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CHEBI:182106 - ((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)valine

ChEBI IDCHEBI:182106
ChEBI Name((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)valine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47NO8S
Net Charge0
Average Mass557.750
Monoisotopic Mass557.30224
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NC(CCS(=O)(=O)O)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C28H47NO8S/c1-16(4-7-24(32)29-22(26(33)34)10-13-38(35,36)37)19-5-6-20-25-21(9-12-28(19,20)3)27(2)11-8-18(30)14-17(27)15-23(25)31/h16-23,25,30-31H,4-15H2,1-3H3,(H,29,32)(H,33,34)(H,35,36,37)/t16-,17+,18-,19-,20+,21+,22?,23-,25+,27+,28-/m1/s1
InChIKeyYKGWNUNKCNTZLA-CFPJYPACSA-N
ChEBI Ontology
Outgoing Relation(s)
((4R)-4-((3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)valine (CHEBI:182106) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
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]-4-sulobutanoic acid