96998-00-4

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96998-00-4 Structure

Identification	Back Directory
[Name] 4,7,10,13,16,19-Docosahexaenoic acid, (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1-oxohexadecyl)oxy]ethyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)-
[CAS] 96998-00-4
[Synonyms] 1-Palmitoyl-2-Docosahexaenoyl-sn-glycero-3-PE 1-Palmitoyl-2-Docosahexenoyl-sn-Glycero-3-Phosphatidylethanolamine 4,7,10,13,16,19-Docosahexaenoic acid, (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1-oxohexadecyl)oxy]ethyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)-
[Molecular Formula] C43H74NO8P
[MOL File] 96998-00-4.mol
[Molecular Weight] 764.02

Chemical Properties	Back Directory
[Boiling point ] 775.3±70.0 °C(Predicted)
[density ] 1.024±0.06 g/cm3(Predicted)
[storage temp. ] -20°C
[solubility ] Chloroform: 10 mg/ml
[form ] liquid
[pka] 1.17±0.50(Predicted)
[InChIKey] MPWUZHVZZKSTPV-MADBQMNMSA-N
[SMILES] [H][C@@](COP([O-])(OCC[NH3+])=O)(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O

Safety Data	Back Directory
[Symbol(GHS) ] GHS02,GHS06,GHS07,GHS08,GHS09
[Signal word ] Danger
[WGK Germany ] WGK 3
[Storage Class] 6.1D - Non-combustible acute toxic Cat.3 toxic hazardous materials or hazardous materials causing chronic effects
[Hazard Classifications] Acute Tox. 3 Inhalation Acute Tox. 4 Oral Aquatic Chronic 3 Carc. 2 Eye Irrit. 2 Repr. 2 Skin Irrit. 2 STOT RE 1 STOT SE 3

Hazard Information	Back Directory
[Uses] 1-?Palmitoyl-?2-?docosahexaenoyl-?sn-?glycero-?3-?phosphoethanolamine is used in the mRNA combination therapy for treatment of cancer.
[Definition] ChEBI: 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion is a phosphatidylethanolamine 38:6 zwitterion in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.

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