Basic information
- CAS
1264-45-5- Standard SMILES
CC(C(=O)O)C(=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
MZFOKIKEPGUZEN-RVTPZZGCSA-N- Molecular formula
- C25H40N7O19P3S
- Average molar mass
- 867.6 g/mol
- Monoisotopic mass
- 867.13125424
Overview
Coenzyme A, S-(hydrogen methylpropanedioate) has been reported in Homo sapiens and Escherichia coli with data available.
Names & identifiers
- Preferred name
- 9-(5-O-((((4-((3-((2-((2-Carboxypropanoyl)sulfanyl)ethyl)imino)-3-hydroxypropyl)imino)-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)-3-O-phosphonopentofuranosyl)-9H-purin-6-amine
- IUPAC
- 3-[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]ethylsulfanyl]-2-methyl-3-oxopropanoic acid
- English name
- methylmalonyl-coenzyme A
- Molecular formula
- C25H40N7O19P3S
- Molecular weight
- 867.61
Names & synonyms
DTXSID209255293-[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]ethylsulfanyl]-2-methyl-3-oxopropanoic acid9-{5-O-[{[(4-{[3-({2-[(2-Carboxypropanoyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine3-(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)ethylsulfanyl)-2-methyl-3-oxopropanoic acid9-(5-O-((((4-((3-((2-((2-Carboxypropanoyl)sulfanyl)ethyl)imino)-3-hydroxypropyl)imino)-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)-3-O-phosphonopentofuranosyl)-9H-purin-6-amineRefChem:312835DTXCID501354356Coenzyme A, S-(hydrogen methylpropanedioate)
Properties
Computed structural properties
- XLogP
- -5.4
- Topological polar surface area
- 426 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 22
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,530
Physicochemical properties
- Density
- 1.92 · 1.92±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Chemistry & industry
Applications
UsesMethylmalonyl coenzyme A (Methylmalonyl-CoA) is a catabolite of valine, isoleucine, methionine, threonine, odd-chain fatty acids, and cholesterol. Methylmalonyl coenzyme A tetralithium is converted to succinyl-CoA by enzymatic reaction of methylmalonyl-CoA mutase (MCM) with coenzyme vitamin B12[1].
Suppliers10 total
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Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Additional notes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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