Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	130247
Common Name:	4-caffeoylquinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	354.0951 (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:	C16H18O9
InChIKey:	GYFFKZTYYAFCTR-JUHZACGLSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Cyclic alcohols and derivatives [C0001292]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1/C=C/C(=O)O[C@@H]1[C@@H](C[C@](C[C@H]1O)(C(=O)O)O)O)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9798666
CHEMBL ID:	CHEMBL3092676
Plant Metabolite Hub(Pmhub):	MS000139823

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	313.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	164.75 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	9
logP:	0.5
Molar Refractivity:	84.57
Fraction sp3 Carbons:	0.38
sp3 Carbons:	6

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