CHEBI:181954 - Glycolithocholic acid ethyl ester

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Glycolithocholic acid ethyl ester
ChEBI ID CHEBI:181954
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H47NO4
Net Charge 0
Average Mass 461.687
Monoisotopic Mass 461.35051
InChI InChI=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
InChIKey JRXQPFBKHYDFPV-CUYCEIPOSA-N
SMILES O[C@H]1C[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCC(=O)NCC(OCC)=O)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in serum (BTO:0001239). of strain C57BL [EFO:0005181] See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xref Database
17346770 ChemSpider
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