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CHEBI:181900 - Valine conjugated cholic acid

ChEBI IDCHEBI:181900
ChEBI NameValine conjugated cholic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H49NO6
Net Charge0
Average Mass507.712
Monoisotopic Mass507.35599
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(C(=O)O)C(C)C)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C29H49NO6/c1-15(2)26(27(35)36)30-24(34)9-6-16(3)19-7-8-20-25-21(14-23(33)29(19,20)5)28(4)11-10-18(31)12-17(28)13-22(25)32/h15-23,25-26,31-33H,6-14H2,1-5H3,(H,30,34)(H,35,36)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26?,28+,29-/m1/s1
InChIKeyWVFDPCYTNIXGHI-YDGIAAFJSA-N
ChEBI Ontology
Outgoing Relation(s)
Valine conjugated cholic acid (CHEBI:181900) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
3-methyl-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]butanoic acid