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CHEBI:182884 - ((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine

ChEBI IDCHEBI:182884
ChEBI Name((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47NO5
Net Charge0
Average Mass477.686
Monoisotopic Mass477.34542
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)CC(C)(C)C(=O)NCC(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C28H47NO5/c1-16(14-26(2,3)25(34)29-15-23(32)33)19-6-7-20-24-21(9-11-28(19,20)5)27(4)10-8-18(30)12-17(27)13-22(24)31/h16-22,24,30-31H,6-15H2,1-5H3,(H,29,34)(H,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,27+,28-/m1/s1
InChIKeyHQPHGZUTNNVZLH-BOWXQMHNSA-N
ChEBI Ontology
Outgoing Relation(s)
((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,2-dimethylpentanoyl)glycine (CHEBI:182884) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7S,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]-2,2-dimethylpentanoyl]amino]acetic acid