Mrv0541 02231222152D          

 57 56  0  0  1  0            999 V2000
   17.8698   -8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1646   -9.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4595   -8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5750   -9.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543   -9.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1646   -9.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2802   -8.7167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.6873   -9.4218    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.8731   -8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9853   -8.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6905   -8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3957   -8.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1009   -8.7167    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.6937   -9.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7535   -7.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8061   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7516   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6095   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4675   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1819   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8964   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6109   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3254   -9.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0398   -8.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0398   -7.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041  -10.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -9.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330  -10.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475   -9.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619  -10.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8765   -9.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909   -9.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054  -10.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0199   -9.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343   -9.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4488  -10.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1633   -9.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8778   -9.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5923  -10.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3067   -9.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0212  -10.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7357   -9.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4502  -10.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4502  -11.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0520   -9.6054    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  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  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
 28 29  1  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  1  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  2  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>
BMDB0008271

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO8P/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/h15,17,21,24,29,31,44H,6-14,16,18-20,22-23,25-28,30,32-43H2,1-5H3/b17-15-,24-21-,31-29-/t44-/m1/s1

> <INCHI_KEY>
DLZPSAPMHALIOA-YNCVDBFYSA-N

> <FORMULA>
C46H86NO8P

> <MOLECULAR_WEIGHT>
812.1507

> <EXACT_MASS>
811.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
99.61855439012591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(icosanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
9.695443399194918

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160237391373

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
246.82090000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008271

> <GENERIC_NAME>
PC(20:0/18:3(6Z,9Z,12Z))

$$$$