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CHEBI:181248 - Cysteine conjugated cholic acid

ChEBI IDCHEBI:181248
ChEBI NameCysteine conjugated cholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO6S
Net Charge0
Average Mass511.725
Monoisotopic Mass511.29676
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NC(CS)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H45NO6S/c1-14(4-7-23(32)28-20(13-35)25(33)34)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(29)10-15(26)11-21(24)30/h14-22,24,29-31,35H,4-13H2,1-3H3,(H,28,32)(H,33,34)/t14-,15+,16-,17-,18+,19+,20?,21-,22+,24+,26+,27-/m1/s1
InChIKeyOYWYHAQWNNRFLI-FXNHETLCSA-N
ChEBI Ontology
Outgoing Relation(s)
Cysteine conjugated cholic acid (CHEBI:181248) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
3-sulanyl-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]propanoic acid