Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	139448
Common Name:	Caffeoyltartaric Acid
Systematic Name:	2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	312.0481 (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:	C13H12O9
InChIKey:	SWGKAHCIOQPKFW-DUXPYHPUSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:	Coumaric acids and derivatives [C0000059]
SMILES:	c1cc(c(cc1/C=C/C(=O)OC(C(C(=O)O)O)C(=O)O)O)O
Studies:	-

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Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	270.83 Å3 molecule-1
Toplogical Polar Sufrace Area:	161.59 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	9
logP:	0.13
Molar Refractivity:	70.99
Fraction sp3 Carbons:	0.15
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