Mrv0541 02231222032D          

 61 60  0  0  1  0            999 V2000
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   18.3039   -9.3988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5987   -8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7143   -9.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935   -9.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3039  -10.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4194   -8.9917    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.8266   -9.6968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.1246   -8.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8298   -8.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5350   -8.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2401   -8.9917    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8330   -9.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9453   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4619   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3199   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7488   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1777   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6067   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3212   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7501   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4646   -9.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1791   -8.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1791   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7288  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1578  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8736  -10.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5894  -11.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1912   -9.8510    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
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 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
 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>
BMDB0008091

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h17,19,48H,6-16,18,20-47H2,1-5H3/b19-17-/t48-/m1/s1

> <INCHI_KEY>
FPXADVQYVJYLOJ-IOVWWOAPSA-N

> <FORMULA>
C50H98NO8P

> <MOLECULAR_WEIGHT>
872.2888

> <EXACT_MASS>
871.703005629

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
111.14014067298345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(tetracosanoyloxy)propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.61

> <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>
BMDB0008091

> <GENERIC_NAME>
PC(18:1(11Z)/24:0)

$$$$