EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:190411 - Estriol-16-Glucuronide

ChEBI IDCHEBI:190411
ChEBI NameEstriol-16-Glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H32O9
Net Charge0
Average Mass464.511
Monoisotopic Mass464.20463
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC(OC1OC(C(=O)O)C(O)C(O)C1O)C2O
InChIInChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13?,14?,15?,16?,17?,18?,19?,20?,21?,23?,24-/m0/s1
InChIKeyFQYGGFDZJFIDPU-CBXPMNRHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) MetaboLights (MTBLS4522) Strain: C57BL/6J  [EFO:0000606]
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Estriol-16-Glucuronide (CHEBI:190411) is a steroid saponin (CHEBI:61655)
IUPAC Name 
6-[[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid