Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35301
Common Name:	Estrone 3-sulfate
Systematic Name:	17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate
RefMet Name:	Estrone 3-sulfate
Synonyms:	3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate; Estrone 3-sulfate; estrone 3-sulfate; estrone hydrogen sulfate; estrone sulfate; estrone sulphate [PubChem Synonyms]
Exact Mass:	350.1188 (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:	C18H22O5S
InChIKey:	JKKFKPJIXZFSSB-CBZIJGRNSA-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]1CCC2=O)OS(=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:	3001028
LIPID MAPS ID:	LMST02010043
CHEBI ID:	17474
HMDB ID:	HMDB0001425
KEGG ID:	C02538
Chemspider ID:	2272513
METLIN ID:	3556
MetaCyc ID:	ESTRONE-SULFATE
Plant Metabolite Hub(Pmhub):	MS000001014

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	311.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.67 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	4.54
Molar Refractivity:	88.15
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