estra-1,3,5(10),7-tetraene-3,17alpha-diol (CHEBI:186959)

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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	estra-1,3,5(10),7-tetraene-3,17alpha-diol

ChEBI ID	CHEBI:186959

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C18H22O2

Net Charge

Average Mass

270.372

Monoisotopic Mass

270.16198

InChI

InChI=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

InChIKey

NLLMJANWPUQQTA-SPUZQDLCSA-N

SMILES

O[C@H]1[C@@]2([C@@](CC1)(C=3[C@](CC2)(C4=C(CC3)C=C(O)C=C4)[H])[H])C

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study

ChEBI Ontology
Outgoing	estra-1,3,5(10),7-tetraene-3,17alpha-diol (CHEBI:186959) is a 17-hydroxy steroid (CHEBI:36838)

IUPAC Name

(9S,13S,14S,17R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

Registry Number	Type	Source
651-55-8	CAS Registry Number	ChemIDplus