Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41436
Common Name:	p-Cresol sulfate
Systematic Name:	(4-methylphenyl)oxidanesulfonic acid
RefMet Name:	p-Cresol sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	188.0143 (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:	C7H8O4S
InChIKey:	WGNAKZGUSRVWRH-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1ccc(cc1)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4615423
CHEBI ID:	82914
HMDB ID:	HMDB0011635
Chemspider ID:	3806481
NP-MRD ID(NMR):	NP0001479
EPA CompTox DB:	DTXCID30825627
Plant Metabolite Hub(Pmhub):	MS000009808

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	152.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.60 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	4
logP:	2.43
Molar Refractivity:	43.26
Fraction sp3 Carbons:	0.14
sp3 Carbons:	1

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