Basic information
- CAS
2043-93-8- 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)CC(O)C(=O)O- InChIKey
HJQWLHMLMCDAEL-UHFFFAOYSA-N- Molecular formula
- C25H40N7O20P3S
- Average molar mass
- 883.6 g/mol
- Monoisotopic mass
- 883.12616886
Names & identifiers
- Preferred name
- Malyl-coenzyme A
- IUPAC
- 4-[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]ethylsulfanyl]-2-hydroxy-4-oxobutanoic acid
Names & synonyms
Malyl-coenzyme ACoenzyme A, malyl-RefChem:1555102043-93-84-[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]ethylsulfanyl]-2-hydroxy-4-oxobutanoic acidCoenzyme A, S-(3-carboxy-3-hydroxypropanoate)NS00121942
Database identifiers
- CAS
2043-93-8- PubChem CID
- 388
Properties
Computed structural properties
- XLogP
- -6.8
- Topological polar surface area
- 446 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 23
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,550
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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