Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35299
Common Name:	16alpha-hydroxyestrone
Systematic Name:	3,16alpha-dihydroxy-1,3,5(10)-estratrien-17-one
RefMet Name:	16alpha-Hydroxyestrone
Synonyms:	1.16a-Hydroxyestrone [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:	WPOCIZJTELRQMF-QFXBJFAPSA-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]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C2=O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	115116
LIPID MAPS ID:	LMST02010041
CHEBI ID:	776
HMDB ID:	HMDB0000335
KEGG ID:	C05300
Chemspider ID:	103012
METLIN ID:	2580
NP-MRD ID(NMR):	NP0000285
Plant Metabolite Hub(Pmhub):	MS000000253

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