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1,2-Dioleoyl-Sn-Glycerophosphoethanolamine
CAS: 4004-05-1 | C41H78NO8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4004-05-1
Molecular Formula:
C41H78NO8P
Molecular Mass:
744.05 g/mol
Names and Synonyms:
1,2-Dioleoyl-Sn-Glycerophosphoethanolamine
9-Octadecenoic acid (9Z)-, 1,1′-[(1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] ester
Olein, 1,2-di-, 2-aminoethyl hydrogen phosphate, L-
9-Octadecenoic acid (Z)-, 1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, (R)-
9-Octadecenoic acid (9Z)-, (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester
Ethanol, 2-amino-, dihydrogen phosphate (ester), monoester with 1,2-diolein, L-
Dioleoyl-L-α-phosphatidylethanolamine
1,2-Dioleoyl-sn-glycero-3-phosphorylethanolamine
L-α-Dioleoylphosphatidylethanolamine
1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine
Dioleoylphosphatidylethanolamine
1,2-Dioleoyl-sn-glycero-3-phosphatidylethanolamine
DOPE
1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine
Coatsome MC 8181
Coatsome ME 8181
1,2-Di(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine
Identifiers:
SMILES:
CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=CCCCCCCCC
InChI:
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 744.05 g/mol | CAS Common Chemistry |
| 744.0479999999993 g/mol | RDKit | |
| 743.5465050859999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Dioleoyl-sn-glycerophosphoethanolamine | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MWRBNPKJOOWZPW-NYVOMTAGSA-N | CAS Common Chemistry |
| Name | 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine | CAS Common Chemistry |
| 1,2-Dioleoyl-sn-glycerophosphoethanolamine | CAS Common Chemistry | |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 39 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 134.38 Ų | RDKit |
| LogP | 11.60869999999999 | RDKit |
| Molar Refractivity | 210.52669999999915 | RDKit |
