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CHEBI:36489 - 17β-estradiol 3-glucosiduronic acid

ChEBI IDCHEBI:36489
ChEBI Name17β-estradiol 3-glucosiduronic acid
Stars
ASCII Name17beta-estradiol 3-glucosiduronic acid
DefinitionA steroid glucosiduronic acid that consists of 17β-estradiol having a β-glucuronyl residue attached at position 3 via a glycosidic linkage.
Secondary ChEBI IDsCHEBI:4865, CHEBI:23964
Last Modified21 June 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC24H32O8
Net Charge0
Average Mass448.512
Monoisotopic Mass448.20972
SMILES[H][C@@]12CCc3cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKeyMUOHJTRCBBDUOW-QXYWQCSFSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
17β-estradiol 3-glucosiduronic acid (CHEBI:36489) has functional parent 17β-estradiol (CHEBI:16469)
17β-estradiol 3-glucosiduronic acid (CHEBI:36489) has role human metabolite (CHEBI:77746)
17β-estradiol 3-glucosiduronic acid (CHEBI:36489) has role mouse metabolite (CHEBI:75771)
17β-estradiol 3-glucosiduronic acid (CHEBI:36489) is a 17β-hydroxy steroid (CHEBI:35343)
17β-estradiol 3-glucosiduronic acid (CHEBI:36489) is a steroid glucosiduronic acid (CHEBI:26763)
17β-estradiol 3-glucosiduronic acid (CHEBI:36489) is a β-D-glucosiduronic acid (CHEBI:15341)
17β-estradiol 3-glucosiduronic acid (CHEBI:36489) is conjugate acid of 17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136641)
Incoming Relation(s)
17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136641) is conjugate base of 17β-estradiol 3-glucosiduronic acid (CHEBI:36489)
IUPAC Name 
17β-hydroxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms  Source
Estradiol-17beta 3-glucuronideKEGG COMPOUND
17beta-Estradiol 3-(beta-D-glucuronide)KEGG COMPOUND
Estradiol-3-glucuronideChemIDplus
17β-estradiol 3-glucuronideChEBI
Manual XrefsDatabases
C05503KEGG COMPOUND
LMST05010007LIPID MAPS
Registry NumbersSources
Beilstein:1302617Beilstein
Reaxys:5658104Reaxys
CAS:15270-30-1ChemIDplus
Citations