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The dataset generation failed
Error code: DatasetGenerationError
Exception: ArrowInvalid
Message: Failed to parse string: '53477655;53477655' as a scalar of type double
Traceback: Traceback (most recent call last):
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1848, in _prepare_split_single
writer.write_table(table)
~~~~~~~~~~~~~~~~~~^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 765, in write_table
self._write_table(pa_table, writer_batch_size=writer_batch_size)
~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 773, in _write_table
pa_table = table_cast(pa_table, self._schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
return cast_table_to_schema(table, schema)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2312, in cast_table_to_schema
cast_array_to_feature(
~~~~~~~~~~~~~~~~~~~~~^
table[name] if name in table_column_names else pa.array([None] * len(table), type=schema.field(name).type),
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
feature,
^^^^^^^^
)
^
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 1861, in wrapper
return pa.chunked_array([func(chunk, *args, **kwargs) for chunk in array.chunks])
~~~~^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2152, in cast_array_to_feature
return array_cast(
array,
...<2 lines>...
allow_decimal_to_str=allow_decimal_to_str,
)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 1863, in wrapper
return func(array, *args, **kwargs)
File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2015, in array_cast
return array.cast(pa_type)
~~~~~~~~~~^^^^^^^^^
File "pyarrow/array.pxi", line 1161, in pyarrow.lib.Array.cast
File "/usr/local/lib/python3.14/site-packages/pyarrow/compute.py", line 414, in cast
return call_function("cast", [arr], options, memory_pool)
File "pyarrow/_compute.pyx", line 604, in pyarrow._compute.call_function
File "pyarrow/_compute.pyx", line 399, in pyarrow._compute.Function.call
result = GetResultValue(
File "pyarrow/error.pxi", line 155, in pyarrow.lib.pyarrow_internal_check_status
File "pyarrow/error.pxi", line 92, in pyarrow.lib.check_status
raise convert_status(status)
pyarrow.lib.ArrowInvalid: Failed to parse string: '53477655;53477655' as a scalar of type double
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
~~~~~~~~~~~~~~~~~~~~~~~~~^
builder, max_dataset_size_bytes=max_dataset_size_bytes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
)
^
File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1694, in _prepare_split
for job_id, done, content in self._prepare_split_single(
~~~~~~~~~~~~~~~~~~~~~~~~~~^
gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
):
^
File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1880, in _prepare_split_single
raise DatasetGenerationError("An error occurred while generating the dataset") from e
datasets.exceptions.DatasetGenerationError: An error occurred while generating the datasetNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
participant_name_standardized string | original_labeling null | iupac_name string | pubchem_cid float64 | molecular_formula string | canonical_smiles string | isomeric_smiles string | inchi string | inchikey string | exact_mass float64 | molecular_weight float64 | xlogp float64 | hbond_donor_count float64 | hbond_acceptor_count float64 | rotatable_bond_count float64 | tpsa float64 | heavy_atom_count float64 | feature_ring_count_3d float64 | complexity float64 | charge float64 | bioreaction_id string | doi string | verification_status string | smiles_source string | hmdb_accession null | chebi_id string | metabolights_id string | normal_concentration_biospecimen null | normal_concentration_value null | normal_concentration_mean null | normal_concentration_min null | normal_concentration_max null | normal_concentration_units null | normal_concentration_subject_age null | normal_concentration_subject_sex null | normal_concentration_subject_condition null | abnormal_concentration_biospecimen null | abnormal_concentration_value null | abnormal_concentration_mean null | abnormal_concentration_min null | abnormal_concentration_max null | abnormal_concentration_units null | abnormal_concentration_patient_age null | abnormal_concentration_patient_sex null | abnormal_concentration_patient_information null | source_organism string | source_organism_group string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
((2S,3S)-3-Phenyloxiran-2-yl)methyl acetate | null | null | null | C9H10O2 | null | OCC1C(O1)C2=CC=CC=C2 | null | null | 150.06808 | 150.177 | null | null | null | null | null | null | null | null | null | BR7edef2ec | 10.1128/aem.65.6.2794-2797.1999 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
((p-anisyl)Azo)formic acid | null | formic acid | 284 | CH2O2 | C(=O)O | C(=O)O | InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) | BDAGIHXWWSANSR-UHFFFAOYSA-N | 46.005479 | 46.025 | -0.2 | 1 | 2 | 0 | 37.3 | 3 | null | 10 | 0 | BR93638dec | 10.1021/bi001497s | Manually Verified | PubChem | null | ChEBI:CHEBI:30751 | MTBLC30751 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+) Carvone | null | (5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one | 439,570 | C10H14O | CC1=CCC(CC1=O)C(=C)C | C=C(C)C1CC=C(C)C(=O)C1 | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1 | ULDHMXUKGWMISQ-SECBINFHSA-N | 150.104465 | 150.22 | 2.4 | 0 | 1 | 1 | 17.1 | 11 | 1 | 223 | 0 | BR37febf76 | BR7ff16249 | 10.1128/aem.67.6.2829-2832.2001 | Manually Verified | 原文 | null | ChEBI:CHEBI:38265 | MTBLC38265 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Homo sapiens | Chordata |
(+)-(1(10)E,4E,6S,7R)-germacradien-6-ol | null | (1S,2E,6E,10R)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-ol | 129,320,431 | C15H26O | CC1=CCCC(=CC(C(CC1)C(C)C)O)C | C/C(CC/C=C(C)/CC1)=C\[C@@H](O)[C@H]1C(C)C | InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15-/m1/s1 | PXMCURAOQSNMOZ-AHNWEQDZSA-N | 222.198365 | 222.37 | 3.4 | 1 | 1 | 1 | 20.2 | 16 | 0 | 273 | 0 | BRc2583cb7 | 10.1002/anie.201507615 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(10R)-germacrene A | null | (1E,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene | 5,281,519 | C15H24 | CC1=CCCC(=CCC(=C(C)C)CC1)C | C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C | InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+ | GXEGJTGWYVZSNR-SJRHNVSNSA-N | 204.187801 | 204.35 | 4.1 | 0 | 0 | 0 | 0 | 15 | null | 296 | 0 | BR20b097c8 | 10.1016/s0031-9422(02)00165-6 | Manually Verified | PubChem | null | ChEBI:CHEBI:5337 | MTBLC5337 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(1R,2S)-cis-1,2-Dihydroxy-1,2-dihydronaphthalene | null | null | null | C10H10O2 | null | O[C@H]1C=Cc2ccccc2[C@H]1O | null | null | 162.06808 | 162.188 | null | null | null | null | null | null | null | null | null | BRce006431 | 10.1128/aem.72.3.1817-1824.2006 | Expert QA Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(1R,2S)-cis-1,2-dihydroxy-1,2-dihydrodibenzothiophene | null | null | null | C12H10O2S | null | O[C@@H](C=C1)[C@H](O)C2=C1SC3=CC=CC=C23 | null | null | 218.040151 | 218.277 | null | null | null | null | null | null | null | null | null | BR1228ac69 | 10.1128/aem.62.11.4073-4080.1996 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(1R,2S)-cis-dihydroxy-1,2-dihyroanthracene | null | null | null | C14H12O2 | null | O[C@H]1[C@@H](O)C=CC2=C1C=CC3=C2C=CC=C3 | null | null | 212.08373 | 212.248 | null | null | null | null | null | null | null | null | null | BRaea52b44 | 10.1128/jb.00707-06 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(2R,3R)-Dihydrokaempferol | null | (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one | 122,850 | C15H12O6 | C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O | InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 | PADQINQHPQKXNL-LSDHHAIUSA-N | 288.063388 | 288.25 | 1.8 | 4 | 6 | 1 | 107 | 21 | null | 392 | 0 | BR26d55ce7 | 10.1007/s10529-009-0188-x | Manually Verified | PubChem | null | ChEBI:CHEBI:15401 | MTBLC15401 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Pittocaulon velatum | Magnoliopsida |
(+)-(2R,3R)-Dihydroquercetin | null | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one | 439,533 | C15H12O7 | C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O | C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O | InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 | CXQWRCVTCMQVQX-LSDHHAIUSA-N | 304.058303 | 304.25 | 1.5 | 5 | 7 | 1 | 127 | 22 | 3 | 428 | 0 | BR1fa9e724 | 10.1007/s10529-009-0188-x | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Pittocaulon velatum | Pseudotsuga taxifolia | Acacia mearnsii | Magnoliopsida | Pinopsida | Magnoliopsida |
(+)-(2R,3R)-dihydrokaempferol | null | (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one | 122,850 | C15H12O6 | C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O | O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O | InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 | PADQINQHPQKXNL-LSDHHAIUSA-N | 288.063388 | 288.25 | 1.8 | 4 | 6 | 1 | 107 | 21 | null | 392 | 0 | BRa9936f93 | 10.1016/s0031-9422(02)00567-8 | Manually Verified | 原文 | null | ChEBI:CHEBI:15401 | MTBLC15401 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Pittocaulon velatum | Magnoliopsida |
(+)-(2R,4R)-4-benzyl-2-hydroxy-4-butyrolactone | null | null | null | C11H12O3 | null | O=C1O[C@H](Cc2ccccc2)C[C@H]1O | null | null | 192.078644 | 192.214 | null | null | null | null | null | null | null | null | null | BRb35138be | 10.1016/j.tetasy.2010.01.021 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(2S,3S,9R)-pristinol | null | (1R,3aZ,6R,9aS)-1,4,8,8-tetramethyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[8]annulen-6-ol | 129,626,757 | C15H26O | CC1CCC2=C(CC(CC(CC12)(C)C)O)C | C/C1=C2\CC[C@@H](C)[C@@H]2CC(C)(C)C[C@@H](O)C1 | InChI=1S/C15H26O/c1-10-5-6-13-11(2)7-12(16)8-15(3,4)9-14(10)13/h10,12,14,16H,5-9H2,1-4H3/b13-11-/t10-,12+,14+/m1/s1 | PXKJCWZAMAFFIW-GLBIRDDMSA-N | 222.198365 | 222.37 | 3.5 | 1 | 1 | 0 | 20.2 | 16 | null | 301 | 0 | BR354de2a3 | 10.1002/anie.201605425 | Manually Verified | 原文 | null | ChEBI:CHEBI:138165 | MTBLC138165 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(3R)-Neoisomenthol | null | (1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol | 19,244 | C10H20O | CC1CCC(C(C1)O)C(C)C | C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1 | NOOLISFMXDJSKH-OPRDCNLKSA-N | 156.151415 | 156.26 | 3 | 1 | 1 | 1 | 20.2 | 11 | null | 120 | 0 | BRaa36a675 | BR687a18de | 10.1104/pp.104.053306 | Manually Verified | PubChem | null | ChEBI:CHEBI:18451 | MTBLC18451 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Homo sapiens | Chordata |
(+)-(3S)-Neomenthol | null | (1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol | 439,263 | C10H20O | CC1CCC(C(C1)O)C(C)C | C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C | InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1 | NOOLISFMXDJSKH-UTLUCORTSA-N | 156.151415 | 156.26 | 3 | 1 | 1 | 1 | 20.2 | 11 | null | 120 | 0 | BR873eb01c | BR95fb2e0c | BReecdefe8 | BRcb457820 | BRfc8503a8 | BRb83d5398 | 10.1104/pp.104.053306 | 10.1104/pp.108.119461 | Manually Verified | PubChem | null | ChEBI:CHEBI:15402 | MTBLC15402 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(3S,4R)-cis-3,4-dihydroxy-3,4-dihydrofluorene | null | (3S,4R)-4,9-dihydro-3H-fluorene-3,4-diol | 441,319 | C13H12O2 | C1C2=C(C(C(C=C2)O)O)C3=CC=CC=C31 | O[C@H]1[C@@H](O)C=CC2=C1OC3=C2C=CC=C3 | InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1 | BEUONYFZDLXHIB-AAEUAGOBSA-N | 200.08373 | 200.23 | 0.7 | 2 | 2 | 0 | 40.5 | 15 | 3 | 329 | 0 | BR7d0689dd | 10.1128/aem.62.11.4073-4080.1996 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(4R)-limonene | null | (4R)-1-methyl-4-prop-1-en-2-ylcyclohexene | 440,917 | C10H16 | CC1=CCC(CC1)C(=C)C | CC1=CC[C@@H](CC1)C(=C)C | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 | XMGQYMWWDOXHJM-JTQLQIEISA-N | 136.125201 | 136.23 | 3.4 | 0 | 0 | 1 | 0 | 10 | 1 | 163 | 0 | BR8b6fc196 | BR16204c64 | 10.1006/abbi.2000.2248 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Homo sapiens | Chordata |
(+)-(4S, 6R)-trans-carveol | null | (1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol | 94,221 | C10H16O | CC1=CCC(CC1O)C(=C)C | CC1=CC[C@H](C[C@@H]1O)C(=C)C | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1 | BAVONGHXFVOKBV-ZJUUUORDSA-N | 152.120115 | 152.23 | 2.1 | 1 | 1 | 1 | 20.2 | 11 | null | 191 | 0 | BR9ce9d582 | 10.1074/jbc.274.37.26296 | Manually Verified | PubChem | null | ChEBI:CHEBI:15389 | MTBLC15389 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Homo sapiens | Chordata |
(+)-(Hydroxymethyl)acylfulvene | null | null | null | C15H18O3 | null | CC1=C(CO)C2=C(C)C3(CC3)[C@](C)(O)C(=O)C2=C1 | null | null | 246.125594 | 246.306 | null | null | null | null | null | null | null | null | null | BRcc1c2262 | 10.1021/jm051104t | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(R)-1-Phenylethanol | null | (1S)-1-phenylethanol | 443,135 | C8H10O | CC(C1=CC=CC=C1)O | C[C@@H](C1=CC=CC=C1)O | InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 | WAPNOHKVXSQRPX-ZETCQYMHSA-N | 122.073165 | 122.16 | 1.4 | 1 | 1 | 1 | 20.2 | 9 | null | 74 | 0 | BRffd76207 | 10.1002/chir.530030205 | Manually Verified | PubChem | null | ChEBI:CHEBI:16346 | MTBLC16346 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Mus musculus | Chordata |
(+)-(S)-2-Phenylpropionic acid | null | (2S)-2-phenylpropanoic acid | 2,724,622 | C9H10O2 | CC(C1=CC=CC=C1)C(=O)O | C[C@@H](C1=CC=CC=C1)C(=O)O | InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1 | YPGCWEMNNLXISK-ZETCQYMHSA-N | 150.06808 | 150.17 | 1.9 | 1 | 2 | 2 | 37.3 | 11 | 1 | 136 | 0 | BR69c95136 | 10.1016/s0006-2952(97)00640-0 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-(S)-9-hydroxy-9,10-dihydrophenanthrene | null | null | null | C14H12O | null | O[C@H]1Cc2ccccc2-c2ccccc21 | null | null | 196.088815 | 196.249 | null | null | null | null | null | null | null | null | null | BR4413d2a1 | 10.1128/aem.62.9.3355-3359.1996 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-1,1A-dihydroxy-1-hydro-9-fluorenone | null | null | null | C13H10O3 | null | O=C1C2=C(C3=CC=C[C@H]([C@]13O)O)C=CC=C2 | null | null | 214.062994 | 214.22 | null | null | null | null | null | null | null | null | null | BR5a2626e3 | BR14f52bcb | 10.1128/aem.60.7.2438-2449.1994 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-11-Dihydrooracin | null | null | null | C20H20N2O3 | null | O=C(N1CCNCCO)C2=CC=CC=C2C3=C1C4=CC=CC=C4[C@@]3([H])O | null | null | 336.147392 | 336.391 | null | null | null | null | null | null | null | null | null | BR7527e66a | BRf702fd44 | 10.1016/s0009-2797(02)00221-1 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-2,3-Butanediol | null | (2S,3S)-butane-2,3-diol | 439,888 | C4H10O2 | CC(C(C)O)O | C[C@@H]([C@H](C)O)O | InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1 | OWBTYPJTUOEWEK-IMJSIDKUSA-N | 90.06808 | 90.12 | -0.9 | 2 | 2 | 1 | 40.5 | 6 | 0 | 30 | 0 | BR511d3e0a | 10.1271/bbb1961.48.2837 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-2,3-Trans-3,4-cis-Leucocyanidin | null | null | null | C15H14O7 | null | Oc1cc(O[C@@H]([C@H]([C@H]2O)O)c3cc(O)c(O)cc3)c2c(O)c1 | null | null | 306.073953 | 306.27 | null | null | null | null | null | null | null | null | null | BR09b943ed | BR16d059c6 | BRbf03d18c | 10.1071/pp97068 | 10.1006/abio.1993.1119 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-2-Azabicyclo[2.2.1]hept-5-en-3-one | null | (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one | 11,789,150 | C6H7NO | C1C2C=CC1NC2=O | C1C2C=CC1NC2=O | InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)/t4-,5+/m0/s1 | DDUFYKNOXPZZIW-CRCLSJGQSA-N | 109.052764 | 109.13 | 0.1 | 1 | 1 | 0 | 29.1 | 8 | 1 | 162 | 0 | BRd3af50da | BR1cf14427 | BR5d5d083c | BR6582985c | BR29279674 | BR5492bbf9 | BR22853e8c | BRaa8d0047 | BR5663dae0 | BR60c2a2eb | 10.1039/c39900001120 | 10.1007/s00253-014-6114-8 | 10.1016/j.bmcl.2015.07.054 | 10.3389/fbioe.2015.00161 | 10.1016/j.jbiosc.2015.09.012 | 10.1038/srep44542 | 10.1007/s00253-018-9428-0 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-2-Chloromuconolactone | null | 2-[(2S)-4-chloro-5-oxo-2H-furan-2-yl]acetate | 25,201,600 | C6H4ClO4- | C1=C(C(=O)OC1CC(=O)[O-])Cl | O=C1C(Cl)=C([H])[C@]([H])(C([H])([H])C([O-])=O)O1 | InChI=1S/C6H5ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1,3H,2H2,(H,8,9)/p-1/t3-/m1/s1 | ZPMJDSJYHGOBBW-GSVOUGTGSA-M | 174.979811 | 175.54 | 1.2 | 0 | 4 | 1 | 66.4 | 11 | 1 | 227 | -1 | BR833b7b90 | BRc18d4f52 | BR0ff3ea5c | 10.1128/jb.177.10.2938-2941.1995 | 10.1128/aem.64.9.3290-3299.1998 | Manually Verified | 原文 | null | ChEBI:CHEBI:134415 | MTBLC134415 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-2-Epi-prezizaene | null | (1S,2R,5S)-2,6,6-trimethyl-7-methylidenetricyclo[6.2.1.01,5]undecane | 136,047,355 | C15H24 | CC1CCC2C13CCC(C3)C(=C)C2(C)C | C[C@@H]1CC[C@H]2[C@]13CCC(C3)C(=C)C2(C)C | InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12?,13-,15+/m1/s1 | RFSYBMDOYOBTCL-CSXPGERXSA-N | 204.187801 | 204.35 | 5.1 | 0 | 0 | 0 | 0 | 15 | 2 | 312 | 0 | BR21b8210c | BRfa80a915 | 10.1021/cb900295g | 10.1021/ja909886q | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-2-Methylcyclohexanone | null | 2-methylcyclohexan-1-one | 11,419 | C7H12O | CC1CCCCC1=O | CC1CCCCC1=O | InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3 | LFSAPCRASZRSKS-UHFFFAOYSA-N | 112.088815 | 112.17 | 1.5 | 0 | 1 | 0 | 17.1 | 8 | null | 96 | 0 | BR8ef45cb9 | 10.1016/j.molcatb.2012.03.002 | Manually Verified | PubChem | null | ChEBI:CHEBI:195390 | MTBLC195390 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-2-Octanol | null | (2S)-octan-2-ol | 2,723,888 | C8H18O | CCCCCCC(C)O | CCCCCC[C@H](C)O | InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1 | SJWFXCIHNDVPSH-QMMMGPOBSA-N | 130.135765 | 130.23 | 2.9 | 1 | 1 | 5 | 20.2 | 9 | 0 | 52 | 0 | BR584b271b | 10.3390/ijms24108487 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-3'-Hydroxylarreatricin | null | 4-[(2R,3R,4S,5R)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]benzene-1,2-diol | 70,678,777 | C18H20O4 | CC1C(C(OC1C2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)O)C | C[C@@H]1[C@@H](O[C@H]([C@@H]1C)C2=CC=C(O)C=C2)C3=CC(O)=C(O)C=C3 | InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17+,18+/m0/s1 | HKSHEXWQPGOEAT-ZKINDDDQSA-N | 300.136159 | 300.3 | 3.4 | 3 | 4 | 2 | 69.9 | 22 | 3 | 366 | 0 | BRac995c65 | BR6c24874d | 10.1073/pnas.1934562100 | 10.3389/fpls.2014.00783 | Manually Verified | 原文 | null | ChEBI:CHEBI:67154 | MTBLC67154 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Larrea tridentata | Magnoliopsida |
(+)-3(15)-Cedren-4-ol | null | null | null | C15H24O | null | [H][C@@]12CC[C@H]([C@@]13CC(C([C@@H](C2(C)C)C3)=C)O)C | null | null | 220.182715 | 220.356 | null | null | null | null | null | null | null | null | null | BRfbf8e428 | 10.1002/cbic.201500417 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-3,6-Diketocamphane | null | null | null | C10H14O2 | null | C[C@@]1(C(C)2C)CC([C@H]2CC1=O)=O | null | null | 166.09938 | 166.22 | null | null | null | null | null | null | null | null | null | BR6342ae18 | 10.1107/s1399004715017939 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-3-Aminobutyric acid | null | (3S)-3-aminobutanoic acid | 2,761,506 | C4H9NO2 | CC(CC(=O)O)N | C[C@@H](CC(=O)O)N | InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 | OQEBBZSWEGYTPG-VKHMYHEASA-N | 103.063329 | 103.12 | -3.1 | 2 | 3 | 2 | 63.3 | 7 | 0 | 72 | 0 | BRbd197b8f | 10.1007/s00726-011-1153-2 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-3-Aminoisobutyric acid | null | (2S)-3-amino-2-methylpropanoic acid | 439,434 | C4H9NO2 | CC(CN)C(=O)O | C[C@@H](CN)C(=O)O | InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 | QCHPKSFMDHPSNR-VKHMYHEASA-N | 103.063329 | 103.12 | -2.9 | 2 | 3 | 2 | 63.3 | 7 | null | 72 | 0 | BRc4fe3212 | 10.1007/s00726-011-1153-2 | Manually Verified | PubChem | null | ChEBI:CHEBI:33094 | MTBLC33094 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Homo sapiens | Chordata |
(+)-3-Carene | null | (1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene | 443,156 | C10H16 | CC1=CCC2C(C1)C2(C)C | CC1=CC[C@@H]2[C@H](C1)C2(C)C | InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1 | BQOFWKZOCNGFEC-BDAKNGLRSA-N | 136.125201 | 136.23 | 2.8 | 0 | 0 | 0 | 0 | 10 | 1 | 186 | 0 | BR2c314fc2 | BR64d2613f | BR34a56318 | BR8b94c0c4 | BR5a628609 | BRabf69237 | BR7258a7c3 | BRcc794485 | BRf1c86514 | BR56ead07b | BR155389a7 | BR6149bc36 | BRfade0955 | BR9365feda | BR6e50a2a4 | BRea5f5fe0 | BRb3c79fbb | BRf94356b2 | 10.1016/s0031-9422(02)00674-x | 10.1023/a:1020714403780 | 10.1186/1471-2229-9-106 | 10.1111/j.1365-313x.2010.04478.x | 10.1186/1471-2229-13-80 | 10.1074/jbc.m114.571703 | 10.1016/0003-9861(95)90008-x | 10.1006/abbi.1993.1464 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-3-Hydroxylarreatricin | null | 4-[(2R,3S,4R,5R)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]benzene-1,2-diol | 71,448,995 | C18H20O4 | CC1C(C(OC1C2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)O)C | C[C@H]1[C@@H](C)[C@H](C2=CC=C(O)C(O)=C2)O[C@H]1C3=CC=C(O)C=C3 | InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17-,18-/m1/s1 | HKSHEXWQPGOEAT-OODIPLFNSA-N | 300.136159 | 300.3 | 3.4 | 3 | 4 | 2 | 69.9 | 22 | 3 | 366 | 0 | BRac995c65 | 10.1073/pnas.1934562100 | Manually Verified | 原文 | null | ChEBI:CHEBI:67154 | MTBLC67154 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Larrea tridentata | Magnoliopsida |
(+)-4-Epi-Cubebol | null | (1S,4S,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol | 12,304,217 | C15H26O | CC1CCC(C2C13C2C(CC3)(C)O)C(C)C | C[C@@H]1[C@]2([H])[C@@]3([C@@]2([H])[C@@](C)(O)CC3)[C@@H](C)CC1 | InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1 | KONGRWVLXLWGDV-DEPYFDJDSA-N | 222.198365 | 222.37 | 3.9 | 1 | 1 | 1 | 20.2 | 16 | 2 | 311 | 0 | BRa568c15c | 10.3762/bjoc.12.173 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-4-Epi-cubebol | null | (1S,4S,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol | 12,304,217 | C15H26O | CC1CCC(C2C13C2C(CC3)(C)O)C(C)C | C[C@H]1CC[C@@H]([C@@H]2[C@@]13[C@H]2[C@@](CC3)(C)O)C(C)C | InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1 | KONGRWVLXLWGDV-DEPYFDJDSA-N | 222.198365 | 222.37 | 3.9 | 1 | 1 | 1 | 20.2 | 16 | 2 | 311 | 0 | BR8b683567 | 10.1002/anie.201608042 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-4R-Limonene | null | 1-methyl-4-prop-1-en-2-yl-7,8,9-trioxabicyclo[4.2.1]nonane | 91,691,547 | C10H16O3 | CC(=C)C1CCC2(OC(C1)OO2)C | CC(=C)C1CCC2(OC(C1)OO2)C | InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3)11-9(6-8)12-13-10/h8-9H,1,4-6H2,2-3H3 | JRFITZGBELIFQM-UHFFFAOYSA-N | 184.109944 | 184.23 | 2.6 | 0 | 3 | 1 | 27.7 | 13 | null | 226 | 0 | BR5c2b4063 | BR140e2911 | 10.1016/s0003-9861(02)00348-x | 10.1006/abbi.1994.1068 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-5'-Methoxysecoisolariciresinol | null | (6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol | 70,697,973 | C21H26O7 | COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C=C23)O)OC)CO)CO | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C=C23)O)OC)CO)CO | InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m1/s1 | JUJIQKRWLCSYQD-WAWZGNHOSA-N | 390.167853 | 390.4 | 2 | 4 | 7 | 6 | 109 | 28 | null | 475 | 0 | BRcd9ef25d | 10.1002/chir.23218 | Manually Verified | PubChem | null | ChEBI:CHEBI:67648 | MTBLC67648 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Sinocalamus affinis | Liliopsida |
(+)-5(6),13-Halimadiene-15-ol | null | (E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol | 24,883,452 | C20H34O | CC1CC=C2C(C1(C)CCC(=CCO)C)CCCC2(C)C | C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/CO)/C)CCCC2(C)C | InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1 | VHFDWNJLUATPID-AHKHSGQUSA-N | 290.260966 | 290.5 | 6 | 1 | 1 | 4 | 20.2 | 21 | 2 | 429 | 0 | BR3c1f84ca | 10.1039/b415346d | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-5-(Carboxylatomethoxy)-6-hydroxycyclohexa-1,3-diene carboxylate | null | (1R,2S,5S,6S)-5-(1-carboxylatoethenoxy)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylate | 46,224,561 | C14H13O9-3 | C=C(C(=O)[O-])OC1C=CC(C(C1O)C(=O)[O-])C(=O)CCC(=O)[O-] | O[C@H]1[C@H](C([O-])=O)[C@@H](C(CCC([O-])=O)=O)C=C[C@@H]1OC(C([O-])=O)=C | InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1 | XYCATPIYKOARSZ-OAIFWDMCSA-K | 325.055957 | 325.25 | 1.5 | 1 | 9 | 5 | 167 | 23 | null | 546 | -3 | BRbb26bb8f | 10.1021/bi201202n | Manually Verified | 原文 | null | ChEBI:CHEBI:58818 | MTBLC58818 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-5-Chloromuconolactone | null | 2-chloro-2-(5-oxo-2H-furan-2-yl)acetate | 74,427,955 | C6H4ClO4- | C1=CC(=O)OC1C(C(=O)[O-])Cl | O=C1C=CC(O1)C(C([O-])=O)Cl | InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1 | KGCZGOVWTWDEQD-UHFFFAOYSA-M | 174.979811 | 175.54 | 1.1 | 0 | 4 | 1 | 66.4 | 11 | 1 | 217 | -1 | BR8d76e7a9 | BRb4b1f7fb | BR60e8ba3e | BR7a84361a | BR0ff3ea5c | 10.1128/jb.177.10.2821-2826.1995 | 10.1128/jb.177.10.2938-2941.1995 | 10.1128/aem.64.9.3290-3299.1998 | Manually Verified | 原文 | null | ChEBI:CHEBI:134415 | MTBLC134415 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-5-Epi-Aristolochene | null | (4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene | 5,460,659 | C15H24 | CC1CCCC2=CCC(CC12C)C(=C)C | C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C | InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 | YONHOSLUBQJXPR-UMVBOHGHSA-N | 204.187801 | 204.35 | 5.2 | 0 | 0 | 1 | 0 | 15 | 2 | 297 | 0 | BR8bdc6cd2 | 10.1016/j.abb.2005.10.028 | Manually Verified | PubChem | null | ChEBI:CHEBI:23925 | MTBLC23925 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-5-Epi-aristolochene | null | (4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene | 5,460,659 | C15H24 | CC1CCCC2=CCC(CC12C)C(=C)C | C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C | InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 | YONHOSLUBQJXPR-UMVBOHGHSA-N | 204.187801 | 204.35 | 5.2 | 0 | 0 | 1 | 0 | 15 | 2 | 297 | 0 | BRdf8cd4a5 | 10.1021/cb900295g | Manually Verified | PubChem | null | ChEBI:CHEBI:23925 | MTBLC23925 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-5-Methoxylariciresinol | null | 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol | 184,458 | C21H26O7 | COC1=CC(=CC(=C1O)OC)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)CO | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO | InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)23)6-14-11-28-21(15(14)10-22)13-8-18(26-2)20(24)19(9-13)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1 | CRMXIJILTLLGMR-VFCRVFHLSA-N | 390.167853 | 390.4 | 2.4 | 3 | 7 | 7 | 97.6 | 28 | null | 462 | 0 | BRcd9ef25d | 10.1002/chir.23218 | Manually Verified | PubChem | null | ChEBI:CHEBI:67651 | MTBLC67651 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Sinocalamus affinis | Liliopsida |
(+)-6-Exo-hydroxycamphor | null | (1S,4R,6S)-6-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | 57,339,262 | C10H16O2 | CC1(C2CC(C1(C(=O)C2)C)O)C | C[C@@]12[C@H](C[C@@H](C1(C)C)CC2=O)O | InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1 | UNOCSJVDJYDPTN-FWWHASMVSA-N | 168.11503 | 168.23 | 1 | 1 | 2 | 0 | 37.3 | 12 | 1 | 244 | 0 | BRe497cc6c | BR5a3f8e83 | 10.1016/0003-9861(92)90173-t | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-6A-Hydroxymaackiain | null | (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene-1,16-diol | 9,543,463 | C16H12O6 | C1C2(C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C42)OCO5)O | C1[C@]2([C@@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C42)OCO5)O | InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1 | GLMPLZUBQDAZEN-CVEARBPZSA-N | 300.063388 | 300.26 | 1.4 | 2 | 6 | 0 | 77.4 | 22 | 5 | 458 | 0 | BRedf5f515 | 10.1186/1471-2164-12-28 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-6A-hydroxymaackiain | null | (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene-1,16-diol | 9,543,463 | C16H12O6 | C1C2(C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C42)OCO5)O | OC1=CC=C([C@](OC2=C3C=C4C(OCO4)=C2)([H])[C@]3(O)CO5)C5=C1 | InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1 | GLMPLZUBQDAZEN-CVEARBPZSA-N | 300.063388 | 300.26 | 1.4 | 2 | 6 | 0 | 77.4 | 22 | 5 | 458 | 0 | BR4e0ecddd | BR6743c07c | BR18fadcec | BR64b84244 | 10.1016/j.phytochem.2006.09.010 | 10.1016/j.phytochem.2007.06.013 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-7-Iso-jasmonic acid | null | 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid | 7,251,183 | C12H18O3 | CCC=CCC1C(CCC1=O)CC(=O)O | O=C(N[C@@H]([C@@H](C)CC)C(O)=O)C[C@H]([C@@H]1CC=CCC)CCC1=O | InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1 | ZNJFBWYDHIGLCU-QKMQQOOLSA-N | 210.125594 | 210.27 | 1.6 | 1 | 3 | 5 | 54.4 | 15 | 1 | 268 | 0 | BRaabe6c5f | 10.1038/nchembio.1591 | Manually Verified | 原文 | null | ChEBI:CHEBI:18435 | MTBLC18435 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-7-Iso-jasmonoyl-L-isoleucine | null | (2S,3S)-3-methyl-2-[[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoate | 54,758,681 | C18H28NO4- | CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O)[O-] | O=C(N[C@@H]([C@@H](C)CC)C(O)=O)C[C@H]([C@@H]1CC=CCC)CCC1=O | InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/b7-6-/t12-,13+,14-,17-/m0/s1 | IBZYPBGPOGJMBF-QPERPISQSA-M | 322.201833 | 322.4 | 3.3 | 1 | 4 | 8 | 86.3 | 23 | 1 | 452 | -1 | BR5bb679cc | BRe4b36f69 | BRaabe6c5f | 10.1074/jbc.m113.499228 | 10.1038/nchembio.1591 | Manually Verified | 原文 | null | ChEBI:CHEBI:137043 | MTBLC137043 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-8',8',8',9',9',9'-Hexadeutero-ABA | null | null | null | C15H20O4 | null | C(=O)(O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C([2H])([2H])[2H])C([2H])([2H])[2H] | null | null | 270.17382 | 270.3576 | null | null | null | null | null | null | null | null | null | BR48ae1138 | 10.1021/bi0014453 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-8'-Acetylene-ABA | null | null | null | C16H18O4 | null | C(=O)(O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)C#C | null | null | 274.120509 | 274.316 | null | null | null | null | null | null | null | null | null | BR39577b24 | 10.1021/bi0014453 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-8'-Hydroxy-abscisic acid | null | (2Z,4E)-5-[(1R,6S)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid | 91,666,356 | C15H20O5 | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)CO | C(=O)(O)/C=C(C)/C=C/[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO | InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15+/m0/s1 | AVFORCKFTWHFAR-QOMXHDIWSA-N | 280.131074 | 280.32 | 0.9 | 3 | 5 | 4 | 94.8 | 20 | null | 514 | 0 | BR2048d554 | BR04f2073b | BRb99c9e7f | 10.1016/j.bmcl.2007.06.018 | 10.1016/j.bmc.2007.12.019 | 10.1016/j.jplph.2010.05.027 | Manually Verified | 原文 | null | ChEBI:CHEBI:85162 | MTBLC85162 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Centella asiatica | Magnoliopsida |
(+)-8'-Hydroxyabscisic acid | null | (2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid | 11,954,194 | C15H20O5 | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)CO | CC1=CC(=O)C[C@]([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)CO | InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1 | AVFORCKFTWHFAR-ZSIFGTMLSA-N | 280.131074 | 280.32 | 0.9 | 3 | 5 | 4 | 94.8 | 20 | 1 | 514 | 0 | BR826234a3 | BRcaa27e64 | 10.1016/j.cj.2019.08.006 | 10.1093/hr/uhad037 | Manually Verified | PubChem | null | ChEBI:CHEBI:85162 | MTBLC85162 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Centella asiatica | Magnoliopsida |
(+)-Abscisic acid | null | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid | 5,280,896 | C15H20O4 | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C | CC1(C)[C@](/C=C/C(C)=C\C(O)=O)(O)C(C)=CC(C1)=O | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 | JLIDBLDQVAYHNE-YKALOCIXSA-N | 264.136159 | 264.32 | 1.6 | 2 | 4 | 3 | 74.6 | 19 | 1 | 494 | 0 | BR00b4a98a | BR826234a3 | BR93eb4a25 | BRcaa27e64 | BRbfb6f7e5 | BR28ce55f5 | BR6c414bde | BRbd0c5af3 | BR2048d554 | BR642c8208 | BR04f2073b | BRfccd4447 | BR7b3d60ed | BR67d2800c | BR3c7157a8 | BR64287f35 | BRb99c9e7f | BR46455ae0 | BRdee0a223 | BR54781e2e | BR18d8ad2d | BR710fc645 | BRe8540707 | BR40e13bdc | BR15c9d7... | 10.1007/s11240-016-1047-9 | 10.1016/j.cj.2019.08.006 | 10.1016/s0960-894x(97)10015-4 | 10.1093/hr/uhad037 | 10.4014/jmb.2301.01014 | 10.1021/bi0014453 | 10.1016/j.bmc.2005.03.015 | 10.1016/j.bmcl.2005.08.042 | 10.1016/j.bmcl.2007.06.018 | 10.1016/j.jplph.2007.04.005 | 10.1016/j.bmc.2007.12.019 | 10.1007/s00425-009-0913... | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Acetoin | null | (3S)-3-hydroxybutan-2-one | 447,765 | C4H8O2 | CC(C(=O)C)O | C[C@@H](C(=O)C)O | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 | ROWKJAVDOGWPAT-VKHMYHEASA-N | 88.052429 | 88.11 | -0.3 | 1 | 2 | 1 | 37.3 | 6 | 0 | 58 | 0 | BR511d3e0a | 10.1271/bbb1961.48.2837 | Manually Verified | PubChem | null | ChEBI:CHEBI:15687 | MTBLC15687 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Acylfulvene | null | (5'S)-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one | 11,672,964 | C14H16O2 | CC1=CC2=C(C3(CC3)C(C(=O)C2=C1)(C)O)C | O=C1[C@](C)(O)C2(CC2)C(C)=C3C1=CC(C)=C3 | InChI=1S/C14H16O2/c1-8-6-10-9(2)14(4-5-14)13(3,16)12(15)11(10)7-8/h6-7,16H,4-5H2,1-3H3/t13-/m1/s1 | HLAKJNQXUARACO-CYBMUJFWSA-N | 216.11503 | 216.27 | 1.1 | 1 | 2 | 0 | 37.3 | 16 | 2 | 501 | 0 | BRa89d29b7 | 10.1021/jm051104t | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Afzelechin | null | (2R,3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol | 442,154 | C15H14O5 | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O | InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1 | RSYUFYQTACJFML-DZGCQCFKSA-N | 274.084124 | 274.27 | 0.7 | 4 | 5 | 1 | 90.2 | 20 | 3 | 328 | 0 | BRb6a19862 | BRac579059 | BRc06c7712 | 10.1016/j.plaphy.2006.06.001 | 10.1007/s00425-017-2771-z | Manually Verified | PubChem | null | ChEBI:CHEBI:2507 | MTBLC2507 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Bergenia ligulata | Magnoliopsida |
(+)-Allantoin | null | [(4S)-2,5-dioxoimidazolidin-4-yl]urea | 439,714 | C4H6N4O3 | C1(C(=O)NC(=O)N1)NC(=O)N | [C@H]1(C(=O)NC(=O)N1)NC(=O)N | InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1 | POJWUDADGALRAB-SFOWXEAESA-N | 158.04399 | 158.12 | -2.2 | 4 | 3 | 1 | 113 | 11 | 1 | 225 | 0 | BRd412d444 | 10.1016/0031-9422(75)83107-4 | Manually Verified | PubChem | null | ChEBI:CHEBI:15678 | MTBLC15678 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Mus musculus | Chordata |
(+)-Alliin | null | (2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic acid | 9,576,089 | C6H11NO3S | C=CCS(=O)CC(C(=O)O)N | C=CC[S@](=O)C[C@@H](C(=O)O)N | InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 | XUHLIQGRKRUKPH-DYEAUMGKSA-N | 177.045964 | 177.22 | -3.5 | 2 | 5 | 5 | 99.6 | 11 | 0 | 181 | 0 | BR4f62101a | 10.1186/2191-0855-1-2 | Manually Verified | PubChem | null | ChEBI:CHEBI:2596 | MTBLC2596 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Alloxanate | null | null | null | C4H4N2O5 | null | O[C@@](N1)(C(O)=O)C(NC1=O)=O | null | null | 160.012021 | 160.085 | null | null | null | null | null | null | null | null | null | BR780d9d03 | 10.1016/0005-2744(79)90115-3 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Ambrein | null | 1-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol | 550,526 | C30H52O | CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C | CC(=CCCC1C2(CCCC(C2CCC1(C)O)(C)C)C)CCC3C(=C)CCCC3(C)C | InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3 | BIADSXOKHZFLSN-UHFFFAOYSA-N | 428.401816 | 428.7 | 9.6 | 1 | 1 | 6 | 20.2 | 31 | null | 683 | 0 | BRb26a2cd7 | 10.1021/ja4107226 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Amorpha-4,11-diene | null | (1R,4R,4aS,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene | 11,052,747 | C15H24 | CC1CCC(C2C1CCC(=C2)C)C(=C)C | C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1 | HMTAHNDPLDKYJT-CBBWQLFWSA-N | 204.187801 | 204.35 | 5.1 | 0 | 0 | 1 | 0 | 15 | 2 | 284 | 0 | BRcdeee075 | BRbe4cb524 | 10.1016/s0031-9422(99)00206-x | 10.1002/bit.10037 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Aristolochene | null | (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene | 656,496 | C15H24 | CC1CCCC2=CCC(CC12C)C(=C)C | CC([C@H](C[C@]1(C)[C@]([H])(CC2)C)CC=C1C2[H])=C | InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 | YONHOSLUBQJXPR-KCQAQPDRSA-N | 204.187801 | 204.35 | 5.2 | 0 | 0 | 1 | 0 | 15 | 2 | 297 | 0 | BR08ada3fb | BRb32242ce | BR9e253751 | BRae233a23 | BR797d7b55 | BR20dcb99a | BRb873e843 | BR87807294 | BR77ab482d | BRe64a7893 | BR78fc4f32 | BRfb55b0f2 | BRad97b388 | BR46058bc6 | BRaca81d83 | BR71db180a | BRb737a171 | BR638ec431 | BRcf8cb373 | BR885235f9 | BR3da936a6 | BR089e0012 | BR652ee56f | BRfed2ae82 | 10.1021/ja00206a022 | 10.1039/b206517g | 10.1006/abbi.2000.1734 | 10.1074/jbc.m000433200 | 10.1021/ja020762p | 10.1021/bi034410m | 10.1021/ja0499593 | 10.1039/b407932a | 10.1039/b604147g | 10.1021/bi0622524 | 10.1039/b713301b | 10.1021/ja0722067 | 10.1074/jbc.m800659200 | 10.1039/b804198a | 10.1021/jo902397v | 10.1021/... | Manually Verified | 原文 | null | ChEBI:CHEBI:18027 | MTBLC18027 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Aromadendrene | null | (1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene | 11,095,734 | C15H24 | CC1CCC2C1C3C(C3(C)C)CCC2=C | C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1 | ITYNGVSTWVVPIC-XVIXHAIJSA-N | 204.187801 | 204.35 | 4.7 | 0 | 0 | 0 | 0 | 15 | 2 | 299 | 0 | BRa2fb4615 | 10.1016/j.scienta.2017.08.032 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Ascorbic acid | null | (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one | 54,670,067 | C6H8O6 | C(C(C1C(=C(C(=O)O1)O)O)O)O | C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O | InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 | CIWBSHSKHKDKBQ-JLAZNSOCSA-N | 176.032088 | 176.12 | -1.6 | 4 | 6 | 2 | 107 | 12 | 1 | 232 | 0 | BR1fa6322b | 10.1007/bf00405880 | Manually Verified | PubChem | null | ChEBI:CHEBI:35962 | MTBLC35962 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Benzo[a]pyrene-7,8-diol | null | 7,8-dihydrobenzo[a]pyrene-7,8-diol | 25,892 | C20H14O2 | C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2 | C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)O)C=C2 | InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H | YDXRLMMGARHIIC-UHFFFAOYSA-N | 286.09938 | 286.3 | 3.9 | 2 | 2 | 0 | 40.5 | 22 | null | 472 | 0 | BRb7e71e32 | 10.1124/dmd.104.001321 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Benzphetamine | null | (2S)-N-benzyl-N-methyl-1-phenylpropan-2-amine | 5,311,017 | C17H21N | CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 | C[C@@H](CC1=CC=CC=C1)N(C)CC2=CC=CC=C2 | InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1 | YXKTVDFXDRQTKV-HNNXBMFYSA-N | 239.1674 | 239.35 | 4.1 | 0 | 1 | 5 | 3.2 | 18 | 2 | 214 | 0 | BRd0224755 | 10.1016/s0006-291x(82)80047-8 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Benzylsuccinate | null | 2-benzylbutanedioate | 5,043,349 | C11H10O4-2 | C1=CC=C(C=C1)CC(CC(=O)[O-])C(=O)[O-] | O=C(C(CC(OC)=O)C(OC)=O)C1=CC=CC=C1 | InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2 | GTOFKXZQQDSVFH-UHFFFAOYSA-L | 206.057909 | 206.19 | 2.5 | 0 | 4 | 3 | 80.3 | 15 | null | 220 | -2 | BR2499520f | BRb2d4611f | BRe9eddecd | BRdad6b73c | 10.1111/j.1574-6968.1999.tb13771.x | 10.1128/jb.180.20.5454-5457.1998 | Manually Verified | 原文 | null | ChEBI:CHEBI:57621 | MTBLC57621 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Biocytin | null | 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoic acid | 5,233,104 | C23H33N5O7S | C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCN3C(=O)C=CC3=O)NC(=O)N2 | C1C2C(C(S1)CCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCN3C(=O)C=CC3=O)NC(=O)N2 | InChI=1S/C23H33N5O7S/c29-17(7-2-1-6-16-21-15(13-36-16)26-23(35)27-21)24-11-4-3-5-14(22(33)34)25-18(30)10-12-28-19(31)8-9-20(28)32/h8-9,14-16,21H,1-7,10-13H2,(H,24,29)(H,25,30)(H,33,34)(H2,26,27,35) | KWNGAZCDAJSVLC-UHFFFAOYSA-N | 523.21007 | 523.6 | -0.7 | 5 | 8 | 15 | 199 | 36 | null | 893 | 0 | BR8ff9244a | 10.1016/0003-9861(86)90355-3 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Biocytinyl-CoA | null | [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate | 45,266,597 | C31H46N9O18P3S2-4 | CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CCCCC4C5C(CS4)NC(=O)N5)O | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC[C@@H]4[C@H]5[C@@H](CS4)NC(=O)N5)O | InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,4... | WNMONPKUDXWVKE-OLABLILRSA-J | 989.161509 | 989.8 | -5.4 | 7 | 24 | 24 | 467 | 63 | null | 1,750 | -4 | BR8ff9244a | 10.1016/0003-9861(86)90355-3 | Manually Verified | PubChem | null | ChEBI:CHEBI:57370 | MTBLC57370 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Biotin | null | 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid | 171,548 | C10H16N2O3S | C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 | InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 | YBJHBAHKTGYVGT-ZKWXMUAHSA-N | 244.088164 | 244.31 | 0.3 | 3 | 4 | 5 | 104 | 16 | 2 | 298 | 0 | BR94bed309 | BRf9dac178 | BR49f9e1be | BR6f3e7fa7 | 10.1128/aem.00618-08 | 10.1128/aem.00916-10 | 10.1016/0003-9861(86)90355-3 | 10.1002/9780470122808.ch7 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Biotin methyl ester | null | methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate | 83,871 | C11H18N2O3S | COC(=O)CCCCC1C2C(CS1)NC(=O)N2 | COC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2 | InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10-/m0/s1 | BHEWJAXNLVWPSC-NRPADANISA-N | 258.103814 | 258.34 | 0.7 | 2 | 4 | 6 | 92.7 | 17 | 2 | 311 | 0 | BR25f010ab | 10.1016/0167-4838(83)90125-5 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Biotin sulfone | null | 5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid | 83,863 | C10H16N2O5S | C1C2C(C(S1(=O)=O)CCCCC(=O)O)NC(=O)N2 | C1[C@H]2[C@@H]([C@@H](S1(=O)=O)CCCCC(=O)O)NC(=O)N2 | InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 | QPFQYMONYBAUCY-ZKWXMUAHSA-N | 276.077993 | 276.31 | -0.9 | 3 | 5 | 5 | 121 | 18 | null | 455 | 0 | BRfcea83d6 | 10.1016/0003-9861(86)90355-3 | Manually Verified | PubChem | null | ChEBI:CHEBI:74092 | MTBLC74092 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Bisdechlorogeodin | null | methyl (2S)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate | 6,857,342 | C17H14O7 | CC1=CC(=C2C(=C1)OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O | COC(=O)C1=CC(=O)C=C(OC)C12Oc1cc(C)cc(O)c1C2=O | InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m0/s1 | JCMPRFCVZKOFIT-KRWDZBQOSA-N | 330.073953 | 330.29 | 1.7 | 1 | 7 | 3 | 99.1 | 24 | 3 | 662 | 0 | BRf17a1aa0 | BR3f458691 | 10.1007/bf00405880 | 10.1248/bpb.19.42 | Manually Verified | 原文 | null | ChEBI:CHEBI:15391 | MTBLC15391 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Bisnorbiotin | null | 3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propanoic acid | 86,492 | C8H12N2O3S | C1C2C(C(S1)CCC(=O)O)NC(=O)N2 | C1[C@H]2[C@@H]([C@@H](S1)CCC(=O)O)NC(=O)N2 | InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1 | QDFGCLSCEPNVQP-VPLCAKHXSA-N | 216.056863 | 216.26 | -0.4 | 3 | 4 | 3 | 104 | 14 | null | 271 | 0 | BR5252cf18 | 10.1016/0003-9861(86)90355-3 | Manually Verified | PubChem | null | ChEBI:CHEBI:89481 | MTBLC89481 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Homo sapiens | Chordata |
(+)-Borneol | null | (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol | 6,552,009 | C10H18O | CC1(C2CCC1(C(C2)O)C)C | CC12CCC(CC1O)C2(C)C | InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1 | DTGKSKDOIYIVQL-WEDXCCLWSA-N | 154.135765 | 154.25 | 2.7 | 1 | 1 | 0 | 20.2 | 11 | 1 | 185 | 0 | BR26bc27dd | BR76128706 | BR410aca25 | BR02a5d486 | BR1f783995 | BRb0eca4a6 | BR849624df | BRf44d85b4 | BR90e3b21e | BRedea2f31 | BR2ac5191b | BRd248501f | BR3f8e7878 | BR81fb61c0 | BR8577a534 | BRda7a8322 | BR1745b786 | BRc407ee9c | BR5e497517 | BRd373aa4d | BR97f7088c | BR5ced8fb9 | BR0c726500 | BR729c19db | BR810284... | 10.1016/j.indcrop.2015.08.049 | 10.1016/j.phytochem.2019.112227 | 10.1080/10242422.2021.1955865 | 10.3389/fbioe.2021.631863 | 10.1104/pp.61.5.737 | 10.1016/j.phytochem.2010.04.026 | 10.1128/aem.01789-16 | 10.1107/s2053230x20008584 | 10.1016/j.enzmictec.2020.109586 | 10.1016/j.pep.2020.105715 | 10.1016/0003-9861(87)9034... | Manually Verified | 原文 | null | ChEBI:CHEBI:15394 | MTBLC15394 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Homo sapiens | Chordata |
(+)-Bornyl acetate | null | [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate | 6,950,274 | C12H20O2 | CC(=O)OC1CC2CCC1(C2(C)C)C | CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C2(C)C)C | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m1/s1 | KGEKLUUHTZCSIP-SCVCMEIPSA-N | 196.14633 | 196.29 | 3.3 | 0 | 2 | 2 | 26.3 | 14 | 1 | 269 | 0 | BR90e3b21e | 10.1104/pp.61.5.737 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Bornyl diphosphate | null | phosphono [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen phosphate | 194,197 | C10H20O7P2 | CC1(C2CCC1(C(C2)OP(=O)(O)OP(=O)(O)O)C)C | CC1(C)C2CCC1(C(OP(=O)(O)OP(=O)(O)O)C2)C | InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7-,8+,10+/m1/s1 | VZPAJODTZAAANV-WEDXCCLWSA-N | 314.068427 | 314.21 | 0.3 | 3 | 7 | 4 | 113 | 19 | 1 | 470 | 0 | BR74563e29 | BR914e6744 | BRc029aa17 | BRe1d0d9b3 | BR5abedc40 | BRf01bae8e | BR3b9881a6 | BRede3ab32 | BR864fe612 | 10.1007/s11103-022-01315-3 | 10.1016/s1381-1177(02)00193-5 | 10.1073/pnas.232591099 | 10.1016/s0003-9861(03)00347-3 | 10.1016/j.jplph.2009.12.009 | 10.1016/j.jplph.2011.11.004 | 10.1016/j.phytochem.2017.05.005 | 10.1074/jbc.273.24.14891 | 10.1016/s0031-9422(97)00741-3 | Manually Verified | 原文 | null | ChEBI:CHEBI:57623 | MTBLC57623 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Homo sapiens | Saccharomyces cerevisiae | Chordata | Ascomycota |
(+)-Brevianamide V | null | (3S,8aS)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione | 181,567 | C16H17N3O2 | C1CC2C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43 | C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43 | InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1 | RYFZBPVMVYTEKZ-KBPBESRZSA-N | 283.132077 | 283.32 | 1.5 | 2 | 2 | 2 | 65.2 | 21 | null | 453 | 0 | BR0d86249f | BR6c451d7f | 10.1002/ange.202216989 | Manually Verified | PubChem | null | ChEBI:CHEBI:64530 | MTBLC64530 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Bulbocapnine | null | (12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol | 12,441 | C19H19NO4 | CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=C(C=C5)OC)O)OCO3 | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3 | InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1 | LODGIKWNLDQZBM-LBPRGKRZSA-N | 325.131408 | 325.4 | 2.9 | 1 | 5 | 1 | 51.2 | 24 | 5 | 488 | 0 | BR9fa012e7 | 10.1074/jbc.m116.750893 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Butyrolactone II | null | null | null | C19H16O7 | null | COC(=O)[C@]1(Cc2ccc(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1 | null | null | 356.089603 | 356.33 | null | null | null | null | null | null | null | null | null | BR83f93604 | 10.1007/s11418-020-01393-x | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Camphene | null | (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane | 92,221 | C10H16 | CC1(C2CCC(C2)C1=C)C | C=C1C2CCC(C2)C1(C)C | InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 | CRPUJAZIXJMDBK-DTWKUNHWSA-N | 136.125201 | 136.23 | 3.3 | 0 | 0 | 0 | 0 | 10 | 1 | 176 | 0 | BR548fc9c8 | BR914e6744 | BR8a52b0ad | BR3f286a08 | BRe1d0d9b3 | BR945b57cc | BRfb5aa058 | BRb82384e2 | BR9c1e19de | BR165205cd | BR0d0ddb8d | BR2391f7a0 | BR140e2911 | BRd87d3d07 | BRede3ab32 | 10.1016/0003-9861(90)90482-e | 10.1016/s1381-1177(02)00193-5 | 10.1006/abbi.1999.1467 | 10.1016/s0003-9861(02)00746-4 | 10.1016/s0003-9861(03)00347-3 | 10.1016/j.abb.2007.09.008 | 10.1016/0003-9861(90)90593-n | 10.1021/bi00391a025 | 10.1016/0003-9861(86)90330-9 | 10.1016/0003-9861(86)90440-6 | 10.1006/abbi.1994.1068 | ... | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Camphor | null | (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one | 159,055 | C10H16O | CC1(C2CCC1(C(=O)C2)C)C | CC12CCC(CC1=O)C2(C)C | InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 | DSSYKIVIOFKYAU-XCBNKYQSSA-N | 152.120115 | 152.23 | 2.2 | 0 | 1 | 0 | 17.1 | 11 | 1 | 217 | 0 | BR80e7a6ae | BR410aca25 | BR02a5d486 | BR5ba03224 | BR1f783995 | BRad747a1c | BR3a47f0b3 | BRe497cc6c | BRecbf2823 | BR98c7a655 | BR4d369e39 | BRc467ead6 | BRedea2f31 | BRe2f8f75a | BRd8bae058 | BRe2ff333e | BR69304056 | BRd608c71d | BR0a91d1c5 | BR4812900e | BR2ac5191b | BR60e127a2 | BRd248501f | BR3f8e7878 | BR81fb61... | 10.1016/0045-2068(89)90006-0 | 10.1016/j.phytochem.2019.112227 | 10.1080/10242422.2021.1955865 | 10.1104/pp.101.4.1231 | 10.1111/j.1432-1033.1976.tb10220.x | 10.1016/0003-9861(92)90173-t | 10.1021/ja051195j | 10.1107/s1744309108044114 | 10.1039/b901716j | 10.1016/j.phytochem.2010.04.026 | 10.1007/s00253-011-3670-z | 10... | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Camphorquinone | null | (1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione | 1,549,179 | C10H14O2 | CC1(C2CCC1(C(=O)C2=O)C)C | CC1(C)[C@@](CC[C@H]1C2=O)(C)C2=O | InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1 | VNQXSTWCDUXYEZ-QUBYGPBYSA-N | 166.09938 | 166.22 | 1.5 | 0 | 2 | 0 | 34.1 | 12 | 1 | 278 | 0 | BR148cf637 | 10.1002/bab.2302 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Carvone | null | (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one | 16,724 | C10H14O | CC1=CCC(CC1=O)C(=C)C | CC1=CC[C@H](C(C)=C)CC1=O | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 | ULDHMXUKGWMISQ-VIFPVBQESA-N | 150.104465 | 150.22 | 2.4 | 0 | 1 | 1 | 17.1 | 11 | 1 | 223 | 0 | BRfb9c6ba6 | BR8cd5be74 | BR4724cc0d | BR9c212dc1 | BR3d56aac2 | BR081b4e0c | BR8f372a13 | BR3122bb55 | 10.1002/bab.2302 | 10.2133/dmpk.17.507 | 10.1074/jbc.m803090200 | 10.1016/j.phytochem.2010.04.026 | 10.1104/pp.117.3.901 | Manually Verified | 原文 | null | ChEBI:CHEBI:15400 | MTBLC15400 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Homo sapiens | Chordata |
(+)-Caryolan-1-ol | null | (1S,2R,5S,8R)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-ol | 56,927,726 | C15H26O | CC1(CC2C1CCC3(CCCC2(C3)O)C)C | C[C@]12CCC[C@](C1)([C@@H]3CC([C@H]3CC2)(C)C)O | InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1 | FUQAYSQLAOJBBC-MXYBEHONSA-N | 222.198365 | 222.37 | 4.2 | 1 | 1 | 0 | 20.2 | 16 | 3 | 309 | 0 | BR4f0938c5 | BR66f50ab0 | 10.1021/acs.biochem.4c00547 | 10.1074/jbc.m111.265652 | Manually Verified | PubChem | null | ChEBI:CHEBI:63196 | MTBLC63196 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Streptomyces griseus | Actinobacteria |
(+)-Catechin | null | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol | 9,064 | C15H14O6 | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 | PFTAWBLQPZVEMU-DZGCQCFKSA-N | 290.079038 | 290.27 | 0.4 | 5 | 6 | 1 | 110 | 21 | 3 | 364 | 0 | BR04143084 | BRad545531 | BRe251a2da | BRc196e84f | BR4f2e0f48 | BR0ace928e | BRdcd56152 | BRb1a231a4 | BRa67104c3 | BRebb316c9 | BRd024c69a | BR7e754534 | BRf57c8776 | BR8fb13f59 | BR09b943ed | BR04f7ab5d | BR8d791c51 | BR5500b45b | BRfe385e81 | BRd5a663c6 | BR5f03c8f2 | BRaa4f94b4 | BRf5d1b87f | BR143eaad2 | BR5d5958... | 10.1007/s00344-009-9115-6 | 10.1007/s10535-010-0125-9 | 10.1007/s13765-013-3080-2 | 10.1016/0031-9422(72)80009-8 | 10.1016/0031-9422(89)80250-x | 10.1016/j.foodchem.2004.07.026 | 10.1016/j.foodchem.2005.01.044 | 10.1016/j.molcatb.2008.02.001 | 10.1016/j.scienta.2021.110269 | 10.1016/s0031-9422(00)85617-4 | 10.1016/s003... | Manually Verified | 原文 | null | ChEBI:CHEBI:76125 | MTBLC76125 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Catechin 3'-O-α-D-glucopyranoside | null | null | null | C21H26O11 | null | OC1C=C2O[C@@H]([C@H](CC2=C(C1)O)O)C3=CC(O[C@@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)CO)=C(O)C=C3 | null | null | 454.147512 | 454.428 | null | null | null | null | null | null | null | null | null | BR04f7ab5d | 10.1271/bbb.57.2010 | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Catechin hydrate | null | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate | 107,957 | C15H16O7 | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O | InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1 | OFUMQWOJBVNKLR-NQQJLSKUSA-N | 308.089603 | 308.28 | null | 6 | 7 | 1 | 111 | 22 | null | 364 | 0 | BR006d46d1 | BR5b923cfc | 10.1016/j.postharvbio.2013.12.013 | 10.1111/j.1742-4658.2006.05429.x | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Cimetidine S-oxide | null | 1-cyano-2-methyl-3-[2-[(R)-(5-methyl-1H-imidazol-4-yl)methylsulfinyl]ethyl]guanidine | 91,800,039 | C10H16N6OS | CC1=C(N=CN1)CS(=O)CCNC(=NC)NC#N | CC1=C(N=CN1)C[S@](=O)CCNC(=NC)NC#N | InChI=1S/C10H16N6OS/c1-8-9(16-7-15-8)5-18(17)4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/t18-/m1/s1 | HOJLJLYVNQFCRE-GOSISDBHSA-N | 268.11063 | 268.34 | -1.1 | 3 | 5 | 7 | 125 | 18 | 1 | 363 | 0 | BR0877cc3e | BR9d9ebd48 | 10.1002/elps.200800604 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Cocaine | null | methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | 2,826 | C17H21NO4 | CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC | CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC | InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 | ZPUCINDJVBIVPJ-UHFFFAOYSA-N | 303.147058 | 303.35 | 2.3 | 0 | 5 | 5 | 55.8 | 22 | 2 | 432 | 0 | BR22698b7d | BRb1412faf | BRe05b551f | BR1d12f4c9 | BR46cb0283 | BR8ddc0dbb | 10.1074/jbc.m006676200 | 10.1016/s0006-2952(02)01029-8 | 10.1124/mol.62.2.220 | 10.1529/biophysj.105.070276 | 10.1021/jp053736x | Manually Verified | 原文 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Columbianetin | null | (8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one | 92,201 | C14H14O4 | CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O | CC(C)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O | InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 | YRAQEMCYCSSHJG-NSHDSACASA-N | 246.089209 | 246.26 | 1.9 | 1 | 4 | 1 | 55.8 | 18 | 3 | 387 | 0 | BR60b6cf32 | 10.1074/jbc.m807351200 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Copalyl diphosphate | null | [[(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-oxidophosphoryl] phosphate | 25,244,380 | C20H33O7P2-3 | CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])CCC1C(=C)CCC2C1(CCCC2(C)C)C | C/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C | InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 | JCAIWDXKLCEQEO-ATPOGHATSA-K | 447.170152 | 447.4 | 3.6 | 0 | 7 | 7 | 122 | 29 | 2 | 719 | -3 | BR21ce97cf | BR678b7476 | BR349553a0 | BRe3b79050 | BRe4db5d2f | BRc32134fc | BRe58f9b58 | BR37ffcdc5 | BR7b4437c0 | BR98386455 | BRb1859393 | BR00e3bca7 | BRcc01e2e7 | BRa9792588 | BRb5480817 | BR111917d5 | BR34fa5892 | BR86c05919 | BR8a2af7d1 | BR49c1f430 | BR31ef042c | BR013bfb4c | BR16b58dc4 | BR856f8923 | BR4950ea... | 10.1016/j.gene.2020.144993 | 10.1016/j.tetlet.2009.10.110 | 10.1039/a706202h | 10.1021/bi001997l | 10.1021/ja010670k | 10.1021/bi011879d | 10.1021/ja017734b | 10.1021/bi020492n | 10.1021/ol902051v | 10.1074/jbc.m111.302703 | 10.1074/jbc.m111.337592 | 10.1002/bit.24547 | 10.1021/ol3026022 | 10.1104/pp.112.208546 | 10.11... | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Corvol ether A | null | (1R,4R,5S,8R,9R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecane | 129,320,473 | C15H26O | CC1CCC2(C3C1CCC(C3)(O2)C)C(C)C | C[C@H]1CC[C@]2([C@H]3[C@@H]1CC[C@](C3)(O2)C)C(C)C | InChI=1S/C15H26O/c1-10(2)15-8-5-11(3)12-6-7-14(4,16-15)9-13(12)15/h10-13H,5-9H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1 | WNZXPDXXLQCXHX-NJVJYBDUSA-N | 222.198365 | 222.37 | 4 | 0 | 1 | 1 | 9.2 | 16 | 2 | 298 | 0 | BRbea19ced | 10.1002/anie.201608042 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Corvol ether B | null | (1R,4S,5R,8R,10S)-4,8-dimethyl-10-propan-2-yl-9-oxatricyclo[6.2.1.01,5]undecane | 129,320,442 | C15H26O | CC1CCC23C1CCC(C2)(OC3C(C)C)C | C[C@H]1CC[C@]23[C@@H]1CC[C@](C2)(O[C@H]3C(C)C)C | InChI=1S/C15H26O/c1-10(2)13-15-8-5-11(3)12(15)6-7-14(4,9-15)16-13/h10-13H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m0/s1 | SWPWNLQMJDQTRD-XPABHHOTSA-N | 222.198365 | 222.37 | 4.2 | 0 | 1 | 1 | 9.2 | 16 | 2 | 298 | 0 | BRbea19ced | 10.1002/anie.201608042 | Manually Verified | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
(+)-Corydaline | null | (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline | 101,301 | C22H27NO4 | CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC | C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC | InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 | VRSRXLJTYQVOHC-YEJXKQKISA-N | 369.194008 | 369.5 | 3.6 | 0 | 5 | 4 | 40.2 | 27 | 4 | 503 | 0 | BR929b415d | 10.1139/v94-026 | Manually Verified | PubChem | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
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