Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36951
Common Name:	2-Methoxyestrone 3-sulfate
Systematic Name:	2-methoxy-3-hydroxy-estra-1,3,5(10)-trien-17-one 3-sulfate
RefMet Name:	2-Methoxyestrone 3-sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	380.1294 (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:	C19H24O6S
InChIKey:	SCVLBAOQZXPGMZ-XXZHDZSNSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Sulfates [ST0502]
SMILES:	C[C@]12CC[C@@H]3[C@@H](CCc4cc(c(cc34)OC)OS(=O)(=O)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:	441485
LIPID MAPS ID:	LMST05020006
CHEBI ID:	1191
KEGG ID:	C08358
Plant Metabolite Hub(Pmhub):	MS000019855

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