glycodeoxycholic acid   Click here for help

GtoPdb Ligand ID: 4714

Abbreviated name: GDCA
Synonyms: glycodeoxycholate
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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 4.93
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)NCC(=O)O)C)C)C
Isomeric SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)C
InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
InChI Key WVULKSPCQVQLCU-BUXLTGKBSA-N
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Compound class Metabolite or derivative
IUPAC Name Click here for help
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
Synonyms Click here for help
glycodeoxycholate
Database Links Click here for help
CAS Registry No. 360-65-6 (source: Scifinder)
ChEBI CHEBI:27471
ChEMBL Ligand CHEMBL258605
GtoPdb PubChem SID 178101425
PubChem CID 3035026
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Wikipedia Glycodeoxycholic_acid