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
ClassyFire class:	Phenylpropanoic acids
ClassyFire subclass:	Phenylpropanoic acids
ClassyFire direct parent:	Aromatic homomonocyclic compounds
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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External database links:

PubChem CID:	160637
CHEBI ID:	88526
HMDB ID:	HMDB0000913
Chemspider ID:	141152
METLIN ID:	5868
MetaCyc ID:	CPD-11831
NP-MRD ID(NMR):	NP0000280
Plant Metabolite Hub(Pmhub):	MS000016670
PhytoHub ID:	PHUB002764

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.