Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27941
Common Name:	Lecanoric acid
Systematic Name:	4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid
RefMet Name:	Lecanoric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	318.0740 (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:	C16H14O7
InChIKey:	HEMSJKZDHNSSEW-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Depsides and depsidones [PK1308]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc(cc(c1C(=O)Oc1cc(C)c(c(c1)O)C(=O)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:	99613
LIPID MAPS ID:	LMPK13080001
CHEBI ID:	15871
KEGG ID:	C02868
Natural Products Atlas ID:	NP021170
NP-MRD ID(NMR):	NP0021392
EPA CompTox DB:	DTXCID70119875
Plant Metabolite Hub(Pmhub):	MS000011406

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	279.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	124.29 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	7
logP:	2.34
Molar Refractivity:	79.27
Fraction sp3 Carbons:	0.12
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