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CHEBI:182868 - N-((4R)-4-((3R,5S,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine

ChEBI IDCHEBI:182868
ChEBI NameN-((4R)-4-((3R,5S,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO5
Net Charge0
Average Mass463.659
Monoisotopic Mass463.32977
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)N(C)CC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C27H45NO5/c1-16(5-10-24(31)28(4)15-25(32)33)20-8-9-21-19-7-6-17-13-18(29)11-12-26(17,2)22(19)14-23(30)27(20,21)3/h16-23,29-30H,5-15H2,1-4H3,(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1
InChIKeyWYFHJKKXWBYZIM-IOJOMAJISA-N
ChEBI Ontology
Outgoing Relation(s)
N-((4R)-4-((3R,5S,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine (CHEBI:182868) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-methylamino]acetic acid