Basic information
- CAS
1264-57-9- Standard SMILES
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(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- InChIKey
CNKJPHSEFDPYDB-BOJFXZHGSA-N- Molecular formula
- C31H54N7O17P3S
- Average molar mass
- 921.8 g/mol
- Monoisotopic mass
- 921.25097545
Overview
Decanoyl-CoA (N-C10:0CoA) is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- Decanoyl-CoA (N-C10:0CoA)
- IUPAC
- S-[2-[3-[[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]ethyl] decanethioate
- English name
- N-DECANOYL COENZYME A (C10:0)
- Molecular formula
- C31H54N7O17P3S
- Molecular weight
- 921.79
Names & synonyms
Decanoyl-CoA (n-C10:0CoA)RefChem:1083033(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-((((((3-((2-((2-(decanoylsulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-4-hydroxyoxolan-3-yl)oxy)phosphonic acidDecanoyl-coenzyme As-decanoates-decanoic acids-decanoate coenzyme aCHEMBL1949897SCHEMBL24667667Decanoyl-CoA; (Acyl-CoA); [M+H]+;Capryl CoAN-decanoylcoenzyme A
Show more names
Coenzyme A, S-decanoateDecanoyl-CoA-sodium-saltDECANOYLCOENZYME A LITHIUMN-DECANOYL COENZYME A (C10:0)S-decanoate coenzyme A, hydrateDecanoyl coenzyme A monohydrate >=90%coenzyme A n-decanoyl derivative (C10:0) monohydrate
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 28
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,520
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.66 · 1.66±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 2 O: · H2O: 50 mg/mL, clear, colorless
- pka
- 1.16 · 1.16±0.50(Predicted)
- form
- powder
- color
- White to off-white
- InChIKey
- IRILGPHKFKSRQN-ASEPKIFHSA-N
- SMILES
- O.CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n2cnc3c(N)ncnc23
- UNSPSC Code
- 41106305 · 41106305
- NACRES
- 51 · NA.51
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- F
- 10 · 10-21
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 10-21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Metabolite PathwaysCarnitine palmitoyl transferase deficiency (I)
Applications
UsesDecanoyl coenzyme A monohydrate has been used in the phosphatidylinositol 4,5-bisphosphate inhibition studies (LC-CoA) and in the human diacylglycerol acyltransferase 1 and 2 assays.
General DescriptionDecanoyl coenzyme A is a substrate for acyltransferase. It is a substrate for human liver glycine-N-acylase.
Suppliers25 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
南京杜莱生物技术有限公司025-84699383-8003;025-846993838003-8003 18013301590 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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