Molecular Identity
Glycochenodeoxycholic Acid
2-[[(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]pentanoyl]amino]acetic acid
PubChem CID: 12544
Glycochenodeoxycholic acid is a bile acid glycine conjugate having 3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl as the bile acid component. It has a role as a human metabolite. It is functionally related to a chenodeoxycholic acid. It is a conjugate acid of a glycochenodeoxycholate.
2D Structure
Properties
C26H43NO5
Molecular Formula
449.60
Molecular Weight
g/mol
449.3141
Exact Mass
Da
4.3
XLogP
Drug-like (Lipinski: < 5)
107
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
5
H-Bond Acceptors
727
Complexity
SMILES
Canonical SMILES
SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)CIsomeric SMILES
SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)CSynonyms(20)
GLYCOCHENODEOXYCHOLIC ACID640-79-9GlycochenodeoxycholateChenodeoxycholylglycineGCDCAChenodeoxyglycocholateChenodeoxyglycocholic acid451ZNJ667YDTXSID301020165CHEBI:362742-[[(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]pentanoyl]amino]acetic acidN-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-glycineGlycine, N-((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)-CHEBI:36252Chenodeoxycholate, Glycine
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Glycochenodeoxycholic Acid
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