Mrv0541 02231222172D          

 61 60  0  0  1  0            999 V2000
   18.0859  -11.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3807  -12.0702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6755  -11.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7911  -12.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9703  -12.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3807  -12.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4962  -11.6631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.9034  -12.3683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.0891  -10.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2014  -11.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9066  -11.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -11.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3169  -11.6631    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.9098  -12.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9696  -10.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0221  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1111  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2545  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6835  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3980  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1125  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8269  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414  -12.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2559  -11.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2559  -10.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0925  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5215  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2359  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6649  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3793  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0938  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5228  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2373  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9517  -12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6662  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6662  -14.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2386  -12.6206    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  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
 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  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 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>
BMDB0008315

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H98NO8P/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/h21,23,48H,6-20,22,24-47H2,1-5H3/b23-21-/t48-/m1/s1

> <INCHI_KEY>
ZOBCQAOOEOICKA-ZPFYZEQDSA-N

> <FORMULA>
C50H98NO8P

> <MOLECULAR_WEIGHT>
872.2888

> <EXACT_MASS>
871.703005629

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
110.82196538353182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-[(11Z)-icos-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
12.197561372528254

> <ALOGPS_LOGS>
-7.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
262.99170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
49

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008315

> <GENERIC_NAME>
PC(20:1(11Z)/22:0)

$$$$