Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63371
Common Name:	3-(3-sulfooxyphenyl)propanoic acid
Systematic Name:	3-[3-(sulfooxy)phenyl]propanoic acid
RefMet Name:	3-(3-Sulfooxyphenyl)propanoic acid
Synonyms:	3-(3-hydroxyphenyl)propanoic acid sulfate; 3-(m-sulfooxyphenyl)propanoic acid; mhppa sulfate [PubChem Synonyms]
Exact Mass:	246.0198 (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:	C9H10O6S
InChIKey:	IQWLPDPKVFZEOK-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]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(CCC(=O)O)cc(c1)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	201.69 Å3 molecule-1
Toplogical Polar Sufrace Area:	100.90 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	2.14
Molar Refractivity:	54.48
Fraction sp3 Carbons:	0.22
sp3 Carbons:	2

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