Mrv0541 02231222512D          

 61 60  0  0  1  0            999 V2000
   23.4582   -8.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7530   -9.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0479   -8.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1634   -9.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3427   -9.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7530  -10.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8686   -8.8051    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2757   -9.5102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.4615   -8.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5737   -8.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2789   -8.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9841   -8.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6893   -8.8051    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.2821   -9.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3419   -7.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3945   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7677   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9111   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6256   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3401   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0545   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7690   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4835   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1979   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9124   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6269   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3414   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0559   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7703   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4848   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1993   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9138   -9.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6282   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6282   -7.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6069  -10.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3214  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0359  -10.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7503  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4649  -10.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1793  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8938  -10.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6083  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3227  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0372  -10.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7517  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4662  -10.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1807  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8951  -10.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6096  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3241  -10.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0386  -10.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0386  -11.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6404   -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
 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 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  5  1  0  0  0  0
 40 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  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  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  2  0  0  0  0
  6 59  1  0  0  0  0
  2 61  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008795

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h20-22,28,48H,6-19,23-27,29-47H2,1-5H3/b22-20-,28-21-/t48-/m1/s1

> <INCHI_KEY>
RYDOABFPJPYSFY-JXSZFMCPSA-N

> <FORMULA>
C50H96NO8P

> <MOLECULAR_WEIGHT>
870.2729

> <EXACT_MASS>
869.687355565

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
109.41070192566582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
11.835639715861586

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
264.10830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008795

> <GENERIC_NAME>
PC(24:1(15Z)/18:1(9Z))

$$$$