RefMet Compound Details

MW structure	50129 (View MW Metabolite Database details)
RefMet name	Arachidonyl-CoA
Alternative name	CoA 20:4
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
SMILES	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@ H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 20:4	View other entries in RefMet with this sum composition
Exact mass	1053.344884 (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	C41H66N7O17P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27- 62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30 ,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18- 17-/t30-,34-,35-,36+,40-/m1/s1
InChIKey	JDEPVTUUCBFJIW-YQVDHACTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	5497113
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Arachidonyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R08183	Arachidonyl-CoA + H2O <=> CoA + Arachidonate	Arachidonyl-CoA + H2O <=> CoA + Arachidonate
R11059	8,11,14-Eicosatrienoyl-CoA + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> Arachidonyl-CoA + 2 Ferricytochrome b5 + 2 H2O	8,11,14-eicosatrienoyl-CoA,ferrocytochrome-b5:oxygen oxidoreductase (5,6-cis-dehydrogenating)

Table of KEGG human pathways containing Arachidonyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa01040	Biosynthesis of unsaturated fatty acids	2
hsa01212	Fatty acid metabolism	1