RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153631
RefMet name	DHA
Alternative name	FA 22:6(4Z,7Z,10Z,13Z,16Z,19Z)
Systematic name	4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 22:6	View other entries in RefMet with this sum composition
Exact mass	328.240230 (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	C22H32O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	610 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17, 20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey	MBMBGCFOFBJSGT-KUBAVDMBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Unsaturated FA
Distribution of DHA 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 DHA
External Links
Pubchem CID	445580
LIPID MAPS	LMFA01030185
ChEBI ID	28125
KEGG ID	C06429
HMDB ID	HMDB0002183
Chemspider ID	393183
MetaCyc ID	CPD-10244
Spectral data for DHA standards
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 DHA

Rxn ID	KEGG Reaction	Enzyme
R08180	(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA + H2O <=> CoA + (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid	(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA + H2O <=> CoA + (4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid

Table of KEGG human pathways containing DHA

Pathway ID	Human Pathway	# of reactions
hsa01040	Biosynthesis of unsaturated fatty acids	1