Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4707
Common Name:	Octane
Systematic Name:	octane
RefMet Name:	Octane
Synonyms:	n-Octane [PubChem Synonyms]
Exact Mass:	114.1409 (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:	C8H18
InChIKey:	TVMXDCGIABBOFY-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	356
LIPID MAPS ID:	LMFA11000002
CHEBI ID:	17590
HMDB ID:	HMDB0001485
KEGG ID:	C01387
Chemspider ID:	349
METLIN ID:	6270
BMRB ID:	bmse000480
MetaCyc ID:	CPD-148
NP-MRD ID(NMR):	NP0001254
EPA CompTox DB:	DTXCID406882
Plant Metabolite Hub(Pmhub):	MS000017231

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