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
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Dicarboxylic acids
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
CHEBI ID:	35078
KEGG ID:	C14112
EPA CompTox DB:	DTXCID80893018
Plant Metabolite Hub(Pmhub):	MS000023510

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	181.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	1.35
Molar Refractivity:	45.34
Fraction sp3 Carbons:	0.78
sp3 Carbons:	7

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