Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43740
Common Name:	Ferulic acid 4-sulfate
Systematic Name:	3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid
RefMet Name:	Ferulic acid 4-sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	274.0147 (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:	C10H10O7S
InChIKey:	PZPATWACAAOHTJ-HWKANZROSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
SMILES:	COc1cc(ccc1OS(=O)(=O)O)/C=C/C(=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:	6305574
CHEBI ID:	133508
HMDB ID:	HMDB0029200
Chemspider ID:	4878542
Plant Metabolite Hub(Pmhub):	MS000195773
PhytoHub ID:	PHUB001171

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	225.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	110.13 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	2.23
Molar Refractivity:	61.75
Fraction sp3 Carbons:	0.10
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