Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51970
Common Name:	(-)-quinic acid
Systematic Name:	(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate;1L-1(OH),3,4/5-Tetrahydroxycyclohexanecarboxylate
RefMet Name:	Quinic acid
Synonyms:	[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-WYWMIBKRSA-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
SMILES:	C1[C@H]([C@H]([C@@H](C[C@@]1(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:	29751
HMDB ID:	HMDB0003072
KEGG ID:	C00296
Plant Metabolite Hub(Pmhub):	MS000000319

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