(S)-3-hydroxypalmitoyl-coenzyme A
Basic information
- CAS
35106-50-4- Standard SMILES
CCCCCCCCCCCCC[C@H](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
DEHLMTDDPWDRDR-QQOJFMBSSA-N- Molecular formula
- C37H66N7O18P3S
- Average molar mass
- 1,021.9 g/mol
- Monoisotopic mass
- 1,021.33979045
Overview
(S)-3-Hydroxyhexadecanoyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
Names & identifiers
- Preferred name
- (S)-3-hydroxypalmitoyl-coenzyme A
- 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] (3S)-3-hydroxyhexadecanethioate
Names & synonyms
(S)-3-hydroxypalmitoyl-coenzyme Ab-Hydroxypalmitoyl-CoAS-(3-hydroxyhexadecanoateS-DL-3-hydroxyhexadecanoateb-Hydroxypalmitoyl-Coenzyme AS-(3-hydroxyhexadecanoic acidDL-3-Hydroxyhexadecanoyl-SCoAbeta-Hydroxypalmitoyl-Coenzyme AS-DL-3-hydroxyhexadecanoic acidS-(3-hydroxyhexadecanoate)coenzyme ADL-3-Hydroxyhexadecanoyl-SCoenzyme ADL-3-Hydroxyhexadecanoyl-S-coenzyme A
Database identifiers
- CAS
35106-50-4- PubChem CID
- 440600
- Nikkaji
- J2.755.077K
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 409 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 34
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,660
Experimental & physicochemical properties
LogP1.481
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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