Mrv1652303302019592D          

 59 58  0  0  1  0            999 V2000
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   23.4453    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8743    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8743   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5887   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5887   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8743   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8743   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4453   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8730   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9342   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7296   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -7.0638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.7296   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -6.4599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.0151   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -5.6349    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 11 13  1  4  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 17 19  1  4  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 23  1  4  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  2  0  0  0  0
 27 25  1  0  0  0  0
 26 28  1  4  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 43 42  1  0  0  0  0
 46 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 40  1  0  0  0  0
 48 41  1  0  0  0  0
 49  3  1  0  0  0  0
 49  4  1  0  0  0  0
 49  5  1  0  0  0  0
 49 42  1  0  0  0  0
 50 47  2  0  0  0  0
 51 48  2  0  0  0  0
 54 44  1  0  0  0  0
 54 47  1  0  0  0  0
 55 43  1  0  0  0  0
 56 45  1  0  0  0  0
 46 57  1  1  0  0  0
 57 48  1  0  0  0  0
 58 52  2  0  0  0  0
 58 53  1  0  0  0  0
 58 55  1  0  0  0  0
 58 56  1  0  0  0  0
 46 59  1  1  0  0  0
M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
FDB025407

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,46H,6-8,10,12-14,16,18-19,23-25,27-45H2,1-5H3/t46-/m1/s1

> <INCHI_KEY>
ZIQIWGNSQBOJMS-YACUFSJGSA-N

> <FORMULA>
C48H88NO8P

> <MOLECULAR_WEIGHT>
838.188

> <EXACT_MASS>
837.624755309

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.78572600026925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
10.222659072528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
257.1395

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docos-13-enoyloxy)-3-(octadeca-9,12,15-trienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025407

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/22:1(13Z))

$$$$