Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35292
Common Name:	2-Methoxyestrone
Systematic Name:	2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one
RefMet Name:	2-Methoxyestrone
Synonyms:	[PubChem Synonyms]
Exact Mass:	300.1725 (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:	C19H24O3
InChIKey:	WHEUWNKSCXYKBU-QPWUGHHJSA-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
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)OC)O)[C@@H]1CCC2=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440624
LIPID MAPS ID:	LMST02010033
CHEBI ID:	1189
HMDB ID:	HMDB0000010
KEGG ID:	C05299
Chemspider ID:	389515
METLIN ID:	2578
NP-MRD ID(NMR):	NP0000845
Plant Metabolite Hub(Pmhub):	MS000000144

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