Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70459
Common Name:	Combretum caffrum
Systematic Name:	2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid
Synonyms:	SureCN941424; C10836; CHEMBL451476; 3,3',4-O-Trimethylellagic acid [PubChem Synonyms]
Exact Mass:	344.0532 (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:	C17H12O8
InChIKey:	LXEQIOGTMDLLEC-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Tannins [C0000238]
ClassyFire subclass:	Hydrolyzable tannins [C0001710]
ClassyFire direct parent:	Hydrolyzable tannins [C0001710]
SMILES:	COc1cc2c3c4c(cc(c(c4oc2=O)OC)O)c(=O)oc3c1OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	280.62 Å3 molecule-1
Toplogical Polar Sufrace Area:	104.66 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	2.15
Molar Refractivity:	83.12
Fraction sp3 Carbons:	0.18
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