RefMet Compound Details

MW structure	41133 (View MW Metabolite Database details)
RefMet name	trans-2-Enoyl-OPC6-CoA
SMILES	CC/C=C\C[C@H]1[C@@H](CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H] (n3cnc4c(N)ncnc34)O2)O)OP(=O)(O)O)O)CCC1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	CoA 16:4;O	View other entries in RefMet with this sum composition
Exact mass	1013.277188 (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	C37H58N7O18P3S	View other entries in RefMet with this formula
InChI	InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65( 56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H ,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/b7-5-,12-9+/t23?,24-,26+,30?,31-,32-,36+ /m0/s1
InChIKey	IEENEQSEOWXDQK-CFJMVVCHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Pubchem CID	53480663
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving trans-2-Enoyl-OPC6-CoA

Rxn ID	KEGG Reaction	Enzyme
R07892	OPC6-CoA + FAD <=> trans-2-Enoyl-OPC6-CoA + FADH2	OPC6-CoA + FAD <=> trans-2-Enoyl-OPC6-CoA + FADH2

Table of KEGG human pathways containing trans-2-Enoyl-OPC6-CoA

Pathway ID	Human Pathway	# of reactions
hsa00592	alpha-Linolenic acid metabolism	1