Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35294
Common Name:	17alpha-Ethinyl estradiol
Systematic Name:	17alpha-ethinyl-estra-1,3,5(10)-triene-3,17beta-diol
RefMet Name:	17alpha-Ethinyl estradiol
Synonyms:	[PubChem Synonyms]
Exact Mass:	296.1776 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C20H24O2
InChIKey:	BFPYWIDHMRZLRN-SLHNCBLASA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C18 steroids (estrogens) and derivatives [ST0201]
Massbank MS spectra:	View MS spectra
SMILES:	C#C[C@@]1(CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5991
LIPID MAPS ID:	LMST02010036
CHEBI ID:	4903
HMDB ID:	HMDB0001926
KEGG ID:	C07534
Chemspider ID:	5770
METLIN ID:	6392
Plant Metabolite Hub(Pmhub):	MS000006292

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y