Basic information
- CAS
146622-45-9- Standard SMILES
CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O- InChIKey
NRJQGHHZMSOUEN-UHFFFAOYSA-N- Molecular formula
- C41H74N7O17P3S
- Average molar mass
- 1,062.1 g/mol
- Monoisotopic mass
- 1,061.40747608
Overview
Phytanoyl-coenzyme A; (Acyl-CoA); [M+H]+ has been reported in Homo sapiens with data available.
Names & identifiers
- Preferred name
- Coenzyme A, S-(3,7,11,15-tetramethylhexadecanoate)
- IUPAC
- S-[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]ethyl] 3,7,11,15-tetramethylhexadecanethioate
- English name
- [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-[2-[(3S,7S,11R)-3,7,11,15-tetramethylhexadecanoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
- Molecular formula
- C41H74N7O17P3S
- Molecular weight
- 1062.05
Names & synonyms
146622-45-9Coenzyme A, S-(3,7,11,15-tetramethylhexadecanoate)[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-[2-[(3S,7S,11R)-3,7,11,15-tetramethylhexadecanoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acidPD049346Phytanoyl Coenzyme A (trimethylammonium salt)Phytanoyl-coenzyme A; (Acyl-CoA); [M+H]+;Phytanoyl-CoA4ME 16:0 Coenzyme A3,7,11,15-Tetramethylhexadecanoyl Coenzyme A (NH4)3 saltS-[2-[3-[[(2R)-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,7R,11R)-3,7,11,15-tetramethylhexadecanethioate
Database identifiers
- CAS
146622-45-9
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 34
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,760
Physicochemical properties
- Density
- 1.496 · 1.496±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C
- form
- powder
- pka
- 1.157 · 1.157±0.50(predicted)
- Major Application
- lipidomics
- InChIKey
- LKWLNEKCMODJGW-WBEGNQIBSA-N
- UNSPSC Code
- 12352211 · 12352211
- NACRES
- 25 · NA.25
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Useslipidomics
Suppliers3 total
Creative Enzymes1-516-855-7709 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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