Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73624
Common Name:	4-Methoxyestrone
Systematic Name:	3-hydroxy-4-methoxy-estra-1,3,5(10)-trien-17-one
RefMet Name:	4-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:	PUEXVLNGOBYUEW-BFDPJXHCSA-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]1CCC2=O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	194066
LIPID MAPS ID:	LMST02010057
CHEBI ID:	136972
HMDB ID:	HMDB0060088
EPA CompTox DB:	DTXCID70842050

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