Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44837
Common Name:	Cyclohexanecarboxylic acid
Systematic Name:	cyclohexanecarboxylic acid
RefMet Name:	Cyclohexanecarboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	128.0837 (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:	C7H12O2
InChIKey:	NZNMSOFKMUBTKW-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Carboxylic acids [C0001205]
ClassyFire direct parent:	Carboxylic acids [C0001205]
MoNA MS spectra:	View MS spectra
SMILES:	C1CCC(CC1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7413
CHEBI ID:	36096
HMDB ID:	HMDB0031342
KEGG ID:	C09822
Chemspider ID:	7135
BMRB ID:	bmse000603
EPA CompTox DB:	DTXCID1049063
Plant Metabolite Hub(Pmhub):	MS000002113

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