Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35293
Common Name:	2-Methoxyestradiol-17beta
Systematic Name:	2-methoxy-estra-1,3,5(10)-triene-3,17beta-diol
RefMet Name:	2-Methoxyestradiol-17beta
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.1882 (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:	C19H26O3
InChIKey:	CQOQDQWUFQDJMK-SSTWWWIQSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C18 steroids (estrogens) and derivatives [ST0201]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O)[C@@H]1CC[C@@H]2O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	66414
LIPID MAPS ID:	LMST02010035
CHEBI ID:	28955
HMDB ID:	HMDB0000405
KEGG ID:	C05302
Chemspider ID:	59788
METLIN ID:	5394
Plant Metabolite Hub(Pmhub):	MS000000143

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