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CHEBI:181841 - ((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoyl)glycine

ChEBI IDCHEBI:181841
ChEBI Name((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoyl)glycine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H41NO6
Net Charge0
Average Mass463.615
Monoisotopic Mass463.29339
SMILES[H][C@@]12CC[C@]([H])([C@H](C)/C=C/C(=O)NCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])[C@H](O)[C@H](O)[C@@]21[H]
InChIInChI=1S/C26H41NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h4,7,14-19,22-24,28,32-33H,5-6,8-13H2,1-3H3,(H,27,29)(H,30,31)/b7-4+/t14-,15-,16-,17+,18+,19+,22+,23+,24-,25-,26-/m1/s1
InChIKeyXZDJHXFLHVJPMG-TUWKBOJTSA-N
ChEBI Ontology
Outgoing Relation(s)
((R)-4-((3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoyl)glycine (CHEBI:181841) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(E,4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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]pent-2-enoyl]amino]acetic acid