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CHEBI:62850 - 6,7-didehydro-17β-estradiol

ChEBI IDCHEBI:62850
ChEBI Name6,7-didehydro-17β-estradiol
Stars
ASCII Name6,7-didehydro-17beta-estradiol
DefinitionA 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17β-estradiol.
Last Modified28 July 2014
SubmitterSteve
DownloadsMolfile
FormulaC18H22O2
Net Charge0
Average Mass270.372
Monoisotopic Mass270.16198
SMILES[H][C@@]12C=Cc3cc(O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
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/h2-5,10,14-17,19-20H,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVVLCELUSWGWMSW-ZBRFXRBCSA-N
ChEBI Ontology
Outgoing Relation(s)
6,7-didehydro-17β-estradiol (CHEBI:62850) has parent hydride androstane (CHEBI:35509)
6,7-didehydro-17β-estradiol (CHEBI:62850) is a 17β-hydroxy steroid (CHEBI:35343)
6,7-didehydro-17β-estradiol (CHEBI:62850) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
estra-1(10),2,4,6-tetraene-3,17β-diol
Synonyms  Source
6-dehydro-17β-estradiolChEBI
6-DehydroestradiolKEGG COMPOUND
Estra-1,3,5(10),6-tetraen-3,17beta-diolKEGG COMPOUND
Estra-1,3,5(10),6-tetraene-3,17-diolChemIDplus
oestra-1(10),2,4,6-tetraene-3,17β-diolChEBI
Manual XrefsDatabases
C14590KEGG COMPOUND
Registry NumbersSources
Reaxys:3138222Reaxys
CAS:7291-41-0ChemIDplus
CAS:7291-41-0KEGG COMPOUND
Citations