Basic information
- CAS
72471-59-1- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1C(=O)CCC(=O)O- InChIKey
AVOVYFCDODUXLY-UHFFFAOYSA-N- Molecular formula
- C32H44N7O20P3S
- Average molar mass
- 971.7 g/mol
- Monoisotopic mass
- 971.15746899
Overview
2-Succinylbenzoyl-coenzyme A has been reported in Escherichia coli with data available.
Names & identifiers
- Preferred name
- Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)
- IUPAC
- 4-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]phenyl]-4-oxobutanoic acid
- English name
- 2-succinylbenzoyl-coenzyme A
- Molecular formula
- C32H44N7O20P3S
- Molecular weight
- 971.71
Names & synonyms
2-Succinylbenzoyl-coenzyme A72471-59-1Coenzyme A, 2-succinylbenzoic acid-ortho-Succinylbenzoyl-coa4-[2-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]phenyl]-4-oxobutanoic acidCoenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)4-(2-(2-(3-((4-(((5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethylsulfanylcarbonyl)phenyl)-4-oxobutanoic acidRefChem:89395DTXSID70993293S-[2-(3-Carboxy-1-oxopropyl)benzoate) Coenzyme A2(3H)-Furanone,4,5-dihydro-4-acetyl-5-(3,4-dimethoxyphenyl)-,(E)4-(2-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphanonadecan-19-oyl}phenyl)-4-oxobutanoic acid
Show more names
Properties
Computed structural properties
- XLogP
- -4.9
- Topological polar surface area
- 443 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 25
- Heavy atoms
- 63
- Formal charge
- 0
- Complexity
- 1,780
Physicochemical properties
- Density
- 1.82 · 1.82±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
Chemistry & industry
Suppliers1 total
上海楷森生物科技有限公司17558870519 · [email protected]
Additional notes
DefinitionChEBI: A member of the class of benzoyl-CoAs that is the S-(2-succinylbenzoyl) derivative of coenzyme A.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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