Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43928
Common Name:	Cyclohexane
Systematic Name:	cyclohexane
RefMet Name:	Cyclohexane
Synonyms:	[PubChem Synonyms]
Exact Mass:	84.0939 (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:	C6H12
InChIKey:	XDTMQSROBMDMFD-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Hydrocarbons
LIPID MAPS subclass:	Hydrocarbons
Massbank MS spectra:	View MS spectra
SMILES:	C1CCCCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8078
CHEBI ID:	29005
HMDB ID:	HMDB0029597
KEGG ID:	C11249
Chemspider ID:	7787
BMRB ID:	bmse000545
MetaCyc ID:	CPD-8923
EPA CompTox DB:	DTXCID701923
Plant Metabolite Hub(Pmhub):	MS000022190

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.