Mrv0541 02251201302D          

 55 54  0  0  0  0            999 V2000
   20.3871   -9.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1171   -9.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3070   -8.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0369   -8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2268   -7.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9567   -7.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1466   -6.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8766   -6.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0664   -6.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7964   -5.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9862   -5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7162   -4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061   -4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8259   -3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5558   -2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757   -1.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6655   -1.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153    0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651   -0.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6149   -0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7457   -0.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2858    0.4935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6622    1.0336    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9094   -0.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8259    1.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6360    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1761    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9862    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8303    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1422    2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7964    1.2730    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 20 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
 46 48  2  0  0  0  0
 46 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
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  CHG  2  47  -1  52   1
M  END
> <DATABASE_ID>
FDB025714

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCC=CCCCCCCC=COC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,25,27,31,33,38,41,45H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-37,39-40,42-44H2,1-5H3

> <INCHI_KEY>
USPBFZFHJPVLST-UHFFFAOYSA-N

> <FORMULA>
C46H80NO7P

> <MOLECULAR_WEIGHT>
790.1037

> <EXACT_MASS>
789.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.10757330143676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-1,9-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
9.00245307019492

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757929112

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
250.50920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(icosa-5,8,11,14,17-pentaenoyloxy)-2-(octadeca-1,9-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025714

> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(9Z))

$$$$