RefMet Compound Details

MW structure57455 (View MW Metabolite Database details)
RefMet name2E-Octadecenoyl-CoA
Alternative nameCoA 18:1(2E)
Systematic name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-octadec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
SMILESCCCCCCCCCCCCCCC/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)ncnc23)O1)O)OP(=O)(O)O)O
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Sum CompositionCoA 18:1 View other entries in RefMet with this sum composition
Exact mass1031.360534 (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
FormulaC39H68N7O17P3SView other entries in RefMet with this formula
InChIInChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(
57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,
20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b19-18+/t28-,32-,33-,34+,38-/m1/s1
InChIKeyNBCCUIHOHUKBMK-ZDDAFBBHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID24906330
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

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

Rxn IDKEGG ReactionEnzyme
R07760 3-Hydroxyoctadecanoyl-CoA <=> (2E)-Octadecenoyl-CoA + H2O3-Hydroxyoctadecanoyl-CoA <=> (2E)-Octadecenoyl-CoA + H2O
R07761 (2E)-Octadecenoyl-CoA + NADPH + H+ <=> Stearoyl-CoA + NADP+octadecanoyl-CoA:NADP+ trans-2-oxidoreductase

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

Pathway IDHuman Pathway# of reactions
hsa01212 Fatty acid metabolism 2
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