Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37499
Common Name:	Vanillactic acid
Systematic Name:	2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
RefMet Name:	Vanillactic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	212.0685 (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:	C10H12O5
InChIKey:	SVYIZYRTOYHQRE-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Phenylpropanoic acids [C0002551]
ClassyFire subclass:	Phenylpropanoic acids [C0002551]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(ccc1O)CC(C(=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:	160637
CHEBI ID:	1240674
HMDB ID:	HMDB0000913
Chemspider ID:	141152
METLIN ID:	5868
MetaCyc ID:	CPD-11831
NP-MRD ID(NMR):	NP0000280
Plant Metabolite Hub(Pmhub):	MS000016670

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	191.69 Å3 molecule-1
Toplogical Polar Sufrace Area:	86.99 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	0.68
Molar Refractivity:	52.52
Fraction sp3 Carbons:	0.30
sp3 Carbons:	3

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