glycoursodeoxycholic acid   Click here for help

GtoPdb Ligand ID: 4715

Abbreviated name: GUDCA
Synonyms: glycoursodeoxycholate
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 106.86
Molecular weight 449.31
XLogP 5.35
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC2(C(C1)CC(C1C2CCC2(C1CCC2C(CCC(=O)NCC(=O)O)C)C)O)C
Isomeric SMILES O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)O)C
InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChI Key GHCZAUBVMUEKKP-XROMFQGDSA-N
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Compound class Metabolite or derivative
IUPAC Name Click here for help
2-[[(4R)-4-[(3R,5S,7S,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
Synonyms Click here for help
glycoursodeoxycholate
Database Links Click here for help
CAS Registry No. 64480-66-6 (source: Scifinder)
ChEMBL Ligand CHEMBL409348
GtoPdb PubChem SID 178101426
PubChem CID 12310288
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