RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0139506
RefMet nameCarnityl-CoA
Systematic name[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-[3-hydroxy-4-(trimethylammonio)butanoyl]sulfanylethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate
SynonymsPubChem Synonyms
Exact mass907.186373 (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
FormulaC28H46N8O18P3SView other entries in RefMet with this formula
Molecular descriptors
Molfile62061 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-
22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38
,42,43,44,45,46,47,48,49)/t16-,17+,21+,22+,23-,27+/m0/s1
InChIKeyBBRISSLDTUHWKG-ZORKKWTOSA-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)C[C@@H](C[N+](C)(C)C)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 Carnityl-CoA in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Carnityl-CoA
External Links
Pubchem CID52921576
LIPID MAPSLMFA07050162
ChEBI ID62194
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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