JAZL/ChemGist-CHON huggingface dataset:
Compound: GLYCEROL PHENYLBUTYRATE
SMILES: O=C(OC(COC(=O)CCCc1ccccc1)COC(=O)CCCc2ccccc2)CCCc3ccccc3
InChIKey: ZSDBFLMJVAGKOU-UHFFFAOYSA-N
Synonyms: GLYCEROL PHENYLBUTYRATE, 611168-24-2, Ravicti, HPN-100, GT4P, HPN100, ZH6F1VCV7B, Glyceryl tri-(4-phenylbutyrate), fenilbutirato de glicerol, phenylbutyrate de glycerol, DTXSID40210005, 1,3-bis[(4-phenylbutanoyl)oxy]propan-2-yl 4-phenylbutanoate, 1,3-bis((4-phenylbutanoyl)oxy)propan-2-yl 4-phenylbutanoate, glyceroli phenylbutyras, RefChem:55276, A16AX09, DTXCID00132496, 801-790-7, Glycerolphenylbutyrate, Propane-1,2,3-triyl tris(4-phenylbutanoate), glycerol-phenylbutyrate, 2,3-bis(4-phenylbutanoyloxy)propyl 4-phenylbutanoate, TRI(4-PHENYLBUTYRYL)GLYCEROL, Benzenebutanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester, UNII-ZH6F1VCV7B, Tris(4-phenylbutyryl)glycerol, Glyceryl Tri-4-Phenylbutyrate, Glycerol phenylbutyrate [USAN], HPN 100, Benzenebutanoic Acid 1,1',1''-(1,2,3-Propanetriyl) Ester; Benzenebutanoic Acid 1,2,3-Propanetriyl Ester; Glycerol Phenylbutyrate; HPN 100, Glycerol phenylbutyrate [USAN:INN], Ravicti (TN), Tri(4-phenylbutyryl) Glycerol, orb1308269, CHEMBL2105745, SCHEMBL10102804, HY-B2087R, CHEBI:134745, Glycerol phenylbutyrate (Standard), HMS5087F05, C33H38O6, HY-B2087, Glycerol phenylbutyrate (JAN/USAN), GLYCEROL PHENYLBUTYRATE [MI], HPN-100(Glycerol phenylbutyrate)?, ARD193993, EBC-27283, EX-A14310, GLYCEROL PHENYLBUTYRATE [INN], MFCD28016960, s6981, AKOS030238862, GLYCERYL TRI(4-PHENYLBUTYRATE), AT33615, DB08909, GLYCEROL PHENYLBUTYRATE [VANDF], GLYCEROL PHENYLBUTYRATE [WHO-DD], GLYCERYL TRI (4-PHENYLBUTYRATE), MS-29816, CS-0017499, GLYCEROL PHENYLBUTYRATE [ORANGE BOOK], NS00072301, D10127, EN300-20129004, Q15322709, BENZENEBUTANOIC ACID, 1,2,3-PROPANETRIYL ESTER
Theoretical properties:
molecular_formula: C33H38O6
molecular_weight: 530.6 g/mol
exact_mass: 530.26683893 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 20
heavy_atom_count: 39
topological_polar_surface_area: 78.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Insoluble
Descriptions:
pubchem: Glycerol phenylbutyrate is a triglyceride.
chembl: GLYCEROL PHENYLBUTYRATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Glycerol phenylbutyrate, sold under the brand name  Ravicti, is a nitrogen-binding agent medication used for chronic management of certain urea cycle disorders. The medication reduces the harmful buildup of ammonia in the body.  It functions as a prodrug  of phenylbutyric acid, which conjugates with glutamine  to form phenylacetylglutamine, facilitating ammonia excretion via the kidneys
It was developed by Hyperion Therapeutics based on the existing medication sodium phenylbutyrate, and received FDA approval in February 2013.
Compound: 79558-09-1
SMILES: O=C(O)COc1ccc(OCCCOc2c(c(O)c(C(=O)C)cc2)CCC)cc1
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Synonyms: 79558-09-1, L-165041, L-165,041, 2-(4-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid, L165041, 7RV682Z3FQ, 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid, RefChem:402060, C22H26O7, 2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-propoxy)phenoxy)acetic acid, {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid, Aceticacid, 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]-, CHEMBL153057, DTXSID6040745, 4-(3-(2-propyl-3-hydroxy-4-acetyl)phenoxy)propyloxyphenoxy acetic acid, 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy-acetic acid, Acetic acid, 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]-, SR-01000075922, L 165041, 4-[3-(2-Propyl-3-hydroxy-4-acetyl)phenoxy]propyloxyphenoxy-acetic acid, MFCD04974501, NCGC00015599-01, Lopac-L-2167, 4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxyacetic acid, UNII-7RV682Z3FQ, Lopac0_000617, MLS002172459, GTPL2691, orb1300017, SCHEMBL2067483, DTXCID4020745, SCHEMBL29369990, CHEBI:94812, GLXC-05005, HMS2234I08, HMS3261L16, HMS3369O13, HMS3750G17, EX-A3586, Tox21_302413, Tox21_500617, BDBM50085041, 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]-acetic acid, AKOS016004395, CCG-204706, CS-0826, DB08078, LP00617, SDCCGSBI-0050599.P002, NCGC00015599-02, NCGC00015599-03, NCGC00015599-04, NCGC00015599-05, NCGC00015599-11, NCGC00093991-01, NCGC00093991-02, NCGC00093991-03, NCGC00255669-01, NCGC00261302-01, AC-32622, HY-20019, SMR001254092, CAS-79558-09-1, EU-0100617, NS00069037, F95464, L 2167, L-165,041, >=98% (HPLC), powder, SR-01000075922-1, SR-01000075922-4, BRD-K98372770-001-08-2, L-165041?, Q15708302, L-165,041 - CAS 79558-09-1, 2-[4-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propoxy]phenoxy]acetic acid, {4-[3-(4-Acetyl-3-hydroxy-2-propyl-phenoxy)-propoxy]-phenoxy}-acetic acid(L-165041), L-1q5041; 2-[4-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic Acid;, 242149-08-2, L41
Theoretical properties:
molecular_formula: C22H26O7
molecular_weight: 402.4 g/mol
exact_mass: 402.16785316 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 12
heavy_atom_count: 29
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid is an aromatic ketone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: This is a list of common chemical compounds with chemical formulae and CAS numbers, indexed by formula. This complements alternative listing at list of inorganic compounds.
Compound: 1445583-48-1
SMILES: O=C(NC(C(=O)N)C(C)(C)C)c1c2c(cccc2)n(c1)CCCCC
InChIKey: IXUYMXAKKYWKRG-UHFFFAOYSA-N
Synonyms: 1445583-48-1, N-[1-(Aminocarbonyl)-2,2-dimethylpropyl]-1-pentyl-1H-indole-3-carboxamide, DTXSID801009996, N-(1-(Aminocarbonyl)-2,2-dimethylpropyl)-1-pentyl-1H-indole-3-carboxamide, RefChem:1090771, DTXCID101436419, ADBICA, ADB-PICA, N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indole-3-carboxamide, UNII-Q71G788A6H, Q71G788A6H, N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentylindole-3-carboxamide, (+/-)-adbica, J3.293.457I, SCHEMBL17613435, ADBICA, (+/-)-, MFCD29039514, N-(1-TERT-BUTYL-2-AMINO-2-OXOETHYL)-1-PENTYL-1H-INDOLE-3-CARBOXAMIDE, NS00017409, Q15708301, N-(1-carbamoyl-2,2-dimethyl-propyl)-1-pentyl-indole-3-carboxamide, 1H-INDOLE-3-CARBOXAMIDE, N-(1-(AMINOCARBONYL)-2,2-DIMETHYLPROPYL)-1-PENTYL-
Theoretical properties:
molecular_formula: C20H29N3O2
molecular_weight: 343.5 g/mol
exact_mass: 343.22597718 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 25
topological_polar_surface_area: 77.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: ADBICA (also known as ADB-PICA) is a designer drug identified in synthetic cannabis blends in Japan in 2013. ADBICA had not previously been reported in the scientific literature prior to its sale as a component of synthetic cannabis blends. ADBICA features a carboxamide group at the 3-indole position, like SDB-001 and STS-135. The stereochemistry of the tert-butyl side-chain in the product is unresolved, though in a large series of indazole derivatives structurally similar to ADBICA that are disclosed in Pfizer patent WO 2009/106980, activity resides exclusively in the (S) enantiomers. ADBICA is a potent agonist of the CB1 receptor and CB2 receptor with an EC50 value of 0.69 nM and 1.8 nM respectively.
Compound: Knipholone
SMILES: O=C1c2c(C(=O)c3c1c(O)ccc3)c(-c4c(O)c(c(OC)cc4O)C(=O)C)c(C)cc2O
InChIKey: DUENHQWYLVQDQK-UHFFFAOYSA-N
Synonyms: Knipholone, 94450-08-5, 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione, 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,6-dihydroxy-2-methylanthracene-9,10-dione, CHEBI:6141, CHEMBL514883, SCHEMBL16226780, DTXSID10331938, AI-899/21033027, Q15426245, 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthra-9,10-quinone
Theoretical properties:
molecular_formula: C24H18O8
molecular_weight: 434.4 g/mol
exact_mass: 434.10016753 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 32
topological_polar_surface_area: 141 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Knipholone is an anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 6, a methyl group at position 2 and a 3-acetyl-2,6-dihydroxy-4-methoxyphenyl group at position 1. It exhibits antioxidant, cytotoxic and antiplasmodial activities. It has a role as an antioxidant, a metabolite, an antineoplastic agent, a leukotriene antagonist and an antiplasmodial drug. It is a polyphenol, a member of resorcinols, a dihydroxyanthraquinone, a member of methoxybenzenes, a methyl ketone and an aromatic ketone.
chebi: An anthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 4 and 6, a methyl group at position 2 and a 3-acetyl-2,6-dihydroxy-4-methoxyphenyl group at position 1. It exhibits antioxidant, cytotoxic and antiplasmodial activities.
chembl: KNIPHOLONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Knipholone is a chemical compound found in the roots of Kniphofia foliosa of the family Asphodelaceae.
Compound: Mallotochromene
SMILES: O=C(c1c2OC(C=Cc2c(O)c(c1O)Cc3c(OC)c(c(O)c(c3O)C(=O)C)C)(C)C)C
InChIKey: DIXWVWLWNGDQEC-UHFFFAOYSA-N
Synonyms: Mallotochromene, 98569-62-1, 8-Acetyl-5,7-dihydroxy-6-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-2,2-dimethylchromene, 8Q7ZTX539B, DTXSID60243719, 1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone, Ethanone, 1-(3-((8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl)-, 1-(3-((8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone, Ethanone, 1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]-, RefChem:155426, DTXCID40166210, CHEMBL521361, AC1L2R8I, AC1Q5D3U, UNII-8Q7ZTX539B, CHEBI:6656, SCHEMBL30616016, C09013, Q15426205, 1-(3-((8-ACETYL-5,7-DIHYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL)METHYL)-2,6-DIHYDROXY-4-METHOXY-5-METHYLPHENYL)ETHANONE, 1-{3-[(8-Acetyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl}ethan-1-one, 1-{6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}ethan-1-one
Theoretical properties:
molecular_formula: C24H26O8
molecular_weight: 442.5 g/mol
exact_mass: 442.16276778 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 32
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mallotochromene is a 1-benzopyran.
chembl: MALLOTOCHROMENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mallotochromene is a phloroglucinol derivative found in the pericarp of the fruits of Mallotus japonicus.
Compound: monomorine i
SMILES: N12[C@H](CCC[C@H]1CC[C@H]2CCCC)C
InChIKey: HFUFMWLNHRIKMV-XQQFMLRXSA-N
Synonyms: monomorine i, (+)-Monomorine I, Pharaoh ant trail pheromone, Monomorine I, (+)-, 8EBV7G2L35, DTXSID50968121, RefChem:926095, DTXCID201395709, (+)-monomorine, 53447-44-2, UNII-8EBV7G2L35, (3R,5S,8aS)-3-butyl-5-methyloctahydroindolizine, (3R,5S,8AS)-3-BUTYLOCTAHYDRO-5-METHYLINDOLIZINE, 5Z,9Z-195B, (3R,5S,9S)-3-BUTYL-5-METHYLINDOLIZIDINE, Q15425818, Indolizine, 3-butyloctahydro-5-methyl-, (3R,5S,8aS)-, INDOLIZINE, 3-BUTYLOCTAHYDRO-5-METHYL-, (3R-(3.ALPHA.,5.ALPHA.,8A.BETA.))-
Theoretical properties:
molecular_formula: C13H25N
molecular_weight: 195.34 g/mol
exact_mass: 195.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Monomorine I is a bicyclic amine that is the trail pheromone of Monomorium pharaonis. Its structure was first elucidated 1973. Synthetic monomorine might be used to lure ants to their doom.
SMILES: O=C1OC2C3OC(=O)c4c5c(OC6(C(C=C(C(OC2C(COC(c7c(-c8cc1c(Oc9c(O)c(O)c(O)cc9C(=O)O)c(O)c8O)c(O)c(O)c(O)c7)=O)OC3OC(=O)c%10cc(O)c(O)c(c%10)O)=O)C5C6(O)O)=O)O)c(O)c(c4)O
InChIKey: MHUSRCNMVJNSMD-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: homoisocitric acid
SMILES: O=C(O)C(O)C(C(=O)O)CCC(=O)O
InChIKey: OEJZZCGRGVFWHK-UHFFFAOYSA-N
Synonyms: homoisocitric acid, 3562-75-2, 1-Hydroxy-1,2,4-butanetricarboxylic acid, KY8XK8CT7R, CHEBI:29094, DTXSID80956995, RefChem:146741, DTXCID101384945, 1-hydroxybutane-1,2,4-tricarboxylic acid, 1,2,4-Butanetricarboxylic acid, 1-hydroxy, 3-carboxy-2-hydroxyadipic acid, SCHEMBL2928385, 1,2,4-Butanetricarboxylic acid, 1-hydroxy-, Q15410990
Theoretical properties:
molecular_formula: C7H10O7
molecular_weight: 206.15 g/mol
exact_mass: 206.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 14
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Homoisocitric acid is a tricarboxylic acid. It is a conjugate acid of a homoisocitrate(1-).
wikipedia: Homoisocitric acid, with the systematic name 1-hydroxy-1,2,4-butanetricarboxylic acid  is a positional isomer of homocitric acid, which is 2-hydroxy-1,2,4-butanetricarboxylic acid. The stereoisomer found in nature, the (1R,2S) form, is an intermediate in the α-aminoadipate pathway of lysine biosynthesis where it is produced by homocitrate synthase:

It is a substrate for homoaconitate hydratase.

The compound is also acted on by homoisocitrate dehydrogenase to give 2-oxoadipic acid:

Homoisocitrate is an anion, salt, or ester of homoisocitric acid.
Compound: 2-Isopropylmalic acid
SMILES: O=C(O)C(O)(C(C)C)CC(=O)O
InChIKey: BITYXLXUCSKTJS-UHFFFAOYSA-N
Synonyms: 2-Isopropylmalic acid, 2-hydroxy-2-propan-2-ylbutanedioic acid, 2-hydroxy-2-(propan-2-yl)butanedioic acid, 3-carboxy-3-hydroxyisocaproic acid, A7T9UY4KVU, CHEBI:28635, DTXSID70863129, RefChem:909977, DTXCID60811795, 630-924-5, 3237-44-3, 2-hydroxy-2-isopropylsuccinic acid, alpha-isopropylmalate, alpha-isopropylmalic acid, 2-Hydroxy-2-(1-methylethyl)butanedioic acid, 2-isopropylmalate, Malic acid, 2-isopropyl-, butanedioic acid, 2-hydroxy-2-(1-methylethyl), 3-hydroxy-4-methyl-3-carboxypentanoate, 3-carboxy-3-hydroxy-4-methylpentanoate, alpha-IPM, MFCD00075003, 2-HYDROXY-2-ISOPROPYLSUCCINICACID, UNII-A7T9UY4KVU, bmse000982, bmse001025, SCHEMBL59972, 2-Isopropylmalic acid, 98%, .ALPHA.-ISOPROPYLMALATE, orb1680010, orb3141446, MSK1778, HY-N9960, AKOS030570175, 2-hydroxy-2-isopropyl-butanedioic acid, SB84200, beta-hydroxy-beta-carboxy-isocaproic acid, AS-81339, DA-60136, 3-carboxy-3-hydroxy-4-methylpentanoic acid, CS-0226996, NS00014675, F83120, Butanedioic acid, 2-hydroxy-2-(1-methylethyl)-, Q15426256, CD7B7575-5C65-4347-9BAC-D899775FC34D
Theoretical properties:
molecular_formula: C7H12O5
molecular_weight: 176.17 g/mol
exact_mass: 176.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-isopropylmalic acid is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has a role as a metabolite. It is a dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a 2-isopropylmalate and a 2-isopropylmalate(2-).
chebi: A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group.
wikipedia: Isopropylmalic acid (isopropylmalate) is an intermediate in the biosynthesis of leucine. It is synthesized from oxoisovalerate by 2-isopropylmalate synthase and converted into isopropyl-3-oxosuccinate by 3-isopropylmalate dehydrogenase. Two isomers are important, the 2- and 3-isopropyl derivatives, and are interconverted by isopropylmalate dehydratase.
Compound: 16048-89-8
SMILES: O=C(O)C(O)C(C(=O)O)C(C)C
InChIKey: RNQHMTFBUSSBJQ-UHFFFAOYSA-N
Synonyms: 16048-89-8, 3-isopropylmalic acid, 2-hydroxy-3-(propan-2-yl)butanedioic acid, CHEBI:35114, DTXSID30274257, RefChem:502871, 3-IPMA, DTXCID60225737, 635-670-9, 29405QVM5W, 2-hydroxy-3-isopropylsuccinic acid, 2-hydroxy-3-propan-2-ylbutanedioic acid, Butanedioic acid, 2-hydroxy-3-(1-methylethyl)-, 3-carboxy-2-hydroxy-4-methylpentanoic acid, SCHEMBL259033, RAA04889, MFCD16875410, AKOS014315646, DB04279, PD059333, 3-Isopropylmalic acid, >=96.0% (GC), NS00014722, 2-Hydroxy-3-(1-methylethyl)-butanedioic acid, H40466, EN300-1722856
Theoretical properties:
molecular_formula: C7H12O5
molecular_weight: 176.17 g/mol
exact_mass: 176.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-isopropylmalic acid is a dicarboxylic fatty acid and a 2-hydroxydicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a 3-isopropylmalate(2-).
wikipedia: Isopropylmalic acid (isopropylmalate) is an intermediate in the biosynthesis of leucine. It is synthesized from oxoisovalerate by 2-isopropylmalate synthase and converted into isopropyl-3-oxosuccinate by 3-isopropylmalate dehydrogenase. Two isomers are important, the 2- and 3-isopropyl derivatives, and are interconverted by isopropylmalate dehydratase.
Compound: METHYL GALLATE
SMILES: O=C(OC)c1cc(O)c(O)c(c1)O
InChIKey: FBSFWRHWHYMIOG-UHFFFAOYSA-N
Synonyms: METHYL GALLATE, Methyl 3,4,5-trihydroxybenzoate, 99-24-1, Gallic acid methyl ester, Methylgallate, Benzoic acid, 3,4,5-trihydroxy-, methyl ester, Gallic acid, methyl ester, DTXSID3059189, 623D3XG80C, NSC-363001, CHEBI:145828, RefChem:42732, DTXCID8049098, 202-741-7, Gallicin, MFCD00002194, 3,4,5-Trihydroxybenzoic acid methyl ester, AI3-00861, CHEMBL65675, 3,4,5-Trihydroxy-benzoic acid methyl ester, NSC363001, CCRIS 5567, EINECS 202-741-7, NSC 363001, BRN 2113180, methyl galloate, UNII-623D3XG80C, methyl-3,4,5-trihydroxybenzoate, 4-methyl gallate, GALLINCIN, Gallic acid-methyl ester, Methyl gallate (Standard), cid_7428, SCHEMBL39513, 4-10-00-01998 (Beilstein Handbook Reference), MLS000574912, orb1303834, orb3140374, SCHEMBL28765856, HY-N2010R, HMS2210A23, HMS3346G16, HMS6019E06, HY-N2010, BBL010505, BDBM50187133, s3790, SBB064246, STL146151, AKOS000277450, GALLIC ACID METHYL ESTER [MI], CCG-266463, EBC-154024, FM40147, Methyl 3,4,5-trihydroxybenzoate, 98%, NCGC00247606-01, NCGC00247606-02, AC-11364, AC-34481, AS-14808, SMR000156263, SY011144, DB-057768, CS-0018330, G0017, NS00040545, ST50825211, EN300-393116, CS-008/03903045, F216644, Q15425833, Gallincin;NSC 363001;Methyl-3,4,5-trihydroxybenzoate, Z1255434713, 3,4,5-trihydroxybenzoic acid methyl ester (intermediate of bifendate), InChI=1/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H, M G
Theoretical properties:
molecular_formula: C8H8O5
molecular_weight: 184.15 g/mol
exact_mass: 184.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000178 [mmHg]
Descriptions:
pubchem: Methyl 3,4,5-trihydroxybenzoate is a gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has a role as an antioxidant, an anti-inflammatory agent and a plant metabolite.
chebi: A gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties.
chembl: GALLIC ACID METHYL ESTER is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl gallate is a phenolic compound. It is the methyl ester of gallic acid.
Compound: (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan
SMILES: O1c2c(c3OC(c4ccc(O)cc4)C(O)Cc3c(c2)O)C5c6c(O)cc(cc6OC1(c7ccc(O)cc7)C5O)O
InChIKey: LQRHGTVFFPMWCG-UHFFFAOYSA-N
Synonyms: (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan, 5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, SCHEMBL31186795, CHEBI:169420, Q15253773
Theoretical properties:
molecular_formula: C30H24O10
molecular_weight: 544.5 g/mol
exact_mass: 544.13694696 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 2
heavy_atom_count: 40
topological_polar_surface_area: 169 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan is a flavonoid oligomer.