RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0153155
RefMet namePimeloyl-CoA
Systematic name3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(6-carboxyhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
SynonymsPubChem Synonyms
Sum CompositionCoA 7:1;O2 View other entries in RefMet with this sum composition
Exact mass909.178214 (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
FormulaC28H46N7O19P3SView other entries in RefMet with this formula
Molecular descriptors
Molfile50119 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-
22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,3
8)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t16-,21-,22-,23+,27-/m1/s1
InChIKeyLYCRXMTYUZDUGA-UYRKPTJQSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Distribution of Pimeloyl-CoA in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Pimeloyl-CoA
External Links
Pubchem CID3082140
LIPID MAPSLMFA07050363
ChEBI ID15504
KEGG IDC01063
HMDB IDHMDB0304466
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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