RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0140705
RefMet name	Docosahexaenoyl-CoA
Alternative name	CoA 22:6
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-3-docosa-4,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
Sum Composition	CoA 22:6	View other entries in RefMet with this sum composition
Exact mass	1077.344884 (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	C43H66N7O17P3S	View other entries in RefMet with this formula
SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Distribution of Docosahexaenoyl-CoA 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 Docosahexaenoyl-CoA
External Links
KEGG ID	C16169
Structural annotation level
Annotation level	3   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Docosahexaenoyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R07937	(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoyl-CoA + Acetyl-CoA <=> CoA + (6Z,9Z,12Z,15Z,18Z,21Z)-3-Oxotetracosahexaenoyl-CoA	(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA:acetyl-CoA C-acyltransferase
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 Docosahexaenoyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa01040	Biosynthesis of unsaturated fatty acids	1
hsa01212	Fatty acid metabolism	1