Mrv0541 02231222102D          

 52 51  0  0  1  0            999 V2000
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   23.0575   -8.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3524   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4679   -8.1416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1731   -7.7345    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.5803   -8.4397    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.7660   -7.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8782   -7.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5834   -7.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2886   -7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9938   -7.7345    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.5866   -8.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6464   -6.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6990   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7866   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011   -8.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9300   -7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6445   -8.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3590   -7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0735   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7880   -8.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5025   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2169   -7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9314   -8.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6459   -7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3604   -8.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0749   -7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7893   -8.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5038   -7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2183   -8.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3512   -9.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6282   -8.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3429   -9.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3429  -10.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0038   -8.9965    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
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 13 16  1  0  0  0  0
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 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  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
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 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  2  0  0  0  0
 50  6  1  0  0  0  0
  2 52  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008198

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,39H,6-7,9,11-13,15,17-19,22-38H2,1-5H3/b10-8-,16-14-,21-20-/t39-/m1/s1

> <INCHI_KEY>
DVZYZHDJKHILNT-GZVVHSCDSA-N

> <FORMULA>
C41H76NO8P

> <MOLECULAR_WEIGHT>
742.0178

> <EXACT_MASS>
741.530854925

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.94435822958471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
7.47260007419492

> <ALOGPS_LOGS>
-7.41

> <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>
223.81590000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008198

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/15:0)

$$$$