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CHEBI:62851 - 7,8-didehydro-17β-estradiol

ChEBI IDCHEBI:62851
ChEBI Name7,8-didehydro-17β-estradiol
Stars
ASCII Name7,8-didehydro-17beta-estradiol
DefinitionA 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17β-estradiol.
Last Modified28 July 2014
SubmitterSteve
DownloadsMolfile
FormulaC18H22O2
Net Charge0
Average Mass270.372
Monoisotopic Mass270.16198
SMILES[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])C1=CCc1cc(O)ccc12
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1
InChIKeyNLLMJANWPUQQTA-UBDQQSCGSA-N
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)
7,8-didehydro-17β-estradiol (CHEBI:62851) has functional parent androstane (CHEBI:35509)
7,8-didehydro-17β-estradiol (CHEBI:62851) has role metabolite (CHEBI:25212)
7,8-didehydro-17β-estradiol (CHEBI:62851) is a 17β-hydroxy steroid (CHEBI:35343)
7,8-didehydro-17β-estradiol (CHEBI:62851) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
estra-1(10),2,4,7-tetraene-3,17β-diol
Synonyms  Source
7-dehydro-17β-estradiolChEBI
beta-DihydroequilinChemIDplus
17beta-DihydroequilinChemIDplus
Estra-1,3,5(10),7-tetraene-3,17beta-diolChemIDplus
Manual XrefsDatabases
C14485KEGG COMPOUND
Registry NumbersSources
Reaxys:3034482Reaxys
CAS:3563-27-7ChemIDplus
CAS:3563-27-7KEGG COMPOUND
Citations