RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153878
RefMet name	trans-2-Enoyl-OPC8-CoA
Synonyms	PubChem Synonyms
Sum Composition	CoA 18:4;O	View other entries in RefMet with this sum composition
Exact mass	1041.308488 (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	C39H62N7O18P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	41134 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22- 61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38 ,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-,14-11+/t25?,26-,28+,32?, 33-,34-,38+/m0/s1
InChIKey	WDBPMRZYBZCIQE-DZXUBONNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC/C=C\C[C@H]1[C@@H](CCCCC/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)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Distribution of trans-2-Enoyl-OPC8-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 trans-2-Enoyl-OPC8-CoA
External Links
Pubchem CID	53480664
LIPID MAPS	LMFA07050382
ChEBI ID	80449
KEGG ID	C16328
HMDB ID	HMDB0011122
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 trans-2-Enoyl-OPC8-CoA

Rxn ID	KEGG Reaction	Enzyme
R07888	OPC8-CoA + FAD <=> trans-2-Enoyl-OPC8-CoA + FADH2	OPC8-CoA + FAD <=> trans-2-Enoyl-OPC8-CoA + FADH2

Table of KEGG human pathways containing trans-2-Enoyl-OPC8-CoA

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