Mrv0541 02241201242D          

 55 54  0  0  0  0            999 V2000
   23.9750   -3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2698   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5646   -3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6802   -4.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8595   -4.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2698   -4.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3854   -3.7589    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7925   -4.4640    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.9782   -3.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0905   -3.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7957   -3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5010   -3.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2061   -3.7589    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.7990   -4.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8588   -2.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9113   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1424   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4254   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7082   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2742   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5571   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8400   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1344   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7003   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9832   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5490   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8320   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150   -4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4091   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8380   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5525   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2670   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9815   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6960   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4105   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1250   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8395   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5539   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2684   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9829   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6973   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4119   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1264   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8409   -4.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5553   -5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5553   -6.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
  5 17  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
 41 42  2  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
 45 46  1  0  0  0  0
 46 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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54  6  1  0  0  0  0
 54 55  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0011224

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,38,41,45H,6-19,21,23-37,39-40,42-44H2,1-5H3/b22-20-,41-38-

> <INCHI_KEY>
CJDGKVVSPZVIEB-NYALRLSRSA-N

> <FORMULA>
C46H90NO7P

> <MOLECULAR_WEIGHT>
800.1831

> <EXACT_MASS>
799.645490751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
100.90080661383948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(13Z)-docos-13-enoyloxy]-3-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
10.812061353528257

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
244.92620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(13Z)-docos-13-enoyloxy]-3-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011224

> <GENERIC_NAME>
PC(P-16:0/22:1(13Z))

$$$$