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CHEBI:190405 - Chenodeoxycholic acid glycine conjugate

ChEBI IDCHEBI:190405
ChEBI NameChenodeoxycholic acid glycine conjugate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H43NO5
Net Charge0
Average Mass449.632
Monoisotopic Mass449.31412
SMILES[H][C@]12CC(O)C3C4CC[C@]([H])([C@H](C)CCC(=O)NCC(=O)O)[C@@]4(C)CCC3[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19?,20?,21?,24?,25+,26-/m1/s1
InChIKeyGHCZAUBVMUEKKP-PNNZQWTHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) MetaboLights (MTBLS4522) Strain: C57BL/6J  [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
Chenodeoxycholic acid glycine conjugate (CHEBI:190405) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,10S,13R,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]pentanoyl]amino]acetic acid