Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35275
Common Name:	Estrone
Systematic Name:	3-hydroxy-estra-1,3,5(10)-trien-17-one
RefMet Name:	Estrone
Synonyms:	[PubChem Synonyms]
Exact Mass:	270.1620 (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:	C18H22O2
InChIKey:	DNXHEGUUPJUMQT-CBZIJGRNSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroids [ST02]
LIPID MAPS subclass:	C18 steroids (estrogens) and derivatives [ST0201]
Massbank 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]1CCC2=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:	5870
LIPID MAPS ID:	LMST02010004
CHEBI ID:	17263
HMDB ID:	HMDB0000145
KEGG ID:	C00468
Chemspider ID:	5660
METLIN ID:	264
BMRB ID:	bmse000549
MetaCyc ID:	ESTRONE
NP-MRD ID(NMR):	NP0001273
EPA CompTox DB:	DTXCID10209143
Plant Metabolite Hub(Pmhub):	MS000000855

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	266.64 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	3.82
Molar Refractivity:	77.73
Fraction sp3 Carbons:	0.61
sp3 Carbons:	11

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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