RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135755
RefMet name17alpha-Ethinyl estradiol
Systematic name17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol
SynonymsPubChem Synonyms
Sum CompositionST 20:5;O2 View other entries in RefMet with this sum composition
Exact mass296.177630 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC20H24O2View other entries in RefMet with this formula
Molecular descriptors
Molfile35294 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-
,17-,18+,19+,20+/m1/s1
InChIKeyBFPYWIDHMRZLRN-SLHNCBLASA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC#C[C@@]1(CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC18 Steroids
Distribution of 17alpha-Ethinyl estradiol in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 17alpha-Ethinyl estradiol
External Links
Pubchem CID5991
LIPID MAPSLMST02010036
ChEBI ID4903
KEGG IDC07534
HMDB IDHMDB0001926
Chemspider ID5770
Spectral data for 17alpha-Ethinyl estradiol standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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