PE(18:1(9E)/18:1(9E))
Basic information
- CAS
19805-18-6- Standard SMILES
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC- InChIKey
MWRBNPKJOOWZPW-GPADLTIESA-N- Molecular formula
- C41H78NO8P
- Average molar mass
- 744 g/mol
- Monoisotopic mass
- 743.54650544
Overview
1,2-di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite.
Names & identifiers
- Preferred name
- PE(18:1(9E)/18:1(9E))
- IUPAC
- [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate
- English name
- 1,2-Dielaidoyl-sn-glycero-3-phosphoethanolamine
- Molecular formula
- C41H78NO8P
- Molecular weight
- 744.04
Names & synonyms
PE(18:1(9E)/18:1(9E))1,2-di-(9E-octadecenoyl)-sn-glycero-3-phosphoethanolamineRefChem:104855519805-18-61,2-di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamineDEPECZ5J6MT6H79-Octadecenoic acid, 1,1'-[(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] ester, (9E,9'E)-1,2-Dielaidyl-sn-glycero-3-phosphorylethanolamineL-alpha-DielaidoylphosphatidylethanolamineElaidin, 1,2-di-, 2-aminoethyl hydrogen phosphate, L-18:1 (Delta9-Trans) PE
Show more names
18:1 TRANS PE18:1 (Δ9-Trans) PE18:1 (Δ9-Trans) PE1,2-Dielaidoyl-sn-glycero-3-phosphoethanolamine1,2-DIELAIDOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE18:1 (Δ9-TRANS) PE(E)-(2R)-3-(((2-Aminoethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dioleate
1,2-Dielaidoyl-sn-glycero-3-phosphorylethanolamine9-OCTADECENOIC ACID, 1,1'-((1R)-1-((((2-AMINOETHOXY)HYDROXYPHOSPHINYL)OXY)METHYL)-1,2-ETHANEDIYL) ESTER, (9E,9'E)-1,2-Dielaidoyl-sn-glUNII-CZ5J6MT6H71,2-DIELAIDOYL-SN-PHOSPHATIDYLETHANOLAMINESCHEMBL235375DEPE, (R)-orb2943935
Properties
Computed structural properties
- XLogP
- 10.6
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 41
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 897
Experimental & physicochemical properties
LipidsLipids -> Glycerophospholipids [GP] -> Glycerophosphoethanolamines [GP02] -> Diacylglycerophosphoethanolamines [GP0201]
Physicochemical properties
- Boiling point
- 759.2 · 759.2±70.0 °C(Predicted)
- Density
- 1.008 · 1.008±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 1.17 · 1.17±0.50(Predicted)
- form
- powder
- InChIKey
- MWRBNPKJOOWZPW-GPADLTIESA-N
- SMILES
- [H][C@@](COP([O-])(OCC[NH3+])=O)(OC(CCCCCCC/C=C/CCCCCCCC)=O)COC(CCCCCCC/C=C/CCCCCCCC)=O
- FDA UNII
- 5 J6MT6H7 · CZ5J6MT6H7
- UNSPSC Code
- 51191904 · 51191904
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
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
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- Storage Class
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- target organs
- Liver,Kidney, Respiratory system
- Hazard statements
- H302-H315-H319-H331-H336-H351-H361d-H372
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Repr. 2Skin Irrit. 2STOT RE 1 OralSTOT SE 3
- Precautionary statements
- P202-P301+P312-P302+P352-P304+P340+P311-P305+P351+P338-P308+P313
Chemistry & industry
Applications
UsesDEPE is used as KRAS variant mRNA molecules for pharmaceutical composition useful for treating cancer.
Additional notes
DefinitionChEBI: 1,2-di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite.
Related reactions
0 records
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Compound notes
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