Np mrd loader

Showing NP-Card for PC(18:4(6Z,9Z,12Z,15Z)/dm18:0) (NP0338767)

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Record Information
Version2.0
Created at2024-09-11 17:37:42 UTC
Updated at2024-09-11 17:37:42 UTC
NP-MRD IDNP0338767
Secondary Accession NumbersNone
Natural Product Identification
Common NamePC(18:4(6Z,9Z,12Z,15Z)/dm18:0)
Description Based on a literature review very few articles have been published on PC(18:4(6Z,9Z,12Z,15Z)/dm18:0).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338767 (PC(18:4(6Z,9Z,12Z,15Z)/dm18:0))


  Mrv2104 05262320092D          

 53 52  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.8888    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    8.6033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6651    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    6.4599    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9046    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796    6.4599    0.0000 C   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
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 39 40  1  0  0  0  0
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 42 43  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  CHG  2  45  -1  50   1
M  END
Download

3D MOL for NP0338767 (PC(18:4(6Z,9Z,12Z,15Z)/dm18:0))

Download
3D SDF for NP0338767 (PC(18:4(6Z,9Z,12Z,15Z)/dm18:0))

  Mrv2104 05262320092D          

 53 52  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2387    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.8888    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921    8.6033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6651    8.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    6.4599    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9046    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796    6.4599    0.0000 C   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
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  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
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 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
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 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 20 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
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  CHG  2  45  -1  50   1
M  END
> <DATABASE_ID>
NP0338767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,36,39,43H,6-8,10,12-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3

> <INCHI_KEY>
FHDLSCQITSAFFT-UHFFFAOYNA-N

> <FORMULA>
C44H80NO7P

> <MOLECULAR_WEIGHT>
766.098

> <EXACT_MASS>
765.567240918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.7407216859278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[2-(octadec-1-en-1-yloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_LOGP>
8.837159053528255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405286

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7578621516935025

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
239.07399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[2-(octadec-1-en-1-yloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338767 (PC(18:4(6Z,9Z,12Z,15Z)/dm18:0))
Download
PDB for NP0338767 (PC(18:4(6Z,9Z,12Z,15Z)/dm18:0))
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      38.843  10.106   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      38.843  11.646   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.176  12.416   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.176  13.956   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      41.510  14.726   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      42.844  13.956   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      41.510  16.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.844  17.036   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.177  16.266   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.177  14.726   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.511  13.956   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.511  12.416   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      46.845  11.646   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.178  12.416   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      49.512  11.646   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.846  12.416   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.846  13.956   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.179  14.726   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      52.179  16.266   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      50.846  17.036   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.846  18.576   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      49.512  19.346   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      49.512  20.886   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.509  12.416   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      37.509  13.956   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      36.175  14.726   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      36.945  16.059   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      34.842  15.496   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      35.405  13.392   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      33.865  13.392   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.095  12.058   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      31.555  12.058   0.000  0.00  0.00           N+1
HETATM   51  C   UNK     0      31.555  13.598   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.555  10.518   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.015  12.058   0.000  0.00  0.00           C+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   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   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   20   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   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

Download
3D PDB for NP0338767 (PC(18:4(6Z,9Z,12Z,15Z)/dm18:0))
Download
SMILES for NP0338767 (PC(18:4(6Z,9Z,12Z,15Z)/dm18:0))
CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C
Download
INCHI for NP0338767 (PC(18:4(6Z,9Z,12Z,15Z)/dm18:0))
InChI=1/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,36,39,43H,6-8,10,12-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC44H80NO7P
Average Mass766.0980 Da
Monoisotopic Mass765.56724 Da
IUPAC Nametrimethyl(2-{[2-(octadec-1-en-1-yloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)azanium
Traditional Nametrimethyl(2-{[2-(octadec-1-en-1-yloxy)-3-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)azanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC=COC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-43(42-52-53(47,48)51-40-38-45(3,4)5)41-50-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,36,39,43H,6-8,10,12-14,16,18-20,22,24-26,28,30-35,37-38,40-42H2,1-5H3
InChI KeyFHDLSCQITSAFFT-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-acyl,2-(1z-alkenyl)-glycerophosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O1-position,  and one 1Z-alkenyl chain attached through an ether linkage at the O2-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphocholines  
Direct Parent1-acyl,2-(1Z-alkenyl)-glycerophosphocholines  
Alternative Parents
Substituents
  • 1-acyl,2-(1z-alkenyl)-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
logP8.84ChemAxon
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area94.12 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity239.07 m³·mol⁻¹ChemAxon
Polarizability93.74 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 IDNot Available
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