RefMet Compound Details

MW structure50089 (View MW Metabolite Database details)
RefMet name2E-Dodecenoyl-CoA
Alternative nameCoA 12:2(2E)
Systematic name3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
SMILESCCCCCCCCC/C=C/C(=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)ncnc
23)O1)O)OP(=O)(O)O)O
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Sum CompositionCoA 12:1 View other entries in RefMet with this sum composition
Exact mass947.266634 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC33H56N7O17P3SView other entries in RefMet with this formula
InChIInChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)
53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,3
5,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1
InChIKeyIRFYVBULXZMEDE-DEEZISNZSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID11966110
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 2E-Dodecenoyl-CoA

Rxn IDKEGG ReactionEnzyme
R03856 Lauroyl-CoA + NADP+ <=> 2-trans-Dodecenoyl-CoA + NADPH + H+trans-Dodec-2-enoyl-CoA reductase
R03857 Lauroyl-CoA + FAD <=> 2-trans-Dodecenoyl-CoA + FADH2lauroyl-CoA:electron-transfer flavoprotein 2,3-oxidoreductase
R04170 (S)-3-Hydroxydodecanoyl-CoA <=> 2-trans-Dodecenoyl-CoA + H2O(S)-3-Hydroxydodecanoyl-CoA hydro-lyase

Table of KEGG human pathways containing 2E-Dodecenoyl-CoA

Pathway IDHuman Pathway# of reactions
hsa01212 Fatty acid metabolism 3
hsa00062 Fatty acid elongation 2
hsa00071 Fatty acid degradation 2
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