Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38848
Common Name:	Dopamine 3-O-sulfate
Systematic Name:	[5-(2-aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid
RefMet Name:	Dopamine 3-O-sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	233.0358 (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:	C8H11NO5S
InChIKey:	NZKRYJGNYPYXJZ-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic sulfuric acids and derivatives [C0000403]
ClassyFire subclass:	Arylsulfates [C0004258]
ClassyFire direct parent:	Phenylsulfates [C0002626]
SMILES:	NCCc1cc(OS(O)(=O)=O)c(O)cc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	122136
CHEBI ID:	37946
HMDB ID:	HMDB0006275
KEGG ID:	C13690
Chemspider ID:	108936
MetaCyc ID:	CPD-7649
EPA CompTox DB:	DTXCID70121812
Plant Metabolite Hub(Pmhub):	MS000023302
PhytoHub ID:	PHUB001951

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	189.24 Å3 molecule-1
Toplogical Polar Sufrace Area:	109.85 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	1.61
Molar Refractivity:	53.44
Fraction sp3 Carbons:	0.25
sp3 Carbons:	2

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