Metabolomics Structure Database

 
MW REGNO: 38012
Common Name:Syringic acid
Systematic Name:4-hydroxy-3,5-dimethoxybenzoic acid
RefMet Name:Syringic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
198.0528 (neutral)    Calculate m/z:
Formula:C9H10O5
InChIKey:JMSVCTWVEWCHDZ-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Gallic acid and derivatives [C0001251]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:COc1cc(cc(OC)c1O)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:10742
CHEBI ID:454990
HMDB ID:HMDB0002085
KEGG ID:C10833
Chemspider ID:10289
METLIN ID:2256
BMRB ID:bmse010206
NP-MRD ID(NMR):NP0000022
EPA CompTox DB:DTXCID2041337

Calculated physicochemical properties (?):

Heavy Atoms: 14  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 174.39 Å3 molecule-1  
Toplogical Polar Sufrace Area: 75.99 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 5  
logP: 1.11  
Molar Refractivity: 48.17  
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

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