Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49831
Common Name:	Quinic acid
Systematic Name:	(3R,5R)-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
RefMet Name:	Quinic acid
Synonyms:	(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid [PubChem Synonyms]
Exact Mass:	192.0634 (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:	C7H12O6
InChIKey:	AAWZDTNXLSGCEK-LNVDRNJUSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Quinic acids and derivatives [C0002512]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1[C@H](C([C@@H](CC1(C(=O)O)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:	6508
CHEBI ID:	17521
HMDB ID:	HMDB0003072
KEGG ID:	C00296
BMRB ID:	bmse000306
NP-MRD ID(NMR):	NP0001192
Plant Metabolite Hub(Pmhub):	MS000000319

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	167.40 Å3 molecule-1
Toplogical Polar Sufrace Area:	118.22 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	6
logP:	-1.18
Molar Refractivity:	41.89
Fraction sp3 Carbons:	0.86
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