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CHEBI:181795 - 5-Amino-5-oxo-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]pentanoic acid

ChEBI IDCHEBI:181795
ChEBI Name5-Amino-5-oxo-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]pentanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48N2O7
Net Charge0
Average Mass536.710
Monoisotopic Mass536.34615
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(CCC(N)=O)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C29H48N2O7/c1-15(4-9-25(36)31-21(27(37)38)7-8-24(30)35)18-5-6-19-26-20(14-23(34)29(18,19)3)28(2)11-10-17(32)12-16(28)13-22(26)33/h15-23,26,32-34H,4-14H2,1-3H3,(H2,30,35)(H,31,36)(H,37,38)/t15-,16+,17-,18-,19+,20+,21?,22-,23+,26+,28+,29-/m1/s1
InChIKeyCNGHUSPOYWEVTQ-JBMJCRLHSA-N
ChEBI Ontology
Outgoing Relation(s)
5-Amino-5-oxo-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]pentanoic acid (CHEBI:181795) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
5-amino-5-oxo-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]pentanoic acid