Compound: chenodeoxycholic acid
SMILES: O=C(O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4([C@H]3CC2)C)CC1)C)C
InChIKey: RUDATBOHQWOJDD-BSWAIDMHSA-N
Synonyms: chenodeoxycholic acid, Chenodiol, 474-25-9, Chenix, Cdca, Chenic acid, Chenodesoxycholic acid, Chendol, Gallodesoxycholic acid, Anthropodeoxycholic acid, Anthropodesoxycholic acid, Anthropododesoxycholic acid, Fluibil, Chenocol, Chenossil, Cholanorm, Xenbilox, 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid, Henohol, 3alpha,7alpha-Dihydroxy-5beta-cholanic acid, Chenique Acid, Acidum chenodeoxycholicum, CTEXLI, 7alpha-hydroxylithocholic acid, Chenocedon, 0GEI24LG0J, acido quenodeoxicolico, (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid, DTXSID2020260, acide chenodesoxycholique, NSC-657949, NSC-757798, DTXCID40260, CHEBI:16755, Acid, Chenic, Chenodal, Chenophalk, Combidol, Lithofalk, Acid, Chenique, (4R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoic acid, Chendol 125, Chendol 250, Acid, Chenodeoxycholic, acido chenodesossicolico, Acid, Gallodesoxycholic, RefChem:57540, Chenodeoxycholate, Sodium, chAnodAsoxycholique (acide), A05AA01, 207-481-8, Chenofalk, Chenodesoxycholsaeure, Chenodiol [USAN], Chenocholic acid, Acido chenodeoxicholico, Chenodesoxycholsaeure [German], Acide chenodeoxycholique, 7-alpha-Hydroxylithocholic acid, MFCD00064142, (3alpha,5beta,7alpha)-3,7-dihydroxycholan-24-oic acid, Acide chenodeoxycholique [INN-French], Acido chenodeoxicholico [INN-Spanish], Acidum chenodeoxycholicum [INN-Latin], 3-alpha,7-alpha-Dihydroxycholanic acid, 3-alpha,7-alpha-Dihydroxycholansaeure [German], 3-alpha,7-alpha-Dihydroxycholansaeure, Chenodeoxycholic acid [INN], 3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid, Chenodiol (USAN), 5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-, 3a,7a-dihydroxy-5b-cholan-24-oic acid, (3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid, Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-, Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)-, Chenodex, Chenodeoxycholicacid, (4R)-4-((1S,2S,7S,11S,5R,9R,10R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid, Chendeoxycholic Acid, CCRIS 2195, 24404-86-2, (3|A,5|A,7|A)-3,7-Dihydroxycholan-24-oic Acid, EINECS 207-481-8, UNII-0GEI24LG0J, NSC 657949, Chendal, Chenorm, Hekbilin, Kebilis, Chenodeoxycholic acid; 3a,7a-dihydroxy-5ss-cholan-24-oic acid, NSC657949, NCGC00016387-02, Ursodeoxycholic Acid EP Impurity A, CAS-474-25-9, JN3, chenodeoxycholic-acid, Cholan-24-oic acid, 3,7-dihydroxy-, (3a,5b,7a)-, (+)-chenodeoxycholate, CHENODIOL [MI], Prestwick0_000285, Prestwick1_000285, Prestwick2_000285, Prestwick3_000285, Spectrum5_002009, CHENIX (TN), Chenodeoxycholic acid CRS, CHENODIOL [VANDF], (+)-chenodeoxycholic acid, bmse000908, 7a-Hydroxy-desoxycholsaeure, EC 207-481-8, BIDD:PXR0056, SCHEMBL25055, BSPBio_000190, GTPL608, MLS002154253, 3a,7a-dihydroxy-5b-cholanate, SPBio_002409, BPBio1_000210, CHEMBL240597, Chenodeoxycholic acid, >=97%, orb3139782, CHENODIOL [ORANGE BOOK], 7.alpha.-Hydroxylithocholic acid, BDBM21674, Chenodeoxycholic Acid, Free Acid, 3a,7a-dihydroxy-5b-cholanic acid, HMS1568J12, HMS2095J12, HMS2234I22, HMS3712J12, Chenodeoxycholic acid (JP16/INN), Chenodeoxycholic acid (JP18/INN), CHENODEOXYCHOLIC ACID [JAN], MSK10387, Tox21_110412, Tox21_200491, US10208081, CDCA, (3beta,7beta,8xi,9xi,14xi,17alpha)-3,7-dihydroxycholan-24-oic acid, 3a,7a-dihydroxy-5b-cholan-24-oate, Cholan-24-oic acid, 3,7-dihydroxy-, (3.alpha.,5.beta.,7.alpha.)-, EBC-11080, HSCI1_000210, LMST04010032, SBB002935, CHENODEOXYCHOLIC ACID [MART.], AKOS024280614, CHENODEOXYCHOLIC ACID [WHO-DD], CCG-220285, CS-0834, DB06777, FC09675, 5beta-Cholanic acid-3alpha,7alpha-diol, SMP1_000064, 3.alpha.,7.alpha.-Dihydroxycholansaeure, 3a,7a-dihydroxy-5b,14a,17b-cholanate, NCGC00142400-03, NCGC00142400-04, NCGC00142400-08, NCGC00258045-01, (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid, (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid, 3.alpha.,7.alpha.-Dihydroxycholanic acid, AS-13636, HY-76847, SMR000857194, ST033520, SY075777, CHENODEOXYCHOLIC ACID [EP IMPURITY], CHENODEOXYCHOLIC ACID [EP MONOGRAPH], 3a,7a-dihydroxy-5b,14a,17b-cholanic acid, AB00513822, NS00069558, S1843, (3a,5b,7a)-3,7-dihydroxy-cholan-24-oate, 3alpha, 7alpha-dihydroxy-5beta-cholanoic acid, EN300-75328, 3alpha, 7alpha,-dihydroxy-5beta-cholanic acid, C-2900, C02528, D00163, (3a,5b,7a)-3,7-dihydroxy-cholan-24-oic acid, AB00513822-06, AB00513822_07, Chenodeoxycholic acid for peak identification CRS, Chenodeoxycholic acid for system suitability CRS, F218990, Q419028, 3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholanic acid, Dihydroxy-3.alpha.,7.alpha.(5.beta.)Cholanic acid, Leadiant (formerly Chenodeoxycholic acid sigma-tau), (3|_,5|_,7|_)-3,7-Dihydroxycholan-24-oic acid, 3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholanoic acid, BRD-K18135438-001-14-2, BRD-K18135438-001-16-7, URSODEOXYCHOLIC ACID IMPURITY A [EP IMPURITY], 0DBBBC66-0CFA-4DB9-97F4-5B1492756A02, Z1172235745, 3.alpha.,7.alpha.-Dihydroxy-5.beta.-cholan-24-oic acid, Ursodeoxycholic Acid EP Impurity A ; Chenodeoxycholic Acid, 5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.-dihydroxy-, (3alpha,5alpha,7beta,8alpha,17alpha)-3,7-dihydroxycholan-24-oic acid, 3,7-Dihydroxycholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.)- #, Chenodeoxycholic acid, 500 mug/mL in methanol, certified reference material, Chenodeoxycholic acid, European Pharmacopoeia (EP) Reference Standard, Cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha., 5-.beta., 7-.alpha.)-, Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI), CHOLAN-24-OIC ACID, 3,7-DIHYDROXY-, (3.ALPHA.,5.BETA.,7.ALPHA.), (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid, (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid, (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoicacid
Theoretical properties:
molecular_formula: C24H40O4
molecular_weight: 392.6 g/mol
exact_mass: 392.29265975 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 168-171
Descriptions:
pubchem: Chenodiol can cause developmental toxicity according to state or federal government labeling requirements.
chebi: A dihydroxy-5β-cholanic acid that is (5β)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively.
chembl: CHENODIOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Chenodeoxycholic acid (CDCA; also known as chenodesoxycholic acid, chenocholic acid and 3α,7α-dihydroxy-5β-cholan-24-oic acid) is a bile acid. Salts of this carboxylic acid are called chenodeoxycholates. Chenodeoxycholic acid is one of the main bile acids.  It was first isolated from the bile of the domestic goose, which gives it the "cheno" portion of its name (Greek: χήν = goose).