Compound: glycodeoxycholic acid
SMILES: O=C(O)CNC(=O)CC[C@H]([C@@H]1[C@]2([C@@H](O)C[C@@H]3[C@@]4([C@@H](C[C@H](O)CC4)CC[C@H]3[C@@H]2CC1)C)C)C
InChIKey: WVULKSPCQVQLCU-BUXLTGKBSA-N
Synonyms: glycodeoxycholic acid, Glycodeoxycholate, Deoxycholylglycine, 360-65-6, Glycodesoxycholic acid, Deoxycholic acid glycine conjugate, GDCA, DS124M0828, CHEBI:27471, Acid, Glycodeoxycholic, Glycine, N-((3alpha,5beta,12alpha)-3,12-dihydroxy-24-oxocholan-24-yl)-, 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]pentanoyl]amino]acetic acid, N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)-glycine, CHEBI:82982, Deoxycholate, Glycine, 2-(((4R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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)pentanoyl)amino)acetic acid, 2-((4R)-4-((1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-14-yl)pentanamido)acetic acid, 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid, RefChem:143909, DTXCID701527032, DTXSID80957422, Deoxyglycocholic acid, Glycyldeoxycholic acid, MFCD00067133, CHEMBL258605, Glycodeoxycholate (Sodium), N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine, Glycine, N-(3.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oyl)-, Glykodesoxycholsaeure, Glykodesoxycholsaeure [German], UNII-DS124M0828, GLYCINE, N-((3.ALPHA.,5.BETA.,12.ALPHA.)-3,12-DIHYDROXY-24-OXOCHOLAN-24-YL)-, Glycine, N-[(3.alpha.,5.beta.,12.alpha.)-3,12-dihydroxy-24-oxocholan-24-yl]-, Glycine, N-[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]-, Glykodesoxycholsaure, glyco-deoxycholic acid, 5-beta-Cholan-24-oic acid, glycodeoxy-, Cholane, glycine deriv., Spectrum5_002013, bmse000644, GLYCODEOXYCHOLIC_ACID, SCHEMBL24841, 3alpha,12alpha-Dihydroxy-5beta-cholan-24-oylglycine, GTPL4714, Glycodeoxycholic Acid (Standard), MSK10382, BDBM50375587, LMST05030006, STL565143, AKOS025290392, EBC-605131, FG52392, HY-125731R, Glycodeoxycholic acid monohydrate (GDCA), 2-[(4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetic acid, SY120981, HY-125731, CS-0093438, NS00015129, C05464, F20550, Q5572601, BRD-K68144790-001-01-2, 3?,12?-Dihydroxy-5?-cholan-24-oic acid N-[carboxymethyl]amide, GLYCINE, N-(3-alpha,12-alpha-DIHYDROXY-5-beta-CHOLAN-24-YL)-, 3.ALPHA.,12.ALPHA.-DIHYDROXY-5.BETA.-CHOLANIC ACID-24-GLYCINE, 5.beta.-Cholan-24-amide, N-(carboxymethyl)-3.alpha.,12.alpha.-dihydroxy-, N-((3-alpha,5-beta,12-alpha)-3,12-Dihydroxy-24-oxocholan-24-yl)-glycine, 2-((R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)acetic acid
Theoretical properties:
molecular_formula: C26H43NO5
molecular_weight: 449.6 g/mol
exact_mass: 449.31412347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Glycodeoxycholic acid is a bile acid glycine conjugate of deoxycholic acid. It has a role as a human metabolite. It is functionally related to a deoxycholic acid. It is a conjugate acid of a glycodeoxycholate.
chebi: A bile acid glycine conjugate of deoxycholic acid.
chembl: GLYCODEOXYCHOLATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glycodeoxycholic acid is a bile acid derived from deoxycholic acid and glycine. Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
Serum concentration of glycodeoxycholic acid, a downstream microbial metabolite of cholic acid,  is strongly associated with an increased risk of proximal colorectal cancer among women.