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CHEBI:181122 - N-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine

ChEBI IDCHEBI:181122
ChEBI NameN-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H45NO4
Net Charge0
Average Mass447.660
Monoisotopic Mass447.33486
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[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/C27H45NO4/c1-17(5-10-24(30)28(4)16-25(31)32)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,2)23(20)12-14-27(21,22)3/h17-23,29H,5-16H2,1-4H3,(H,31,32)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1
InChIKeyPPDYNVKBDBQLEM-RMXYKXGFSA-N
ChEBI Ontology
Outgoing Relation(s)
N-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-N-methylglycine (CHEBI:181122) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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
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