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CHEBI:181250 - ((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)tyrosine

ChEBI IDCHEBI:181250
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)tyrosine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H49NO7
Net Charge0
Average Mass571.755
Monoisotopic Mass571.35090
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(Cc3ccc(O)cc3)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C33H49NO7/c1-18(4-11-29(39)34-26(31(40)41)14-19-5-7-21(35)8-6-19)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-22(36)15-20(32)16-27(30)37/h5-8,18,20,22-28,30,35-38H,4,9-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,22-,23-,24+,25+,26?,27-,28+,30+,32+,33-/m1/s1
InChIKeyUTTBUMIEHWNKLK-ISIQQCDBSA-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)tyrosine (CHEBI:181250) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
3-(4-hydroxyphenyl)-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