Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35273
Common Name:	Beta-estradiol
Systematic Name:	estra-1,3,5(10)-triene-3,17beta-diol
RefMet Name:	beta-Estradiol
Synonyms:	Beta-estradiol; 17beta-Estradiol; 17b-Oestradiol; 3,17b-Dihydroxyestra-1,3,5(10)-triene [PubChem Synonyms]
Exact Mass:	272.1776 (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:	C18H24O2
InChIKey:	VOXZDWNPVJITMN-ZBRFXRBCSA-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
SMILES:	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5757
LIPID MAPS ID:	LMST02010001
CHEBI ID:	16469
HMDB ID:	HMDB0000151
KEGG ID:	C00951
Chemspider ID:	5554
METLIN ID:	263
BMRB ID:	bmse000642
MetaCyc ID:	CPD-352
Plant Metabolite Hub(Pmhub):	MS000002747

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