Np mrd loader

Showing NP-Card for PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)) (NP0338918)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 18:43:48 UTC
Updated at2024-09-11 18:43:49 UTC
NP-MRD IDNP0338918
Secondary Accession NumbersNone
Natural Product Identification
Common NamePC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z))
DescriptionPC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)), in particular, consists of one 1,11-octadecadienyl chain to the C-1 atom, and one 8Z,11Z,14Z,17Z-eicosapentaenoyl to the C-2 atom. In E. Coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338918 (PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)))


  Mrv0541 02251205362D          

 56 55  0  0  1  0            999 V2000
   -4.9500   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.6000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    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
  7  6  1  4  0  0  0
  7  8  2  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
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 21 56  1  6  0  0  0
M  CHG  2  25  -1  30   1
M  END
Download

3D MOL for NP0338918 (PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)))

Download
3D SDF for NP0338918 (PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)))

  Mrv0541 02251205362D          

 56 55  0  0  1  0            999 V2000
   -4.9500   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250    1.4289    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.0164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.6000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    2.1434    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
  7  6  1  4  0  0  0
  7  8  2  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
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 21 56  1  6  0  0  0
M  CHG  2  25  -1  30   1
M  END
> <DATABASE_ID>
NP0338918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC=CCCCCCCCCC=CCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/t45-/m1/s1

> <INCHI_KEY>
HPXHHJRUVZWLFU-WBVITSLISA-N

> <FORMULA>
C46H82NO7P

> <MOLECULAR_WEIGHT>
792.1195

> <EXACT_MASS>
791.582890495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.0672313417668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(icosa-8,11,14,17-tetraenoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
9.364374726861588

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587824

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
249.3926

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icosa-8,11,14,17-tetraenoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338918 (PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)))
Download
PDB for NP0338918 (PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)))
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      -9.240  29.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.010  28.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.240  26.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.010  25.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.240  24.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.010  22.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.240  21.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.010  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.240  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.010  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.240  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.700  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.930  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.700  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.930  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.700  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.930   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.700   8.002   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.930   6.668   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.390   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.620   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.390   4.001   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.930   4.001   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -7.700   2.667   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -6.366   1.897   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      -9.034   3.437   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.470   1.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.010   1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.780   0.000   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -12.320   0.000   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0     -12.320   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.320  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.860   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.080   5.335   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.310   4.001   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.770   4.001   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.080  -5.335   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.540  -8.002   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.310  -6.668   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      -3.850   4.001   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   34   56                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   21   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   21                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

Download
3D PDB for NP0338918 (PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)))
Download
SMILES for NP0338918 (PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)))
[H][C@@](COC=CCCCCCCCCC=CCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC
Download
INCHI for NP0338918 (PC(dm18:1(11Z)/20:4(8Z,11Z,14Z,17Z)))
InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/t45-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC46H82NO7P
Average Mass792.1195 Da
Monoisotopic Mass791.58289 Da
IUPAC Name(2-{[(2R)-2-(icosa-8,11,14,17-tetraenoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(icosa-8,11,14,17-tetraenoyloxy)-3-(octadeca-1,11-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COC=CCCCCCCCCC=CCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC
InChI Identifier
InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-37,39-40,42-44H2,1-5H3/t45-/m1/s1
InChI KeyHPXHHJRUVZWLFU-WBVITSLISA-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-acyl-glycerophosphocholines. These are glycerophosphocholines 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 ClassGlycerophosphocholines  
Direct Parent1-(1Z-alkenyl),2-acyl-glycerophosphocholines  
Alternative Parents
Substituents
  • 1-(1z-alkenyl),2-acyl-glycerophosphocholine
    • 

  • Phosphocholine
    • 

  • Glycerol vinyl ether
    • 

  • Fatty acid ester
    • 

  • Dialkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Fatty acyl
    • 

  • Quaternary ammonium salt
    • 

  • Tetraalkylammonium salt
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • 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
logP6.27ALOGPS
logP9.36ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area94.12 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity249.39 m³·mol⁻¹ChemAxon
Polarizability98.07 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 IDFDB028034  
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