RefMet Compound Details

MW structure50143 (View MW Metabolite Database details)
RefMet nameMalonyl-CoA
Alternative nameCoA DC3:0
Systematic name3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
SMILESCC(C)(COP(O)(=O)OP(O)(=O)OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12)[C@H](O)C(=O)NCCC
(=O)NCCSC(=O)CC(O)=O
Exact mass853.115614 (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
FormulaC24H38N7O19P3SView other entries in RefMet with this formula
InChIInChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,
40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H
,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1
InChIKeyLTYOQGRJFJAKNA-DVVLENMVSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty esters
Sub ClassAcyl CoAs
Pubchem CID644066
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
Human quantitationView measurements in targeted assays on human samples

Table of KEGG reactions in human pathways involving Malonyl-CoA

Rxn IDKEGG ReactionEnzyme
R01626 Malonyl-CoA + Acyl-carrier protein <=> CoA + Malonyl-[acyl-carrier protein]Malonyl-CoA:[acyl-carrier-protein] S-malonyltransferase
R00353 Malonyl-CoA + Pyruvate <=> Acetyl-CoA + Oxaloacetatemalonyl-CoA:pyruvate carboxytransferase
R10825 Very-long-chain acyl-CoA + Malonyl-CoA <=> Very-long-chain 3-oxoacyl-CoA + CO2 + CoAvery-long-chain acyl-CoA:malonyl-CoA C-acyltransferase (decarboxylating)
R00233 Malonyl-CoA <=> Acetyl-CoA + CO2malonyl-CoA carboxy-lyase (acetyl-CoA-forming)
R12300 ATP + Malonate + CoA <=> AMP + Diphosphate + Malonyl-CoAmalonate:CoA ligase (AMP-forming)
R00742 ATP + Acetyl-CoA + HCO3- <=> ADP + Orthophosphate + Malonyl-CoAacetyl-CoA:carbon-dioxide ligase (ADP-forming)

Table of KEGG human pathways containing Malonyl-CoA

Pathway IDHuman Pathway# of reactions
hsa00061 Fatty acid biosynthesis 3
hsa01212 Fatty acid metabolism 3
hsa00640 Propanoate metabolism 2
hsa00062 Fatty acid elongation 1
hsa00410 beta-Alanine metabolism 1
hsa00620 Pyruvate metabolism 1
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