EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:87262 - estra-1(10),4-diene-2,3,17-trione

ChEBI IDCHEBI:87262
ChEBI Nameestra-1(10),4-diene-2,3,17-trione
Stars
DefinitionAn o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone.
Last Modified31 July 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC18H20O3
Net Charge0
Average Mass284.355
Monoisotopic Mass284.14124
SMILES[H][C@@]12CCC3=CC(=O)C(=O)C=C3[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
InChIInChI=1S/C18H20O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
InChIKeyWFPLOQDPWXNOST-JPVZDGGYSA-N
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
estra-1(10),4-diene-2,3,17-trione (CHEBI:87262) has functional parent 2-hydroxyestrone (CHEBI:1156)
estra-1(10),4-diene-2,3,17-trione (CHEBI:87262) has role human metabolite (CHEBI:77746)
estra-1(10),4-diene-2,3,17-trione (CHEBI:87262) is a 17-oxo steroid (CHEBI:19168)
estra-1(10),4-diene-2,3,17-trione (CHEBI:87262) is a 3-oxo-Δ4 steroid (CHEBI:47909)
estra-1(10),4-diene-2,3,17-trione (CHEBI:87262) is a orthoquinones (CHEBI:25622)
IUPAC Name 
estra-1(10),4-diene-2,3,17-trione
Synonyms  Source
estrone-2,3-quinoneChemIDplus
2,3-estrone ortho-quinoneChemIDplus
2,3-estrogen o-quinoneChemIDplus
2,3-estrone o-quinoneChemIDplus
Manual XrefsDatabases
HMDB0012941HMDB
Registry NumbersSources
Reaxys:7538862Reaxys
CAS:40551-33-5ChemIDplus
Citations