Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35287
Common Name:	2-hydroxyestradiol
Systematic Name:	estra-1,3,5(10)-triene-2,3,17beta-triol
RefMet Name:	2-Hydroxyestradiol
Synonyms:	[PubChem Synonyms]
Exact Mass:	288.1725 (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:	C18H24O3
InChIKey:	DILDHNKDVHLEQB-XSSYPUMDSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C18 steroids (estrogens) and derivatives [ST0201]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@]12CC[C@H]3[C@@H](CCc4cc(c(cc34)O)O)[C@@H]1CC[C@@H]2O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	247304
LIPID MAPS ID:	LMST02010027
CHEBI ID:	28744
HMDB ID:	HMDB0000338
KEGG ID:	C05301
Chemspider ID:	216475
METLIN ID:	5327
NP-MRD ID(NMR):	NP0000212
Plant Metabolite Hub(Pmhub):	MS000001091

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