Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42103
Common Name:	4-methoxy-17beta-estradiol
Systematic Name:	4-methoxy-estra-1,3,5(10)-triene-3beta-ol
RefMet Name:	4-Methoxyestradiol
Synonyms:	4-methoxy-estradiol; 4-methoxyestradiol [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:	BCWZIZLVBYHFES-PYEWSWHRSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C18 steroids (estrogens) and derivatives [ST0201]
SMILES:	C[C@]12CC[C@@H]3c4ccc(c(c4CC[C@H]3[C@@H]1CC[C@@H]2O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68578
LIPID MAPS ID:	LMST02010055
CHEBI ID:	136975
HMDB ID:	HMDB0012782
KEGG ID:	C05302
Chemspider ID:	23976543
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