RefMet Compound Details

RefMet ID	RM0153631
MW structure	610 (View MW Metabolite Database details)
RefMet name	DHA
Alternative name	FA 22:6(4Z,7Z,10Z,13Z,16Z,19Z)
Systematic name	4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid
SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Unsaturated FA
Pubchem CID	445580
ChEBI ID	28125
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