RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0074130
RefMet name	Caproaldehyde
Systematic name	hexanal
Synonyms	PubChem Synonyms
Exact mass	100.088815 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H12O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	3507 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChIKey	JARKCYVAAOWBJS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCC=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty aldehydes
Sub Class	Fatty aldehydes
Distribution of Caproaldehyde in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Caproaldehyde
External Links
Pubchem CID	6184
LIPID MAPS	LMFA06000109
ChEBI ID	88528
KEGG ID	C02373
HMDB ID	HMDB0005994
Chemspider ID	5949
MetaCyc ID	4-METHYLPENTANAL
EPA CompTox	DTXCID901604
PhytoHub DB	PHUB001524
Spectral data for Caproaldehyde standards
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG human pathways containing Caproaldehyde

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	1