Basic information
- CAS
80362-02-3- Standard SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC[C@H]1O[C@H]1CCCCCCCC- InChIKey
VUBYHMWLLMZONC-BMBFPDSCSA-N- Molecular formula
- C44H86NO9P
- Average molar mass
- 804.1 g/mol
- Monoisotopic mass
- 803.60402032
Names & identifiers
- Preferred name
- 1-Stearoyl-2-(9,10-epoxystearoyl)phosphatidylcholine
- IUPAC
- [(2R)-3-octadecanoyloxy-2-[8-[(2R,3S)-3-octyloxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
- English name
- 1-stearoyl-2-(9,10-epoxystearoyl)phosphatidylcholine
- Molecular formula
- C44H86NO9P
- Molecular weight
- 804.14
Names & synonyms
Ses-ppc80362-02-31-Stearoyl-2-stearoylphosphatidylcholine1-Stearoyl-2-(9,10-epoxystearoyl)phosphatidylcholine1-Stearoyl-2-(cis-9,10-epoxystearoyl)phosphatidylcholine3,5,9-Trioxa-4-phosphaheptacosan-1-aminium, 4-hydroxy-N,N,N-trimethyl-7-((8-(3-octyloxiranyl)-1-oxooctyl)oxy)-10-oxo-, hydroxide, inner salt, 4-oxide, (7R-cis)-RefChem:77221[(2R)-3-octadecanoyloxy-2-[8-[(2R,3S)-3-octyloxiran-2-yl]octanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphateDTXSID201001182(2R)-3-(Octadecanoyloxy)-2-({8-[(2R,3S)-3-octyloxiran-2-yl]octanoyl}oxy)propyl 2-(trimethylazaniumyl)ethyl phosphate3-(Octadecanoyloxy)-2-{[8-(3-octyloxiran-2-yl)octanoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate
Database identifiers
- CAS
80362-02-3- PubChem CID
- 133451
- DTXSID
DTXSID201001182
Properties
Computed structural properties
- XLogP
- 13.6
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 43
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 967
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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