EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:87263 - estra-1,5(10)-diene-3,4,17-trione

ChEBI IDCHEBI:87263
ChEBI Nameestra-1,5(10)-diene-3,4,17-trione
Stars
DefinitionAn o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone.
Last Modified31 July 2015
SubmitterGareth Owen
DownloadsMolfile
FormulaC18H20O3
Net Charge0
Average Mass284.355
Monoisotopic Mass284.14124
SMILES[H][C@@]12CCC3=C(C=CC(=O)C3=O)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
InChIInChI=1S/C18H20O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
InChIKeyREMSDZFYMQQJFD-QDTBLXIISA-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-1,5(10)-diene-3,4,17-trione (CHEBI:87263) has role human metabolite (CHEBI:77746)
estra-1,5(10)-diene-3,4,17-trione (CHEBI:87263) is a 17-oxo steroid (CHEBI:19168)
estra-1,5(10)-diene-3,4,17-trione (CHEBI:87263) is a 3-oxo-Δ1 steroid (CHEBI:20156)
estra-1,5(10)-diene-3,4,17-trione (CHEBI:87263) is a orthoquinones (CHEBI:25622)
IUPAC Name 
estra-1,5(10)-diene-3,4,17-trione
Synonyms  Source
1,5(10)estradiene-3,14,17-trioneChemIDplus
3,4-estrone o-quinoneChEBI
estrone-3,4-quinoneChemIDplus
3,4-estrone quinoneChemIDplus
3,4-estrone ortho-quinoneChEBI
3,4-estrogen o-quinoneChEBI
Manual XrefsDatabases
HMDB0012942HMDB
Registry NumbersSources
Reaxys:7302284Reaxys
CAS:40551-34-6ChemIDplus
Citations