Basic information
- CAS
78303-19-2- Standard SMILES
CCCCCCCCCC(=O)CC(=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
HQANBZHVWIDNQZ-IIZVUBDFSA-N- Molecular formula
- C33H56N7O18P3S
- Average molar mass
- 963.8 g/mol
- Monoisotopic mass
- 963.26154013
Overview
3-Oxododecanoyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- AG-H-14200
- 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] 3-oxododecanethioate
Names & synonyms
DTXSID20331505AG-H-14200RefChem:1076211DTXCID302825993-Oxododecanoyl-CoA; (Acyl-CoA); [M+H]+;S-{1-[(2R,3S,4R,5R)-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-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-oxododecanethioate
Database identifiers
- CAS
78303-19-2- PubChem CID
- 440604
- DTXSID
DTXSID20331505- Nikkaji
- J2.755.092D
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 406 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 30
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,630
Experimental & physicochemical properties
LogP-0.364
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite PathwaysCarnitine palmitoyl transferase deficiency (I)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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