RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0128361
RefMet nameEstradiol-17alpha
Systematic nameestra-1,3,5(10)-triene-3,17alpha-diol
SynonymsPubChem Synonyms
Sum CompositionST 18:3;O2 View other entries in RefMet with this sum composition
Exact mass272.177630 (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
FormulaC18H24O2View other entries in RefMet with this formula
Molecular descriptors
Molfile35289 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,
17-,18+/m1/s1
InChIKeyVOXZDWNPVJITMN-SFFUCWETSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@H]2O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC18 Steroids
Distribution of Estradiol-17alpha in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Estradiol-17alpha
External Links
Pubchem CID68570
LIPID MAPSLMST02010029
ChEBI ID17160
KEGG IDC02537
HMDB IDHMDB0000429
Chemspider ID61840
MetaCyc IDCPD-351
Spectral data for Estradiol-17alpha standards
NP-MRD ID(NMR)View NMR spectra
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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