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CHEBI:181954 - Glycolithocholic acid ethyl ester

ChEBI IDCHEBI:181954
ChEBI NameGlycolithocholic acid ethyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47NO4
Net Charge0
Average Mass461.687
Monoisotopic Mass461.35051
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)NCC(=O)OCC)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C28H47NO4/c1-5-33-26(32)17-29-25(31)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,3)24(21)13-15-28(22,23)4/h18-24,30H,5-17H2,1-4H3,(H,29,31)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
InChIKeyJRXQPFBKHYDFPV-CUYCEIPOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) serum (BTO:0001239) MetaboLights (MTBLS3487) Strain: C57BL [EFO:0005181]
ChEBI Ontology
Outgoing Relation(s)
Glycolithocholic acid ethyl ester (CHEBI:181954) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
ethyl 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]amino]acetate
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