Mrv0541 02231221512D          

 55 54  0  0  1  0            999 V2000
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   17.8423   -8.8783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.2527   -8.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9579   -8.4712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.3650   -9.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.6630   -8.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3682   -8.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0734   -8.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4837   -8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293   -8.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2872   -8.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0017   -8.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4306   -8.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1451   -8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8596   -8.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5740   -8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2885   -8.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0030   -8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -8.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   -7.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238  -10.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -9.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528  -10.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -9.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9831  -10.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5430   -9.4581    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
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 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 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
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  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 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  2  0  0  0  0
 41 42  1  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  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007920

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h13,15,19-20,42H,6-12,14,16-18,21-41H2,1-5H3/b15-13-,20-19-/t42-/m1/s1

> <INCHI_KEY>
CGXBWJDAGMQUFG-MHJIJCEHSA-N

> <FORMULA>
C44H84NO8P

> <MOLECULAR_WEIGHT>
786.1134

> <EXACT_MASS>
785.593455181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.64778809075145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
9.168227725861586

> <ALOGPS_LOGS>
-7.58

> <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>
111.19

> <JCHEM_REFRACTIVITY>
236.50230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007920

> <GENERIC_NAME>
PC(14:1(9Z)/22:1(13Z))

$$$$