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CHEBI:181252 - ((4R)-4-((3R,5R,9S,10S,12R,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine

ChEBI IDCHEBI:181252
ChEBI Name((4R)-4-((3R,5R,9S,10S,12R,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H43NO5
Net Charge0
Average Mass449.632
Monoisotopic Mass449.31412
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)NCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22-,25+,26-/m1/s1
InChIKeyWVULKSPCQVQLCU-LAMMBKDISA-N
ChEBI Ontology
Outgoing Relation(s)
((4R)-4-((3R,5R,9S,10S,12R,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine (CHEBI:181252) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12R,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]amino]acetic acid
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