Mrv0541 02231222282D          

 57 56  0  0  1  0            999 V2000
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   24.4442   -8.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   25.8547   -8.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5599   -7.7351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9671   -8.4403    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   27.2651   -7.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9703   -7.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6756   -7.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3808   -7.7351    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   30.0860   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6012   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0303   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7448   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4594   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1739   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8884   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6029   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3175   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0320   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4610   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1756   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8902   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6046   -8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3192   -7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3192   -6.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827   -9.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2972   -8.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0117   -9.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7262   -9.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4408   -8.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1553   -9.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7297   -9.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7297  -10.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3611   -8.8695    0.0000 H   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  6  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  2  0  0  0  0
  6 55  1  0  0  0  0
  2 57  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008469

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C

> <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/h8-11,14-17,20-22,24-26,44H,6-7,12-13,18-19,23,27-43H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,24-21-,26-25-/t44-/m1/s1

> <INCHI_KEY>
YZDLAYXNMSGPND-HPZHWKLKSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.0872

> <EXACT_MASS>
803.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.0971872246558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.48

> <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>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091936305

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.28730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008469

> <GENERIC_NAME>
PC(20:4(8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z))

$$$$