Compound: dehydrocholic acid
SMILES: O=C1[C@]2([C@H]([C@@H]3C(=O)C[C@H]4[C@@]([C@H]3C1)(CCC(C4)=O)C)CC[C@@H]2[C@@H](CCC(=O)O)C)C
InChIKey: OHXPGWPVLFPUSM-KLRNGDHRSA-N
Synonyms: dehydrocholic acid, 81-23-2, Decholin, Dilabil, Procholon, Ketocholanic acid, Triketocholanic acid, 3,7,12-Trioxocholanic acid, 3,7,12-Triketocholanic acid, 3,7,12-Trioxo-5beta-cholan-24-oic acid, 3,7,12-Triketo-5beta-cholanoic acid, 3,7,12-Trioxo-5beta-cholanic acid, NSC-8796, DTXSID2022888, NH5000009I, Cholan-24-oic acid, 3,7,12-trioxo-, (5beta)-, DTXCID402888, (5beta)-3,7,12-trioxocholan-24-oic acid, CHEBI:31459, CholanHMB, Cholan HMB, Dehydrocholate, Sodium, (4R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)pentanoate, RefChem:585634, 201-335-7, Dehystolin, Felacrinos, Oxycholin, Sanocholen, Bilostat, Cholagon, Dehychol, Didrocolo, Acolen, Erebile, Deidrocolico Vita, Bilidren, Cholimed, Chologon, Drenobyl, Novocolin, Dehycon, Didocol, Hykolex, Biochol, Dehycol, Ketochol, Khologon, Doxycholpotassium, Cholan DH, Cholic acid, dehydro-, Dee-Co, Acide dehydrocholique, Dehydrocholsaeure, Acido dehidrocolico, Hydrochol, (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid, MFCD00066410, Cholan-24-oic acid, 3,7,12-trioxo-, (5.beta.)-, MLS000069501, MLS001076501, (R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, SMR000058603, Cholepatin, Dehydrocholsaeure [German], Acido deidrocolico, Acido deidrocolico [DCIT], 4-((1S,2S,7S,11S,10R,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0<2, 7>.0<11,15>]heptadec-14-yl)pentanoic acid, Acido dehidrocolico [Spanish], Acide dehydrocholique [French], Acidum dehydrocholicum [Latin], Acidum dehydrocholicum, Acido dehidrocolico [INN-Spanish], Acide dehydrocholique [INN-French], Acidum dehydrocholicum [INN-Latin], NSC 8796, EINECS 201-335-7, BRN 3226734, 5beta-Cholanic acid, 3,7,12-trioxo-, Atrocholin, Dilahil, dehydocholic acid, 3,7,12-Trioxo-5-beta-cholan-24-oic acid, 81-23-2 (acid), UNII-NH5000009I, Dehydro-CA, dehydrocholate-acid, NCGC00095777-01, Decholin (TN), Cholan-24-oic acid, 3,7,12-trioxo-, (5b)-, Prestwick_498, Cholan-24-oic acid, 3,7,12-trioxo-, (5-beta)-, Dehydrocholic acid [USP:INN:BAN:JAN], Opera_ID_1391, Prestwick3_000123, 3,12-Trioxocholanic acid, 3,7,12-keto-DCA, 5beta-Cholan-24-oic acid, 3,7,12-trioxo-, 3,12-Triketocholanic acid, 5-beta-Cholan-24-oic acid, 3,7,12-trioxo-, SCHEMBL26391, BSPBio_000166, 4-10-00-03478 (Beilstein Handbook Reference), MLS001424181, Dehydrocholic acid (Standard), BPBio1_000184, CHEMBL514446, 3,7,12-keto-deoxycholic acid, DEHYDROCHOLIC ACID [MI], DEHYDROCHOLIC ACID [INN], DEHYDROCHOLIC ACID [JAN], HY-B1393R, NSC8796, DEHYDROCHOLIC ACID [VANDF], GLXC-08085, HMS2052A11, HMS2095I08, HMS2235J07, HMS3712I08, DEHYDROCHOLIC ACID [MART.], DEHYDROCHOLIC ACID [USP-RS], DEHYDROCHOLIC ACID [WHO-DD], HY-B1393, MSK15555, 3,7,12-Trioxo-24-cholanic acid, Purified dehydrocholic acid (JP18), Tox21_111519, LMST04010106, PDSP2_000076, s4562, 3,12-Trioxo-5.beta.-cholanic acid, Dehydrocholic acid (JP18/USP/INN), Dehydrocholic acid, >=99.0% (T), 3,12-Triketo-5.beta.-cholanic acid, AKOS024284359, Tox21_111519_1, 3,12-Triketo-5.beta.-cholanoic acid, 5.beta.-Cholanic acid,7,12-trioxo-, CCG-101103, CS-4902, DB11622, FD11044, NC00353, 3,7,12-Trioxo-5.beta.-cholanic acid, 3,7,12-Trioxocholan-24-oic acid #, 3,7,12-Triketo-5.beta.-cholanic acid, NCGC00024025-03, NCGC00024025-05, (4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid, 3,7,12-Triketo-5.beta.-cholanoic acid, BP-43196, DEHYDROCHOLIC ACID [USP MONOGRAPH], ST075165, SY057949, 5.beta.-Cholanic acid, 3,7,12-trioxo-, 3,12-Trioxo-5.beta.-cholan-24-oic acid, 5.beta.-Cholan-24-oic acid,7,12-trioxo-, D0042, NS00004676, 3,7,12-Trioxo-5.beta.-cholan-24-oic acid, D01693, D94651, 3,7,12-Tri-keto-5.beta.-Cholan-24-oic acid, 5.beta.-Cholan-24-oic acid, 3,7,12-trioxo-, EN300-7402612, Cholan-24-oic acid,7,12-trioxo-, (5.beta.)-, F844506, Q903387, SR-01000003022, SR-01000003022-3, BRD-K90976994-001-02-1, 3,7,12-Trioxo-5beta-cholanic acid 5beta-Cholanic acid-3,5,12-trione, Dehydrocholic acid, United States Pharmacopeia (USP) Reference Standard, (R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoicacid
Theoretical properties:
molecular_formula: C24H34O5
molecular_weight: 402.5 g/mol
exact_mass: 402.24062418 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 88.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 237-240
solubility: Insoluble
Descriptions:
pubchem: 3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is a 3-oxo-5beta-steroid, an oxo-5beta-cholanic acid, a 7-oxo steroid and a 12-oxo steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.
chebi: An oxo-5β-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton.
chembl: DEHYDROCHOLIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dehydrocholic acid is a synthetic bile acid, manufactured by the oxidation of cholic acid. It acts as a hydrocholeretic, increasing bile output to clear increased bile acid load.