Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36950
Common Name:	Estradiol-17beta 3-sulfate
Systematic Name:	estra-1,3,5(10)-triene-3,17beta-diol 3-sulfate
RefMet Name:	Estradiol-17beta 3-sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	352.1344 (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:	C18H24O5S
InChIKey:	QZIGLSSUDXBTLJ-ZBRFXRBCSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Sulfates [ST0502]
SMILES:	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)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:	66416
LIPID MAPS ID:	LMST05020005
CHEBI ID:	4866
HMDB ID:	HMDB0004448
KEGG ID:	C08357
Plant Metabolite Hub(Pmhub):	MS000019854

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	314.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	83.83 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	4.62
Molar Refractivity:	89.66
Fraction sp3 Carbons:	0.67
sp3 Carbons:	12

Human Pathway links:

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