Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70028
Common Name:	cis-2-Carboxycyclohexyl-acetic acid
Systematic Name:	(1S,2S)-2-(carboxymethyl)cyclohexanecarboxylic acid
RefMet Name:	cis-2-Carboxycyclohexyl-acetic acid
Synonyms:	AC1LCVNQ; CTK7I5260; AG-K-93509; C14112; (1S,2S)-2-(carboxymethyl)cyclohexane-1-carboxylic acid [PubChem Synonyms]
Exact Mass:	186.0892 (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:	C9H14O4
InChIKey:	GCGCKIUIBPEAQE-BQBZGAKWSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Dicarboxylic acids and derivatives [C0000346]
ClassyFire direct parent:	Dicarboxylic acids and derivatives [C0000346]
SMILES:	C1CC[C@@H]([C@@H](C1)CC(=O)O)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:	656884
KEGG ID:	C14112
EPA CompTox DB:	DTXCID80893018
Plant Metabolite Hub(Pmhub):	MS000023510

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