = header_cell.get_text()
36
+ if 'Chemical formula' in key_text or 'Formula' in key_text:
37
+ data['chemical_formula'] = data_cell.get_text().strip()
38
+ elif 'Molar mass' in key_text:
39
+ data['molar_mass'] = data_cell.get_text().strip()
40
+ elif 'Density' in key_text:
41
+ data['density'] = data_cell.get_text().strip()
42
+ elif 'Boiling point' in key_text:
43
+ data['boiling_point'] = data_cell.get_text().strip()
44
+ if not data:
45
+ for row in rows:
46
+ row_text = row.get_text()
47
+ if 'Chemical formula' in row_text or 'Formula' in row_text:
48
+ key = 'chemical_formula'
49
+ elif 'Molar mass' in row_text:
50
+ key = 'molar_mass'
51
+ elif 'Density' in row_text:
52
+ key = 'density'
53
+ elif 'Boiling point' in row_text:
54
+ key = 'boiling_point'
55
+ else:
56
+ continue
57
+ parts = [x for x in row_text.split('\n') if x]
58
+ data[key] = parts[1].strip()
59
+ return data
60
+
61
+
62
+ def standardize_chemical_data(data: dict):
63
+ """Standardize chemical data.
64
+ Notes: Density is measured in g/mL, Molar mass is measured in g/mol,
65
+ and boiling point is measured in °C.
66
+ """
67
+ standardized_data = {}
68
+
69
+ # Standard chemical formula.
70
+ standardized_data['chemical_formula'] = data.get('chemical_formula')
71
+
72
+ # Standard molar mass.
73
+ try:
74
+ standardized_data['molar_mass'] = float(data['molar_mass'].split()[0])
75
+ except:
76
+ standardized_data['molar_mass'] = None
77
+
78
+ # Standard density.
79
+ try:
80
+ density_value = float(data['density'].split('\xa0g')[0])
81
+ except:
82
+ density_value = None
83
+ standardized_data['density'] = density_value
84
+
85
+ # Standard Celsius boiling point.
86
+ try:
87
+ bp_celsius = float(data['boiling_point'].split('\xa0°C;')[0])
88
+ except:
89
+ bp_celsius = None
90
+ standardized_data['boiling_point'] = bp_celsius
91
+
92
+ return standardized_data
93
+
94
+
95
+ def add_chemical_data_for_analytes(analytes):
96
+ """Augment the chemical data for a list of analytes."""
97
+ for i, analyte in enumerate(analytes):
98
+ url = analyte['wikipedia_url']
99
+ if not url:
100
+ continue
101
+ chemical_data = get_chemical_data(url)
102
+ if chemical_data:
103
+ standard_chemical_data = standardize_chemical_data(chemical_data)
104
+ analytes[i].update(standard_chemical_data)
105
+ sleep(1)
106
+ return analytes
107
+
108
+
109
+ def get_wikipedia_summary(title, num_sentences=3):
110
+ """Get a brief summary of a Wikipedia page using the Wikipedia API."""
111
+ try:
112
+ base_url = "https://en.wikipedia.org/w/api.php"
113
+ params = {
114
+ 'format': 'json',
115
+ 'action': 'query',
116
+ 'prop': 'extracts',
117
+ 'exintro': True,
118
+ 'explaintext': True,
119
+ 'titles': title,
120
+ 'exsentences': num_sentences
121
+ }
122
+ response = requests.get(base_url, params=params)
123
+ response.raise_for_status()
124
+ data = response.json()
125
+ page = next(iter(data['query']['pages'].values()))
126
+ return page.get('extract', None)
127
+ except Exception as e:
128
+ print(f"Error fetching summary for {title}: {e}")
129
+ return None
130
+
131
+
132
+ def add_descriptions_to_analytes(analytes):
133
+ """Fetch and add Wikipedia summaries to analytes."""
134
+ for analyte in analytes:
135
+ analyte_name = analyte.get('scientific_name', analyte['name'])
136
+ description = get_wikipedia_summary(analyte_name)
137
+ sleep(1)
138
+ if description:
139
+ analyte['description'] = description.strip()
140
+ return analytes
141
+
142
+
143
+ def add_images_to_analytes(analytes, base_url):
144
+ """Add image and formula image URLs to analytes."""
145
+ for i, analyte in enumerate(analytes):
146
+ analysis = analyte['type']
147
+ key = analyte['key']
148
+ if os.path.exists(f'images/{analysis}s/{key}.png'):
149
+ image_url = f'{base_url}/images/{analysis}s/{key}.png'
150
+ analytes[i]['image_url'] = image_url
151
+ else:
152
+ print('Missing PNG:', analysis, analyte['key'])
153
+ if os.path.exists(f'images/{analysis}s/{key}.svg'):
154
+ analytes[i]['chemical_structure_image_url'] = image_url.replace('.png', '.svg')
155
+ else:
156
+ print('Missing SVG:', analysis, analyte['key'])
157
+ return analytes
158
+
159
+
160
+ def save_to_json(filename, data):
161
+ """Save data to a JSON file."""
162
+ with open(filename, 'w') as f:
163
+ json.dump(data, f, indent=4)
164
+
165
+
166
+ def save_data(analytes):
167
+ """Organize and save analytes data."""
168
+ analytes_by_type = categorize_analytes_by_type(analytes)
169
+ for analyte_type, items in analytes_by_type.items():
170
+ save_to_json(f"data/{analyte_type}s.json", items)
171
+ save_to_json("data/analytes.json", analytes)
172
+
173
+
174
+ def categorize_analytes_by_type(analytes):
175
+ """Categorize analytes by their type."""
176
+ analytes_by_type = {}
177
+ for analyte in analytes:
178
+ analyte_type = analyte['type']
179
+ analytes_by_type.setdefault(analyte_type, []).append(analyte)
180
+ return analytes_by_type
181
+
182
+
183
+ def get_cannabis_analytes(analytes):
184
+ """Get cannabis analytes."""
185
+ analytes = add_chemical_data_for_analytes(analytes)
186
+ base_url = 'https://huggingface.co/datasets/cannlytics/cannabis_analytes/blob/main'
187
+ analytes = add_images_to_analytes(analytes, base_url)
188
+ analytes = add_descriptions_to_analytes(analytes)
189
+ save_data(analytes)
190
+ return analytes
191
+
192
+
193
+ # === Test ===
194
+ # [✓] Tested: 2023-10-10 by Keegan Skeate <keegan@cannlytics>
195
+ if __name__ == '__main__':
196
+
197
+ # Beginning analyte data.
198
+ analytes = [
199
+ {
200
+ 'description': '',
201
+ 'key': 'delta_9_thc',
202
+ 'name': 'Delta-9 THC',
203
+ 'scientific_name': 'Δ-9-Tetrahydrocannabinol',
204
+ 'type': 'cannabinoid',
205
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Tetrahydrocannabinol',
206
+ 'degrades_to': [],
207
+ 'precursors': ['thca'],
208
+ 'subtype': '',
209
+ 'CAS_number': '1972-08-3'
210
+ },
211
+ {
212
+ 'description': '',
213
+ 'key': 'thca',
214
+ 'name': 'THCA',
215
+ 'scientific_name': 'Tetrahydrocannabinolic acid',
216
+ 'type': 'cannabinoid',
217
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Tetrahydrocannabinolic_acid',
218
+ 'degrades_to': ['delta_9_thc'],
219
+ 'precursors': [],
220
+ 'subtype': '',
221
+ 'CAS_number': '23978-85-0'
222
+ },
223
+ {
224
+ 'description': '',
225
+ 'key': 'delta_8_thc',
226
+ 'name': 'Delta-8 THC',
227
+ 'scientific_name': 'Δ-8-Tetrahydrocannabinol',
228
+ 'type': 'cannabinoid',
229
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Delta-8-Tetrahydrocannabinol',
230
+ 'degrades_to': [],
231
+ 'precursors': [],
232
+ 'subtype': '',
233
+ 'CAS_number': '5957-75-5'
234
+ },
235
+ {
236
+ 'description': '',
237
+ 'key': 'thcv',
238
+ 'name': 'THCV',
239
+ 'scientific_name': 'Tetrahydrocannabivarin',
240
+ 'type': 'cannabinoid',
241
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Tetrahydrocannabivarin',
242
+ 'degrades_to': [],
243
+ 'precursors': ['thcva'],
244
+ 'subtype': '',
245
+ 'CAS_number': '31262-37-0'
246
+ },
247
+ {
248
+ 'description': '',
249
+ 'key': 'thcva',
250
+ 'name': 'THCVA',
251
+ 'scientific_name': 'Tetrahydrocannabivarinic acid',
252
+ 'type': 'cannabinoid',
253
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Tetrahydrocannabivarinic_acid',
254
+ 'degrades_to': ['thcv'],
255
+ 'precursors': [],
256
+ 'subtype': '',
257
+ 'CAS_number': '24274-48-4'
258
+ },
259
+ {
260
+ 'description': '',
261
+ 'key': 'cbg',
262
+ 'name': 'CBG',
263
+ 'scientific_name': 'Cannabigerol',
264
+ 'type': 'cannabinoid',
265
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabigerol',
266
+ 'degrades_to': [],
267
+ 'precursors': ['cbga'],
268
+ 'subtype': '',
269
+ 'CAS_number': '25654-31-3'
270
+ },
271
+ {
272
+ 'description': '',
273
+ 'key': 'cbga',
274
+ 'name': 'CBGA',
275
+ 'scientific_name': 'Cannabigerolic acid',
276
+ 'type': 'cannabinoid',
277
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabigerolic_acid',
278
+ 'degrades_to': ['cbg'],
279
+ 'precursors': [],
280
+ 'subtype': '',
281
+ 'CAS_number': '25555-57-1'
282
+ },
283
+ {
284
+ 'description': '',
285
+ 'key': 'cbn',
286
+ 'name': 'CBN',
287
+ 'scientific_name': 'Cannabinol',
288
+ 'type': 'cannabinoid',
289
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabinol',
290
+ 'degrades_to': [],
291
+ 'precursors': [],
292
+ 'subtype': '',
293
+ 'CAS_number': '521-35-7'
294
+ },
295
+ {
296
+ 'description': '',
297
+ 'key': 'cbdv',
298
+ 'name': 'CBDV',
299
+ 'scientific_name': 'Cannabidivarin',
300
+ 'type': 'cannabinoid',
301
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabidivarin',
302
+ 'degrades_to': [],
303
+ 'precursors': ['cbdva'],
304
+ 'subtype': '',
305
+ 'CAS_number': '24274-48-4'
306
+ },
307
+ {
308
+ 'description': '',
309
+ 'key': 'cbdva',
310
+ 'name': 'Cannabidivarinic acid (CBDVA)',
311
+ 'type': 'cannabinoid',
312
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabidivarinic_acid',
313
+ 'degrades_to': ['cbdv'],
314
+ 'precursors': [],
315
+ 'subtype': '',
316
+ 'CAS_number': '1245629-14-6'
317
+ },
318
+ {
319
+ 'description': '',
320
+ 'key': 'cbc',
321
+ 'name': 'CBC',
322
+ 'scientific_name': 'Cannabichromene',
323
+ 'type': 'cannabinoid',
324
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabichromene',
325
+ 'degrades_to': [],
326
+ 'precursors': ['cbca'],
327
+ 'subtype': '',
328
+ 'CAS_number': '20675-51-8'
329
+ },
330
+ {
331
+ 'description': '',
332
+ 'key': 'cbca',
333
+ 'name': 'CBCA',
334
+ 'scientific_name': 'Cannabichromenenic acid',
335
+ 'type': 'cannabinoid',
336
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabichromenic_acid',
337
+ 'degrades_to': ['cbc'],
338
+ 'precursors': [],
339
+ 'subtype': '',
340
+ 'CAS_number': '32556-78-4'
341
+ },
342
+ {
343
+ 'description': '',
344
+ 'key': 'cbcv',
345
+ 'name': 'CBCV',
346
+ 'scientific_name': 'Cannabichromevarin',
347
+ 'type': 'cannabinoid',
348
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabichromevarin',
349
+ 'degrades_to': [],
350
+ 'precursors': [],
351
+ 'subtype': '',
352
+ 'CAS_number': '62248-85-9'
353
+ },
354
+ {
355
+ 'description': '',
356
+ 'key': 'cbt',
357
+ 'name': 'CBT',
358
+ 'scientific_name': 'Cannabitriol',
359
+ 'type': 'cannabinoid',
360
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabitriol',
361
+ 'degrades_to': [],
362
+ 'precursors': [],
363
+ 'subtype': '',
364
+ 'CAS_number': '52298-89-8'
365
+ },
366
+ {
367
+ 'description': '',
368
+ 'key': 'cbl',
369
+ 'name': 'CBL',
370
+ 'scientific_name': 'Cannabicyclol',
371
+ 'type': 'cannabinoid',
372
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabicyclol',
373
+ 'degrades_to': [],
374
+ 'precursors': [],
375
+ 'subtype': '',
376
+ 'CAS_number': '55286-91-5'
377
+ },
378
+ {
379
+ 'description': '',
380
+ 'key': 'cbla',
381
+ 'name': 'CBLA',
382
+ 'scientific_name': 'Cannabicyclolic acid',
383
+ 'type': 'cannabinoid',
384
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Cannabicyclolic_acid',
385
+ 'degrades_to': ['cbl'],
386
+ 'precursors': [],
387
+ 'subtype': '',
388
+ 'CAS_number': '22198-35-0'
389
+ },
390
+ {
391
+ 'description': '',
392
+ 'key': 'beta_pinene',
393
+ 'name': 'beta-Pinene',
394
+ 'type': 'terpene',
395
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Beta-Pinene',
396
+ 'degrades_to': [],
397
+ 'precursors': [],
398
+ 'subtype': 'monoterpene',
399
+ 'CAS_number': '127-91-3'
400
+ },
401
+ {
402
+ 'description': '',
403
+ 'key': 'd_limonene',
404
+ 'name': 'D-Limonene',
405
+ 'type': 'terpene',
406
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Limonene',
407
+ 'degrades_to': ['p_cymene'],
408
+ 'precursors': [],
409
+ 'subtype': 'monoterpene',
410
+ 'CAS_number': '5989-27-5'
411
+ },
412
+ {
413
+ 'description': '',
414
+ 'key': 'p_cymene',
415
+ 'name': 'p-Cymene',
416
+ 'type': 'terpene',
417
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/p-Cymene',
418
+ 'degrades_to': [],
419
+ 'precursors': ['d_limonene'],
420
+ 'subtype': 'monoterpene',
421
+ 'CAS_number': '99-87-6'
422
+ },
423
+ {
424
+ 'description': '',
425
+ 'key': 'beta_caryophyllene',
426
+ 'name': 'beta-Caryophyllene',
427
+ 'type': 'terpene',
428
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Caryophyllene',
429
+ 'degrades_to': ['caryophyllene_oxide'],
430
+ 'precursors': [],
431
+ 'subtype': 'sesquiterpene',
432
+ 'CAS_number': '87-44-5'
433
+ },
434
+ {
435
+ 'description': '',
436
+ 'key': 'caryophyllene_oxide',
437
+ 'name': 'Caryophyllene Oxide',
438
+ 'type': 'terpene',
439
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Caryophyllene_oxide',
440
+ 'degrades_to': [],
441
+ 'precursors': ['beta_caryophyllene'],
442
+ 'subtype': 'sesquiterpenoid',
443
+ 'CAS_number': '1139-30-6'
444
+ },
445
+ {
446
+ 'description': '',
447
+ 'key': 'gamma_terpinene',
448
+ 'name': 'Gamma Terpinene',
449
+ 'type': 'terpene',
450
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Gamma-Terpinene',
451
+ 'degrades_to': [],
452
+ 'precursors': [],
453
+ 'subtype': 'monoterpene',
454
+ 'CAS_number': '99-85-4'
455
+ },
456
+ {
457
+ 'description': '',
458
+ 'key': 'alpha_terpinene',
459
+ 'name': 'Alpha Terpinene',
460
+ 'type': 'terpene',
461
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Alpha-Terpinene',
462
+ 'degrades_to': [],
463
+ 'precursors': [],
464
+ 'subtype': 'monoterpene',
465
+ 'CAS_number': '99-86-5'
466
+ },
467
+ {
468
+ 'description': '',
469
+ 'key': 'alpha_pinene',
470
+ 'name': 'Alpha-Pinene',
471
+ 'type': 'terpene',
472
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Alpha-Pinene',
473
+ 'degrades_to': [],
474
+ 'precursors': [],
475
+ 'subtype': 'monoterpene',
476
+ 'CAS_number': '80-56-8'
477
+ },
478
+ {
479
+ 'description': '',
480
+ 'key': 'beta_myrcene',
481
+ 'name': 'Beta-Myrcene',
482
+ 'type': 'terpene',
483
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Myrcene',
484
+ 'degrades_to': [],
485
+ 'precursors': [],
486
+ 'subtype': 'monoterpene',
487
+ 'CAS_number': '123-35-3'
488
+ },
489
+ {
490
+ 'description': '',
491
+ 'key': 'ocimene',
492
+ 'name': 'Ocimene',
493
+ 'type': 'terpene',
494
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Ocimene',
495
+ 'degrades_to': [],
496
+ 'precursors': [],
497
+ 'subtype': 'monoterpene',
498
+ 'CAS_number': '13877-91-3'
499
+ },
500
+ {
501
+ 'description': '',
502
+ 'key': 'carene',
503
+ 'name': 'Carene',
504
+ 'type': 'terpene',
505
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Carene',
506
+ 'degrades_to': [],
507
+ 'precursors': [],
508
+ 'subtype': 'monoterpene',
509
+ 'CAS_number': '13466-78-9'
510
+ },
511
+ {
512
+ 'description': '',
513
+ 'key': 'camphene',
514
+ 'name': 'Camphene',
515
+ 'type': 'terpene',
516
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Camphene',
517
+ 'degrades_to': [],
518
+ 'precursors': [],
519
+ 'subtype': 'monoterpene',
520
+ 'CAS_number': '79-92-5'
521
+ },
522
+ {
523
+ 'description': '',
524
+ 'key': 'terpinolene',
525
+ 'name': 'Terpinolene',
526
+ 'type': 'terpene',
527
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Terpinolene',
528
+ 'degrades_to': [],
529
+ 'precursors': [],
530
+ 'subtype': 'monoterpene',
531
+ 'CAS_number': '586-62-9'
532
+ },
533
+ {
534
+ 'description': '',
535
+ 'key': 'humulene',
536
+ 'name': 'Humulene',
537
+ 'type': 'terpene',
538
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Humulene',
539
+ 'degrades_to': [],
540
+ 'precursors': [],
541
+ 'subtype': 'sesquiterpene',
542
+ 'CAS_number': '6753-98-6'
543
+ },
544
+ {
545
+ 'description': '',
546
+ 'key': 'guaiol',
547
+ 'name': 'Guaiol',
548
+ 'type': 'terpene',
549
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Guaiol',
550
+ 'degrades_to': [],
551
+ 'precursors': [],
552
+ 'subtype': 'sesquiterpenoid',
553
+ 'CAS_number': '489-86-1'
554
+ },
555
+ {
556
+ 'description': '',
557
+ 'key': 'nerolidol',
558
+ 'name': 'Nerolidol',
559
+ 'type': 'terpene',
560
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Nerolidol',
561
+ 'degrades_to': [],
562
+ 'precursors': [],
563
+ 'subtype': 'sesquiterpene',
564
+ 'CAS_number': '7212-44-4'
565
+ },
566
+ {
567
+ 'description': '',
568
+ 'key': 'eucalyptol',
569
+ 'name': 'Eucalyptol',
570
+ 'type': 'terpene',
571
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Eucalyptol',
572
+ 'degrades_to': [],
573
+ 'precursors': [],
574
+ 'subtype': 'monoterpenoid',
575
+ 'CAS_number': '470-82-6'
576
+ },
577
+ {
578
+ 'description': '',
579
+ 'key': 'linalool',
580
+ 'name': 'Linalool',
581
+ 'type': 'terpene',
582
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Linalool',
583
+ 'degrades_to': [],
584
+ 'precursors': [],
585
+ 'subtype': 'monoterpenoid',
586
+ 'CAS_number': '78-70-6'
587
+ },
588
+ {
589
+ 'description': '',
590
+ 'key': 'isopulegol',
591
+ 'name': 'Isopulegol',
592
+ 'type': 'terpene',
593
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Isopulegol',
594
+ 'degrades_to': [],
595
+ 'precursors': [],
596
+ 'subtype': 'monoterpenoid',
597
+ 'CAS_number': '89-79-2'
598
+ },
599
+ {
600
+ 'description': '',
601
+ 'key': 'alpha_bisabolol',
602
+ 'name': 'Alpha-Bisabolol',
603
+ 'type': 'terpene',
604
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Bisabolol',
605
+ 'degrades_to': [],
606
+ 'precursors': [],
607
+ 'subtype': 'sesquiterpenoid',
608
+ 'CAS_number': '23089-26-1'
609
+ },
610
+ {
611
+ 'description': '',
612
+ 'key': 'geraniol',
613
+ 'name': 'Geraniol',
614
+ 'type': 'terpene',
615
+ 'wikipedia_url': 'https://en.wikipedia.org/wiki/Geraniol',
616
+ 'degrades_to': [],
617
+ 'precursors': ['linalool'],
618
+ 'subtype': 'sesquiterpenoid',
619
+ 'CAS_number': '106-24-1'
620
+ }
621
+ # TODO: Add analytes for additional analyses:
622
+ # - residual_solvents
623
+ # - pesticides
624
+ # - heavy_metals
625
+ # - microbes
626
+ # - mycotoxins
627
+ # - other (water_activity, moisture_content, foreign_matter)
628
+ ]
629
+
630
+ # Augment analytes.
631
+ analytes = get_cannabis_analytes(analytes)
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