Np mrd loader

Showing NP-Card for PE(dm18:0/18:0) (NP0338851)

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Record Information
Version2.0
Created at2024-09-11 18:15:56 UTC
Updated at2024-09-11 18:15:56 UTC
NP-MRD IDNP0338851
Secondary Accession NumbersNone
Natural Product Identification
Common NamePE(dm18:0/18:0)
DescriptionPE(dm18:0/18:0) Is a phosphatidylethanolamine. It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. PE(dm18:0/18:0), In particular, consists of one octadecyl chain to the C-1 atom, and one octadecanoyl to the C-2 atom. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.G. 18:2, 20:4 And 22:6) On carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338851 (PE(dm18:0/18:0))


  Mrv0541 02251204022D          

 51 50  0  0  1  0            999 V2000
    3.3129   11.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   12.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   11.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012   12.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   12.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   13.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573   12.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   13.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014   13.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   14.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8456   13.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3776   14.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1897   14.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217   14.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5338   14.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0658   15.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8779   15.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   14.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4099   15.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2220   15.7967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7540   16.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5661   16.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0982   16.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9102   16.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4423   17.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   18.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6943   18.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4143   19.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9463   20.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6663   20.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1983   21.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9183   22.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4504   23.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1703   23.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7024   24.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4224   25.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9544   25.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6744   26.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064   27.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9264   28.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020   15.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9700   14.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2500   13.6141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0260   13.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4740   13.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5300   12.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9980   12.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7460   10.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9420   16.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 21 51  1  1  0  0  0
M  END
Download

3D MOL for NP0338851 (PE(dm18:0/18:0))

Download
3D SDF for NP0338851 (PE(dm18:0/18:0))

  Mrv0541 02251204022D          

 51 50  0  0  1  0            999 V2000
    3.3129   11.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   12.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   11.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012   12.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   12.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   13.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573   12.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   13.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014   13.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   14.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8456   13.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3776   14.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1897   14.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217   14.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5338   14.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0658   15.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8779   15.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   14.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4099   15.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2220   15.7967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7540   16.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5661   16.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0982   16.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9102   16.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4423   17.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1622   18.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6943   18.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4143   19.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9463   20.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6663   20.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1983   21.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9183   22.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4504   23.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1703   23.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7024   24.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4224   25.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9544   25.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6744   26.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2064   27.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9264   28.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020   15.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9700   14.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2500   13.6141    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.0260   13.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4740   13.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5300   12.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9980   12.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7460   10.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9420   16.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 21 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC=CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1

> <INCHI_KEY>
PUIDBOSHDUSBPJ-RRHRGVEJSA-N

> <FORMULA>
C41H82NO7P

> <MOLECULAR_WEIGHT>
732.066

> <EXACT_MASS>
731.582890495

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
93.040742367505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(octadec-1-en-1-yloxy)-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.32

> <JCHEM_LOGP>
12.621964660116552

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
209.74640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-(octadec-1-en-1-yloxy)-2-(octadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338851 (PE(dm18:0/18:0))
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PDB for NP0338851 (PE(dm18:0/18:0))
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0       6.184  21.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700  21.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.693  22.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.209  22.244   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.202  23.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.718  23.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.711  24.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.227  24.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.220  25.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.736  24.960   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.729  26.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.245  25.866   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.238  27.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.754  26.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.747  27.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.263  27.676   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.256  28.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.772  28.582   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.295  27.133   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      28.765  29.759   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      30.281  29.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.274  30.664   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      32.790  30.393   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      33.783  31.569   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      35.299  31.298   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.292  32.475   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.769  33.923   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.763  35.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.240  36.549   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.233  37.726   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.710  39.174   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.703  40.351   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.181  41.800   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.174  42.977   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.651  44.426   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.644  45.602   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.122  47.051   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      39.115  48.228   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.592  49.677   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.585  50.854   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.063  52.302   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.804  28.038   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      29.811  26.862   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      30.333  25.413   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      31.782  25.936   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      28.885  24.890   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      30.856  23.964   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      29.863  22.788   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.386  21.339   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      29.393  20.162   0.000  0.00  0.00           N+0
HETATM   51  H   UNK     0      29.758  30.936   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   42   51                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   21   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   21                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

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3D PDB for NP0338851 (PE(dm18:0/18:0))
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SMILES for NP0338851 (PE(dm18:0/18:0))
[H][C@@](COC=CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for NP0338851 (PE(dm18:0/18:0))
InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC41H82NO7P
Average Mass732.0660 Da
Monoisotopic Mass731.58289 Da
IUPAC Name(2-aminoethoxy)[(2R)-3-(octadec-1-en-1-yloxy)-2-(octadecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-3-(octadec-1-en-1-yloxy)-2-(octadecanoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC=CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C41H82NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1
InChI KeyPUIDBOSHDUSBPJ-RRHRGVEJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acylglycerophosphoethanolamines. These are glycerophosphoethanolamines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position,  and one 1Z-alkenyl chain attached through an ether linkage at the O1-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphoethanolamines  
Direct Parent1-(1Z-alkenyl),2-acylglycerophosphoethanolamines  
Alternative Parents
Substituents
  • 1-(1z-alkenyl),2-acylglycerophosphoethanolamine
    • 

  • Glycerol vinyl ether
    • 

  • Phosphoethanolamine
    • 

  • Fatty acid ester
    • 

  • Dialkyl phosphate
    • 

  • Fatty acyl
    • 

  • Alkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.32ALOGPS
logP12.62ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area117.31 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity209.75 m³·mol⁻¹ChemAxon
Polarizability93.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028106  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available