Coenzyme a s-nonanoate
Basic information
- CAS
17331-98-5- Standard SMILES
CCCCCCCCC(=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
WLDUTYVSAGSKIV-YUXRTGJASA-N- Molecular formula
- C30H52N7O17P3S
- Average molar mass
- 907.8 g/mol
- Monoisotopic mass
- 907.23532538
Names & identifiers
- Preferred name
- Coenzyme a s-nonanoate
- 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] nonanethioate
Names & synonyms
Coenzyme a s-nonanoateCoenzyme a s-nonanoic acidNonanoyl-CoA; (Acyl-CoA); [M+H]+;
Database identifiers
- CAS
17331-98-5- PubChem CID
- 439607
- Nikkaji
- J362.550H
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 27
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,500
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
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Related reactions
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Compound notes
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