CHEBI:177375 - Diendiol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Diendiol
ChEBI ID CHEBI:177375
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H30O3
Net Charge 0
Average Mass 330.468
Monoisotopic Mass 330.21949
InChI InChI=1S/C21H30O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h8,11,16-19,22,24H,3-7,9-10,12H2,1-2H3/b13-8-/t16-,17-,18-,19+,20-,21+/m0/s1
InChIKey SBMHTRUNPKWTLU-PKJGFKEFSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@](C1)(/C(/CC3)=C\CO)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]
Metabolite of Species Details
Vitis vinifera (NCBI:txid29760) Found in Wine (NCIT:C66822). See: MetaboLights Study
Roles Classification
Biological Role(s): androgen
A sex hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors.
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ChEBI Ontology
Outgoing Diendiol (CHEBI:177375) has role androgen (CHEBI:50113)
Diendiol (CHEBI:177375) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Manual Xref Database
4510604 ChemSpider
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Registry Number Type Source
3494-53-9 CAS Registry Number ChemIDplus