Basic information
- CAS
524-14-1- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)O- InChIKey
LTYOQGRJFJAKNA-DVVLENMVSA-N- Molecular formula
- C24H38N7O19P3S
- Average molar mass
- 853.6 g/mol
- Monoisotopic mass
- 853.11560289
Overview
Malonyl-CoA is the S-malonyl derivative of coenzyme A. It has a role as a metabolite, an EC 2.3.1.21 (carnitine O-palmitoyltransferase) inhibitor, a mouse metabolite and an Escherichia coli metabolite. It is functionally related to a coenzyme A. It is a conjugate acid of a malonyl-CoA(5-).
Names & identifiers
- Preferred name
- Malonyl CoA
- IUPAC
- 3-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid
- English name
- S-(hydrogen malonyl)coenzyme A
- Molecular formula
- C24H38N7O19P3S
- Molecular weight
- 853.58
Names & synonyms
malonyl-CoAMalonyl CoAMALONYL COENZYME A524-14-1CoA, MalonylCHEBI:15531DTXSID40904351LNB9YCJ9F93-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-oxopropanoic acid3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}3-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3-oxopropanoic acidCoenzyme A, Malonyl
Show more names
malony-coaS-Malonyl-CoAMalonyl-CoA-sodium-saltS-(Carboxyacetyl)coenzyme AS-(hydrogen malonyl)coenzyme ACoenzyme A, S-(hydrogen propanedioate)
Properties
Computed structural properties
- XLogP
- -5.9
- Topological polar surface area
- 426 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 22
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,490
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physical DescriptionSolid
Collision Cross Section
253.05 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
252.2 Ų [M-H]-
Physicochemical properties
- Density
- 1.95 · 1.95±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
- FDA UNII
- 9 YCJ9F9 · LNB9YCJ9F9
Safety & regulation
Hazard information
Regulatory InformationCoenzyme A, S-(hydrogen propanedioate): Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Pharmacology
Tissue LocationsAdipose Tissue
Cellular LocationsExtracellular
Metabolite PathwaysFatty Acid Biosynthesis
Applications
UsesMalonyl CoA is a substrate for fatty acid biosynthesis and an inhibitor of fatty acid oxidation. Malonyl CoA is also a reversible inhibitor of mitochondrial carnitine palmitoyltransferase (CPT) 1[1][2].
Upstream & downstream products
Downstream products
Suppliers35 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Related reactions
3 records
Compound notes
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