RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139438
RefMet name	Malonyl-CoA
Alternative name	CoA DC3:0
Systematic name	3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms	PubChem Synonyms
Sum Composition	CoA(3:0)	View other entries in RefMet with this sum composition
Exact mass	853.115614 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C24H38N7O19P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50143 (Download molfile/View MW Metabolite Database details)
InChI	InChI=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
InChIKey	LTYOQGRJFJAKNA-DVVLENMVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(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)CC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Distribution of Malonyl-CoA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Malonyl-CoA
External Links
Pubchem CID	644066
LIPID MAPS	LMFA07050345
ChEBI ID	15531
KEGG ID	C00083
HMDB ID	HMDB0001175
MetaCyc ID	MALONYL-COA
Spectral data for Malonyl-CoA standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Malonyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R00233	Malonyl-CoA <=> Acetyl-CoA + CO2	malonyl-CoA carboxy-lyase (acetyl-CoA-forming)
R00353	Malonyl-CoA + Pyruvate <=> Acetyl-CoA + Oxaloacetate	malonyl-CoA:pyruvate carboxytransferase
R00742	ATP + Acetyl-CoA + HCO3- <=> ADP + Orthophosphate + Malonyl-CoA	acetyl-CoA:carbon-dioxide ligase (ADP-forming)
R01626	Malonyl-CoA + Acyl-carrier protein <=> CoA + Malonyl-[acyl-carrier protein]	Malonyl-CoA:[acyl-carrier-protein] S-malonyltransferase
R10825	Very-long-chain acyl-CoA + Malonyl-CoA <=> Very-long-chain 3-oxoacyl-CoA + CO2 + CoA	very-long-chain acyl-CoA:malonyl-CoA C-acyltransferase (decarboxylating)
R12300	ATP + Malonate + CoA <=> AMP + Diphosphate + Malonyl-CoA	malonate:CoA ligase (AMP-forming)

Table of KEGG human pathways containing Malonyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00061	Fatty acid biosynthesis	4
hsa01212	Fatty acid metabolism	3
hsa00640	Propanoate metabolism	2
hsa01100	Metabolic pathways	1
hsa00620	Pyruvate metabolism	1
hsa00062	Fatty acid elongation	1
hsa00410	beta-Alanine metabolism	1