RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0134956
RefMet name	Caprylic acid
Alternative name	FA 8:0
Systematic name	octanoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 8:0	View other entries in RefMet with this sum composition
Exact mass	144.115030 (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	C8H16O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	30 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKey	WWZKQHOCKIZLMA-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCCCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Saturated FA
Distribution of Caprylic acid 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 Caprylic acid
External Links
Pubchem CID	379
LIPID MAPS	LMFA01010008
ChEBI ID	28837
KEGG ID	C06423
HMDB ID	HMDB0000482
Chemspider ID	370
MetaCyc ID	CPD-195
EPA CompTox	DTXCID501645
Spectral data for Caprylic acid standards
BMRB ID(NMR)	View NMR spectra
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 reactions in human pathways involving Caprylic acid

Rxn ID	KEGG Reaction	Enzyme
R08157	Octanoyl-[acp] + H2O <=> Acyl-carrier protein + Octanoic acid	octanoyl-[acyl-carrier protein] hydrolase
R12429	ATP + Octanoic acid + Lipoyl-carrier protein E2 <=> [Lipoyl-carrier protein E2]-N6-octanoyl-L-lysine + AMP + Diphosphate	[lipoyl-carrier protein E2]-L-lysine:octanoate ligase (AMP-forming)

Table of KEGG human pathways containing Caprylic acid

Pathway ID	Human Pathway	# of reactions
hsa00061	Fatty acid biosynthesis	1