Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37966
Common Name:	4-Hydroxycyclohexylcarboxylic acid
Systematic Name:	4-hydroxycyclohexane-1-carboxylic acid
RefMet Name:	4-Hydroxycyclohexylcarboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	144.0786 (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:	C7H12O3
InChIKey:	HCFRWBBJISAZNK-IZLXSQMJSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Cyclohexanols [C0002647]
SMILES:	C1C[C@@H](CC[C@H]1C(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	151138
CHEBI ID:	16817
HMDB ID:	HMDB0001988
KEGG ID:	C04404
Chemspider ID:	133210
Plant Metabolite Hub(Pmhub):	MS000018327

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