Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35291
Common Name:	2-Hydroxyestrone
Systematic Name:	2,3-dihydroxy-estra-1,3,5(10)-trien-17-one
RefMet Name:	2-Hydroxyestrone
Synonyms:	[PubChem Synonyms]
Exact Mass:	286.1569 (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:	C18H22O3
InChIKey:	SWINWPBPEKHUOD-JPVZDGGYSA-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)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:	440623
LIPID MAPS ID:	LMST02010032
CHEBI ID:	1156
HMDB ID:	HMDB0000343
KEGG ID:	C05298
Chemspider ID:	389514
METLIN ID:	2579
NP-MRD ID(NMR):	NP0000987
EPA CompTox DB:	DTXCID50810752
Plant Metabolite Hub(Pmhub):	MS000018652

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