JAZL/ChemGist-CHON huggingface dataset:
Compound: PYRIMIDINE
SMILES: n1cnccc1
InChIKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
Synonyms: PYRIMIDINE, 289-95-2, 1,3-Diazine, Metadiazine, m-Diazine, Miazine, Pyrimidine base, 1,3-Diazin, K8CXK5Q32L, NSC-89305, DTXSID1051228, CHEBI:16898, RefChem:6186, DTXCID4029850, 206-026-0, 1,3-Diazabenzene, MFCD00006059, pyrimidine phase I, NSC89305, pyrimidine phase II, pyrimidine phase IV, Pyrimidine, dimer, EINECS 206-026-0, NSC 89305, UNII-K8CXK5Q32L, pyrimidin, 1,3-Diazabenzene; 1,3-Diazine; Metadiazine; Miazine; NSC 89305; m-Diazine, Pyrimidine free base, Buspirone Impurity 39, PYRIMIDINE [MI], Epitope ID:140100, EC 206-026-0, Pyrimidine, >=98.0%, SCHEMBL1846, SCHEMBL3246, SCHEMBL8375, SCHEMBL9030, SCHEMBL50561, CHEMBL15562, SCHEMBL103164, SCHEMBL134841, SCHEMBL450110, SCHEMBL913779, orb1302549, SCHEMBL1395761, HY-Y0519, EBC-77052, AKOS015892547, MSK169810-5000M, SY021098, CS-0015301, NS00009251, P0662, Pyrimidine Solution in Methanol, 5000ug/mL, EN300-80760, C00396, H10864, F540512, Q207722, InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4, Z2768165052, P1R
Theoretical properties:
molecular_formula: C4H4N2
molecular_weight: 80.09 g/mol
exact_mass: 80.037448136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 22 °C
solubility: 1000 mg/mL at 25 °C
vapor_pressure: 12.9 [mmHg]
Descriptions:
pubchem: Pyrimidine is the parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions. It has a role as a Daphnia magna metabolite. It is a diazine and a member of pyrimidines.
chebi: The parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions.
chembl: PYRIMIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Pyrimidine (C4H4N2; ) is an aromatic, heterocyclic, organic compound similar to pyridine (C5H5N). One of the three diazines (six-membered heterocyclics with two nitrogen atoms in the ring), it has nitrogen atoms at positions 1 and 3 in the ring. The other diazines are pyrazine (nitrogen atoms at the 1 and 4 positions) and pyridazine (nitrogen atoms at the 1 and 2 positions). 
In nucleic acids, three types of nucleobases are pyrimidine derivatives: cytosine (C), thymine (T), and uracil (U).
Compound: 60232-85-1
SMILES: OC1CCN(C2(c3ccccc3)CCCCC2)CC1
InChIKey: SLUMSLWGPLFKGY-UHFFFAOYSA-N
Synonyms: 60232-85-1, 1-(1-Phenylcyclohexyl)-4-hydroxypiperidine, 4-Piperidinol, 1-(1-phenylcyclohexyl)-, RefChem:907146, 4-Hydroxy Phencyclidine, 1-(1-phenylcyclohexyl)piperidin-4-ol, 4-Hydroxyphencyclidine, AE1041687F, NSC-170516, 4-Piperidinol, 1[(1-phenyl)-1-cyclohexyl]-, 4-Hydroxy Phencyclidine (1mg/ml in Acetonitrile), 1-(1-Phenylcyclohexyl)-4-piperidinol, NSC 170516, 4-Piperidinol,1-(1-phenylcyclohexyl)-, N-(1-Phenylcyclohexyl)-4-hydroxypiperidine, Piperidine, 1-(1-phenylcyclohexyl)-4-hydroxy-, CHEMBL422629, SCHEMBL1262334, UNII-AE1041687F, DTXSID10208979, KCA23285, NSC170516, AKOS015905327, 1-(1-Phenyl-cyclohexyl)-piperidin-4-ol, 1-(1-Phenylcyclohexyl)-4-piperidinol #, PD053801, 1-(1 phenylcyclohexyl) 4 hydroxypiperidine, 1-(1 phenylcyclohexyl)-4 hydroxypiperidine, DB-310816, 1-(1-phenylcyclohexyl) -4-hydroxypiperidine, NS00097037, Piperidine, 1-(1-phenylcyclohexyl)-4-hydroxy, 4-Hydroxy Phencyclidine (1 mg/ml in Acetonitrile), Q6120311
Theoretical properties:
molecular_formula: C17H25NO
molecular_weight: 259.4 g/mol
exact_mass: 259.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-(1-Phenylcyclohexyl)-4-hydroxypiperidine (PCHP) is a metabolite of phencyclidine (PCP).  PCHP can be detected in the hair, urine, stool, sweat, and saliva of PCP users.
Compound: 4-Phenyl-4-piperidinocyclohexanol
SMILES: OC1CCC(N2CCCCC2)(c3ccccc3)CC1
InChIKey: KPRUAZBLIREHPD-UHFFFAOYSA-N
Synonyms: 4-Phenyl-4-piperidinocyclohexanol, 60756-83-4, TAJ3PEY6RN, 4-Phenyl-4-(1-piperidinyl)cyclohexanol, DTXSID60209577, 1-(1-PHENYL-4-HYDROXYCYCLOHEXYL)PIPERIDINE, RefChem:100359, DTXCID10132068, 78165-07-8, trans-4-Phenyl-4-piperidinocyclohexanol, 4-phenyl-4-piperidin-1-ylcyclohexan-1-ol, (trans)-4-PPC, Cyclohexanol, 4-phenyl-4-(1-piperidinyl)-, 4-PHENYL-4-(PIPERIDIN-1-YL)CYCLOHEXAN-1-OL, cis-4-Phenyl-4-piperidinocyclohexanol, 78165-06-7, UNII-TAJ3PEY6RN, CHEMBL266562, CHEMBL273446, SCHEMBL1262555, CHEBI:183505, DTXSID101344941, DTXSID401355925, 4-phenyl-4-piperidino-cyclohexanol, DDA16507, PHENCYCLIDINE METABOLITE M1/M2, HY-W474200, DB-316738, NS00116104, Q3272495
Theoretical properties:
molecular_formula: C17H25NO
molecular_weight: 259.4 g/mol
exact_mass: 259.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Trans-4-Phenyl-4-piperidinocyclohexanol is a member of cyclohexanols.
Compound: 5-Pchap
SMILES: O=C(O)CCCCNC1(c2ccccc2)CCCCC1
InChIKey: RZGZMLICFFEUIQ-UHFFFAOYSA-N
Synonyms: 5-Pchap, 5-[(1-phenylcyclohexyl)amino]pentanoic acid, 77160-83-9, 5-(1-Phenylcyclohexylamino)valeric acid, BL9SJ9WN2A, 5-(N-(1'-Phenylcyclohexyl)amino)pentanoic acid, CHEBI:63596, DTXSID30227920, Pentanoic acid, 5-((1-phenylcyclohexyl)amino)-, 5-[N-(1'-phenylcyclohexyl)amino]pentanoic acid, Pentanoic acid, 5-[(1-phenylcyclohexyl)amino]-, 5-((1-PHENYLCYCLOHEXYL)AMINO)PENTANOIC ACID, RefChem:101494, DTXCID80150411, PCHP, UNII-BL9SJ9WN2A, CHEMBL358900, SCHEMBL1261302, PHENCYCLIDINE METABOLITE M7, 5-[N-(1-phenylcyclohexyl)]aminovaleric acid, Q7118494
Theoretical properties:
molecular_formula: C17H25NO2
molecular_weight: 275.4 g/mol
exact_mass: 275.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 20
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-[(1-phenylcyclohexyl)amino]pentanoic acid is a fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group. It has a role as a metabolite. It is a secondary amino compound and a fatty acid derivative. It is functionally related to a valeric acid.
chebi: A fatty acid derivative consisting of valeric acid substituted at C-5 with an <em>N</em>-(1-phenylcyclohexyl)amino group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1NC(O)NC=2C1=NC(=O)N2
InChIKey: DZGSAURIFGGOJK-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C5H4N4O3
molecular_weight: 168.11 g/mol
exact_mass: 168.02834000 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 103 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 609-36-9
SMILES: O=C(O)C1NCCC1
InChIKey: ONIBWKKTOPOVIA-UHFFFAOYSA-N
Synonyms: 609-36-9, Proline, DL-, Proline DL-form, UNII-DCS9E77JPQ, DCS9E77JPQ, CCRIS 8602, EINECS 210-189-3, NSC 97923, NSC-97923, PROLINE DL-FORM [MI], 2-PYRROLIDINYLCARBOXYLIC ACID, (+-)-proline, RefChem:202730, 210-189-3, DL-Proline, pyrrolidine-2-carboxylic acid, H-DL-Pro-OH, MFCD00005250, 2-Pyrrolidine carboxylic acid, Hpro, D-Pyrrolidine-2-carboxylic acid, (+/-)-Pyrrolidine-2-carboxylic acid, 25191-13-3, NSC97923, DTXSID9041104, DL-Pyrrolidine-2-carboxylic acid, M02942, F3157-0002, L-Proline homopolymer, DL proline, D,L-proline, d,1-proline, Proline #, 10-proline, CCCu, (+/-)-proline, PROLINE,(L), SCHEMBL2939, L-Proline, non-animal origin, CHEMBL72275, SCHEMBL917888, orb1684637, orb3139295, SCHEMBL2021454, SCHEMBL2455796, SCHEMBL6447558, SCHEMBL7120805, SCHEMBL7348237, SCHEMBL8637597, DL-2-Pyrrolidinecarboxylic acid, DTXCID7021104, SCHEMBL10778812, SMSSF-0536026, 2-Pyrralidinecarboxylic acid, (S)-, Tox21_110042, BDBM50000105, DL-Proline, ReagentPlus(R), 99%, EBC-44186, STK410971, (R,S)-Pyrrolidine-2-carboxylic acid, AKOS000119715, AKOS016182584, AB02582, AB87033, CS-W013624, HY-W012908, NCGC00014017-01, NCGC00166223-01, NCGC00166223-02, 7005-20-1, AC-24084, AS-10782, BP-13283, CAS-609-36-9, NCI60_042190, SY006205, (S)-Pyrrolidine-2-carboxylic acid solution, DB-053748, DL-Proline, Vetec(TM) reagent grade, 98%, NS00014010, P0480, ST50169431, EN300-20112, P-7240, SBI-0053882.0001, D-(+)-Proline; D-Pyrrolidine-2-carboxylic acid, Q484583, AD91343D-BC4F-4A8C-AC31-D9888F4607B8, Z104476886, 2PC, 64298-80-2
Theoretical properties:
molecular_formula: C5H9NO2
molecular_weight: 115.13 g/mol
exact_mass: 115.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Proline is an alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2. It has a role as a human metabolite and a Daphnia magna metabolite. It is an alpha-amino acid and a member of pyrrolidines. It is a conjugate base of a prolinium. It is a conjugate acid of a prolinate.
chebi: An α-amino acid that is pyrrolidine bearing a carboxy substituent at position 2.
wikipedia: Carencro (; historically French: Saint-Pierre) is a city in Lafayette Parish, Louisiana, United States. It is a suburb of the nearby city of Lafayette. The population was 7,526 at the 2010 census, up from 6,120 in 2000; at the 2020 census, its population was 9,272. The name of the city is derived from the Cajun French word for buzzard; the spot where the community was settled was one where large flocks of American black vultures roosted in the bald cypress trees. The name means "carrion crow." Carencro is part of the Lafayette metropolitan area.
Compound: Oxonium
SMILES: [OH3+]
InChIKey: XLYOFNOQVPJJNP-UHFFFAOYSA-O
Synonyms: Oxonium, Hydronium ion, 13968-08-6, CHEBI:29412, DTXSID20893597, Hydronium, RefChem:111, DTXCID501323624, oxidanium, H3O+, H(3)0+, Trideuteriooxidanium, Polyoxonium, Hydronium cation, Hydronium, ion, aquahydrogen(1+), D3O, trihydridooxygen(1+), Dihydrogenoxygen(1+) ion, SCHEMBL29360446, XLYOFNOQVPJJNP-UHFFFAOYSA-O, H3O(+), [OH3](+), Q849881, Q27110320
Theoretical properties:
molecular_formula: H3O+
molecular_weight: 19.023 g/mol
exact_mass: 19.018389715 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 1
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxonium is an oxygen hydride and an onium cation. It is a conjugate acid of a water.
wikipedia: Oxonium may refer to:

Oxonium ion, any ion which contains a tricoordinated oxygen atom, RR'R"O+
Oxonium, an IUPAC name for the simplest oxonium ion, hydronium, H3O+
Oxonium (often abbreviated to Oxon.), sometimes used in university circles as a Latin name for Oxford University in England
Compound: beta-D-fructofuranose
SMILES: O1[C@@](O)([C@@H](O)[C@@H]([C@H]1CO)O)CO
InChIKey: RFSUNEUAIZKAJO-ARQDHWQXSA-N
Synonyms: beta-D-fructofuranose, beta-Levulose, beta-D-Fructose, beta-Fruit sugar, beta-D-Arabino-hexulose, 53188-23-1, B986VTP17J, CHEBI:28645, DTXSID60859011, RefChem:937011, GlyTouCan:G23778LQ, BETA-D.-FRUCTOFURANOSE, DTXCID103081, DTXSID20273991, G23778LQ, 470-23-5, b-D-Fructofuranose, Fructooligosaccharides, (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)tetrahydrofuran-2,3,4-triol, 308066-66-2, MFCD20488856, |A-D-fructofuranose, delta-Fructose, Fructose CRS, Beta-delta-fructose, delta-(-)-Fructose, beta-D-Fructofuranoside, Lactulose Impurity 31, 2x7x, Fructose, furanose form, Beta-delta-fructofuranose, Beta-delta-arabino-hexulose, SCHEMBL3966, (2->1)-beta-D-fructan, (2,1-beta-D-Fructosyl)n, UNII-B986VTP17J, CHEBI:29084, .BETA.-D.-FRUCTOFURANOSE, Pharmakon1600-01301021, BDBM50249032, EBC-71024, NSC760385, AKOS026676646, NCGC00248823-01, SY356361, NS00015232, ST50407024, beta-D-fructofuranose (closed ring structure), C02336, G67099, Q27103808, F8889-8688
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 119 - 122 °C
solubility: 778 mg/mL at 20 °C
Descriptions:
pubchem: Beta-D-fructofuranose is a D-fructofuranose. It has a role as a mouse metabolite. It is an enantiomer of a beta-L-fructofuranose.
wikipedia: Fructose (), or fruit sugar, is a common monosaccharide, i.e. a simple sugar. It is classified as a reducing hexose, more specifically a ketonic simple sugar found in many plants, where it is often bonded to glucose to form the disaccharide sucrose. A white, water-soluble solid, it is one of the three dietary monosaccharides, along with glucose and galactose.
Fructose is found in honey, tree and vine fruits, flowers, berries, and most root vegetables.
SMILES: O=C1/C(/Nc2c1cccc2)=C/3\Nc4ccccc4C3=O
InChIKey: COHYTHOBJLSHDF-BUHFOSPRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: INDIGO is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O=C(O)[C@H]1NC[C@@H]([C@@H]1CC(=O)O)/C(=C\C=C\[C@H](C(=O)O)C)/C
InChIKey: VZFRNCSOCOPNDB-AOKDLOFSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An <small>L</small>-proline derivative that is <small>L</small>-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,4-dien-2-yl group at position 4. It is produced by the diatomic algal <em>Pseudo-nitzschia</em>. It is an analogue of kainic acid and a neurotoxin which causes amnesic shellfish poisoning (ASP).
chembl: DOMOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: carbonic acid
SMILES: O=C(O)O
InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-N
Synonyms: carbonic acid, 463-79-6, Dihydrogen carbonate, H2CO3, DTXSID9043801, CHEBI:28976, Acid, Carbonic, RefChem:6524, DTXCID7023801, 610-295-3, 682-330-0, hydroxy ketone, hydroxy-ketone, Acidosan, component of Col-Evac, component of Pretts, carbonicacid, dihydroxyketone, hydroxyketone, Koehlensaeure, hydroxyl ketone, Carbonic acid-, hydrogen bicarbonate, hydrogencarbonic acid, dihydroxidooxidocarbon, hydroxycarboxylic acid, hydrogentrioxocarbonate, BCT, SCHEMBL1179, NCIOpen2_000954, NCIOpen2_001122, NCIOpen2_001162, NCIOpen2_004622, SCHEMBL59134, 22719-67-1, SCHEMBL149823, CHEMBL1161632, [CO(OH)2], BDBM50147627, DB-318895, NS00070372, C01353, Q104334, Q27110274
Theoretical properties:
molecular_formula: CH2O3
molecular_weight: 62.025 g/mol
exact_mass: 62.000393922 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 720 °C
solubility: 12.8 mg/mL (cold water)
Descriptions:
pubchem: Carbonic acid is a carbon oxoacid and a chalcocarbonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydrogencarbonate.
chembl: BICARBONATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Carbonic acid is a chemical compound with the chemical formula H2CO3. The molecule rapidly converts to water and carbon dioxide in the presence of water. In contrast to early-twentieth century textbooks, numerous studies conducted since ca. 1990 identified H2CO3 as a real molecule with a distinct Raman spectrum and with a first-order life-time of ca. 20 ms at 37 °C. Solid anhydrous carbonic acid has also been isolated.
The interconversion of carbon dioxide and carbonic acid is related to the breathing process of all aerobic organisms and to the acidification of natural waters.
Compound: DTXSID7047229
SMILES: O=C(NCCC(=O)O)C(O)C(CO)(C)C
InChIKey: GHOKWGTUZJEAQD-UHFFFAOYSA-N
Synonyms: DTXSID7047229, (+-)-Pantothenic acid, RefChem:390768, DTXCID5027229, 599-54-2, DL-Pantothenic acid, 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid, Pantothenic Acid, Racemic, N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine, 66Y94D1203, ( inverted exclamation markA)-Pantothenic acid, .beta.-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (+/-)-pantothenate;(+/-)-vitamin B5, pantothensaure, UNII-66Y94D1203, EINECS 209-965-4, (+/-)-Pantothenic acid, (A+/-)-Pantothenic acid, SCHEMBL5437, PANTOTHENIC ACID, DL-, orb1941189, CHEMBL2110806, Rotenone;(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid, HY-B0430B, PANTOTHENIC ACID, (+/-)-, STL453482, AKOS015892833, 1113-70-8, DA-48601, DB-254578, CS-0103035, NS00013937, Q179894, (1)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoic acid, 5482E43E-7047-44E0-A595-B7F3533CC058, (+/-)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid, (+/-)-3-(2,4-DIHYDROXY-3,3-DIMETHYLBUTYRAMIDO)PROPIONIC ACID, .BETA.-ALANINE, N-(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-, (+/-)-
Theoretical properties:
molecular_formula: C9H17NO5
molecular_weight: 219.23 g/mol
exact_mass: 219.11067264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 15
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pantothenic acid is a member of the class of pantothenic acids that is an amide formed from pantoic acid and beta-alanine. It has a role as a plant metabolite. It is a conjugate acid of a pantothenate.
chebi: A member of the class of pantothenic acids that is an amide formed from pantoic acid and β-alanine.
chembl: PANTOTHENIC ACID, RACEMIC is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Pantothenic acid (vitamin B5) is a B vitamin and an essential nutrient. All animals need pantothenic acid in order to synthesize coenzyme A (CoA), which is essential for cellular energy production and for the synthesis and degradation of proteins, carbohydrates, and fats.
Pantothenic acid is the combination of pantoic acid and β-alanine. Its name comes from the Greek πάντοθεν pantothen, meaning "from everywhere", because pantothenic acid, at least in small amounts, is in almost all foods. Deficiency of pantothenic acid is very rare in humans. In dietary supplements and animal feed, the form commonly used is calcium pantothenate, because chemically it is more stable, and hence makes for longer product shelf-life, than sodium pantothenate and free pantothenic acid.
Compound: L-PANTOTHENIC ACID
SMILES: O=C(NCCC(=O)O)[C@@H](O)C(CO)(C)C
InChIKey: GHOKWGTUZJEAQD-SSDOTTSWSA-N
Synonyms: L-PANTOTHENIC ACID, D9B629W4Q4, 37138-77-5, RefChem:1088243, (-)-Pantothenic acid, S-Pantothenic acid, S-Pantothenic acid [WHO-DD], UNII-D9B629W4Q4, beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, (S)-, (S)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid, beta-Alanine, N-((2S)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, beta-Alanine, N-[(2S)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, Prestwick0_000472, Prestwick1_000472, Prestwick2_000472, Dexpanthenol Impurity 16, SCHEMBL21547, SPBio_002543, CHEMBL1741144, Rotenone;(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid, DB-007449
Theoretical properties:
molecular_formula: C9H17NO5
molecular_weight: 219.23 g/mol
exact_mass: 219.11067264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 15
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pantothenic acid (vitamin B5) is a B vitamin and an essential nutrient. All animals need pantothenic acid in order to synthesize coenzyme A (CoA), which is essential for cellular energy production and for the synthesis and degradation of proteins, carbohydrates, and fats.
Pantothenic acid is the combination of pantoic acid and β-alanine. Its name comes from the Greek πάντοθεν pantothen, meaning "from everywhere", because pantothenic acid, at least in small amounts, is in almost all foods. Deficiency of pantothenic acid is very rare in humans. In dietary supplements and animal feed, the form commonly used is calcium pantothenate, because chemically it is more stable, and hence makes for longer product shelf-life, than sodium pantothenate and free pantothenic acid.
SMILES: OC/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C
InChIKey: FPIPGXGPPPQFEQ-OVSJKPMPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A retinol in which all four exocyclic double bonds have <i>E</i>- (<i>trans</i>-) geometry.
chembl: RETINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: SCHEMBL29543856
SMILES: O[C@H]([C@@H](O)[C@H](O)CO)C(O)CO
InChIKey: FBPFZTCFMRRESA-NQAPHZHOSA-N
Synonyms: SCHEMBL29543856, CHEBI:181312, (3S,4S,5R)-hexane-1,2,3,4,5,6-hexol
Theoretical properties:
molecular_formula: C6H14O6
molecular_weight: 182.17 g/mol
exact_mass: 182.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (3S,4S,5R)-Hexane-1,2,3,4,5,6-hexol is a hexitol.