Mrv0541 02251201572D          

 57 56  0  0  1  0            999 V2000
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   -7.3528   10.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565    9.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5751    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2419    4.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6857    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2408    3.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    3.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    2.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8331    1.5953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3518    0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    1.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    0.4404    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437   -0.0782    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3269    0.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -0.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525   -0.5861    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3895   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2777   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8712   -4.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    0.8254    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
  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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 24 57  1  6  0  0  0
M  CHG  2  28  -1  33   1
M  END
> <DATABASE_ID>
FDB025562

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,24-26,29-32,44H,6-8,10,12-14,16,18-19,23,27-28,33-43H2,1-5H3/t44-/m1/s1

> <INCHI_KEY>
PXWMAVXORZYSKF-USYZEHPZSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
93.43313972176368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosa-5,8,11-trienoyloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
8.247756772528257

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467614

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219937966388

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.28730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(icosa-5,8,11-trienoyloxy)-2-(octadeca-6,9,12,15-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB025562

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z))

$$$$