Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49858
Common Name:	Cycloheptanecarboxylic acid
Systematic Name:	cycloheptanecarboxylic acid
RefMet Name:	Cycloheptanecarboxylic acid
Synonyms:	cycloheptanecarboxylic acid [PubChem Synonyms]
Exact Mass:	142.1000 (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:	C8H14O2
InChIKey:	VZFUCHSFHOYXIS-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]
SMILES:	C1CCCC(CC1)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	15091
CHEBI ID:	29564
KEGG ID:	C12104
EPA CompTox DB:	DTXCID0085747
Plant Metabolite Hub(Pmhub):	MS000022842

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