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CHEBI:42309 - equilin

ChEBI IDCHEBI:42309
ChEBI Nameequilin
Stars
Secondary ChEBI IDsCHEBI:34740, CHEBI:42304
Last Modified24 February 2016
DownloadsMolfile
FormulaC18H20O2
Net Charge0
Average Mass268.356
Monoisotopic Mass268.14633
SMILES[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])C1=CCc1cc(O)ccc12
InChIInChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
InChIKeyWKRLQDKEXYKHJB-HFTRVMKXSA-N
ChEBI Ontology
Outgoing Relation(s)
equilin (CHEBI:42309) has parent hydride estrane (CHEBI:23966)
equilin (CHEBI:42309) is a 17-oxo steroid (CHEBI:19168)
equilin (CHEBI:42309) is a 3-hydroxy steroid (CHEBI:36834)
Incoming Relation(s)
equilin sodium sulfate (CHEBI:32143) has functional parent equilin (CHEBI:42309)
IUPAC Name 
3-hydroxyestra-1,3,5(10),7-tetraen-17-one
Synonyms  Source
EquilinKEGG COMPOUND
EQUILINPDBeChem
1,3,5,7-Estratetraen-3-ol-17-oneNIST Chemistry WebBook
7-DehydroestroneChemIDplus
DihydroequileninChemIDplus
Manual XrefsDatabases
C14392KEGG COMPOUND
EQIPDBeChem
D04041KEGG DRUG
LMST02010026LIPID MAPS
DB02187DrugBank
LSM-2063LINCS
Registry NumbersSources
Beilstein:2624302Beilstein
CAS:474-86-2KEGG COMPOUND
CAS:474-86-2NIST Chemistry WebBook
CAS:474-86-2ChemIDplus