Mrv0541 02231222222D          

 61 60  0  0  1  0            999 V2000
   18.2430   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378   -9.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8326   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9482   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1275   -9.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378  -10.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6534   -9.5711    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.0605  -10.2763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.2462   -8.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3585   -9.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0637   -9.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689   -9.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4741   -9.5711    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0669  -10.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1267   -8.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1792   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1248   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9841   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6985   -9.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4130   -9.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4130   -8.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2496  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8220  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5365  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9654  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6799  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3944  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1089  -10.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8233  -11.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8233  -12.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4153  -10.6858    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  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  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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008382

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,28,30,34,36,48H,6-19,24-27,29,31-33,35,37-47H2,1-5H3/b22-20-,23-21-,30-28-,36-34-/t48-/m1/s1

> <INCHI_KEY>
QLUBHBLHAFOGNI-FLBVHRRTSA-N

> <FORMULA>
C50H92NO8P

> <MOLECULAR_WEIGHT>
866.2411

> <EXACT_MASS>
865.656055437

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.22832036178758

> <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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
11.111796402528253

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
266.34150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008382

> <GENERIC_NAME>
PC(20:3(5Z,8Z,11Z)/22:1(13Z))

$$$$