Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3426
Common Name:	Caprylaldehyde
Systematic Name:	octanal
RefMet Name:	Caprylaldehyde
Synonyms:	Caprylic aldehyde [PubChem Synonyms]
Exact Mass:	128.1201 (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:	C8H16O
InChIKey:	NUJGJRNETVAIRJ-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty aldehydes [FA06]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCC=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	454
LIPID MAPS ID:	LMFA06000028
CHEBI ID:	17935
HMDB ID:	HMDB0001140
KEGG ID:	C01545
Chemspider ID:	441
METLIN ID:	6033
BMRB ID:	bmse000851
MetaCyc ID:	CPD-371
NP-MRD ID(NMR):	NP0001118
Plant Metabolite Hub(Pmhub):	MS000008635

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