RefMet Compound Details

MW structure57456 (View MW Metabolite Database details)
RefMet name3-Oxooctadecanoyl-CoA
Alternative nameCoA 18:0;3oxo
Systematic name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
SMILESCCCCCCCCCCCCCCCC(=O)CC(=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;O View other entries in RefMet with this sum composition
Exact mass1047.355449 (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
FormulaC39H68N7O18P3SView other entries in RefMet with this formula
InChIInChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-
67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H
2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t28-,32-,33-,34+,38-/m1/s1
InChIKeyLGOGWHDPDVAUNY-LFZQUHGESA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID22833664
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 3-Oxooctadecanoyl-CoA

Rxn IDKEGG ReactionEnzyme
R07758 Malonyl-CoA + Palmitoyl-CoA <=> 3-Oxostearoyl-CoA + CoA + CO2Malonyl-CoA + Palmitoyl-CoA <=> 3-Oxostearoyl-CoA + CoA + CO2
R07759 3-Oxostearoyl-CoA + NADPH + H+ <=> 3-Hydroxyoctadecanoyl-CoA + NADP+3-hydroxyoctadecanoyl-CoA:NADP+ oxidoreductase

Table of KEGG human pathways containing 3-Oxooctadecanoyl-CoA

Pathway IDHuman Pathway# of reactions
hsa01212 Fatty acid metabolism 2
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