16α-Hydroxyestrone

enlarge

Systematic / IUPAC Name: (16α)-3,16-Dihydroxyestra-1(10),2,4-trien-17-one

ID: Reference283

Other Names: 3,16α-Dihydroxy-1,3,5(10)-estratrien-17-one;
3,16α-Dihydroxyestra-1,3,5(10)-trien-17-one;
Estrone, 16α-hydroxy-;
Estra-1,3,5(10)-trien-17-one, 3,16-dihydroxy-, (16α)-;
Estra-1,3,5(10)-triene-3,16α-diol-17-one

Formula: C18H22O3

Class: Endogenous Metabolites

Spectral Data

16α-Hydroxyestrone mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 2
No. of Spectra 370
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 12/8/2014 1:02:21 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
InChI Key WPOCIZJTELRQMF-QFXBJFAPSA-N
Canonical SMILES O=C4C3(CCC2c1ccc(O)cc1CCC2C3CC4O)C
CAS 566767
Splash
Other Names 3,16α-Dihydroxy-1,3,5(10)-estratrien-17-one;
3,16α-Dihydroxyestra-1,3,5(10)-trien-17-one;
Estrone, 16α-hydroxy-;
Estra-1,3,5(10)-trien-17-one, 3,16-dihydroxy-, (16α)-;
Estra-1,3,5(10)-triene-3,16α-diol-17-one

In Other Databases

ChEMBL CHEMBL1233720
PubChem 115116
ChEBI CHEBI:776
ChemIDPlus 000566767
HMDb HMDB00335
KEGG C05300
ChemSpider 103012