Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	36953
Common Name:	Dehydroepiandrosterone sulfate
Systematic Name:	3beta-Hydroxyandrost-5-en-17-one 3-sulfate
RefMet Name:	Dehydroepiandrosterone sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	368.1657 (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:	C19H28O5S
InChIKey:	CZWCKYRVOZZJNM-USOAJAOKSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Steroid conjugates [ST05]
LIPID MAPS subclass:	Sulfates [ST0502]
MoNA MS spectra:	View MS spectra
SMILES:	C[C@]12CC[C@@H](CC1=CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]21)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:	12594
LIPID MAPS ID:	LMST05020010
CHEBI ID:	16814
HMDB ID:	HMDB0001032
KEGG ID:	C04555
Chemspider ID:	12074
METLIN ID:	5957
MetaCyc ID:	BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT
Plant Metabolite Hub(Pmhub):	MS000008516

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	345.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.67 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	5
logP:	5.24
Molar Refractivity:	93.55
Fraction sp3 Carbons:	0.84
sp3 Carbons:	16

Human Pathway links:

HMDB and KEGG 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