Mrv0541 02231221542D          

 50 49  0  0  0  0            999 V2000
   17.1636  -10.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4584  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532  -10.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8688  -10.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0480  -10.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4584  -11.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5740  -10.1610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.9812  -10.8662    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1669   -9.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2792   -9.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9845  -10.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6897   -9.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3949  -10.1610    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.9877  -10.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0476   -9.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1001  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4847  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1994  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9138  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3428  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0462  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7605  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4752  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1896  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9043  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6186  -10.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333  -10.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333   -9.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7413  -11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0242  -11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3071  -11.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900  -11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8729  -11.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1558  -11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4387  -11.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331  -11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160  -11.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988  -11.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817  -11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647  -11.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476  -11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304  -11.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134  -11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959  -11.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788  -11.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613  -11.3824    0.0000 C   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  0  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  2  0  0  0  0
 31  5  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  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  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
  6 33  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007964

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42(3,4)5)38-47-41(43)34-32-30-28-26-24-19-17-15-13-11-9-7-2/h20-21,33,36,40H,6-19,22-32,34-35,37-39H2,1-5H3/b21-20-,36-33-

> <INCHI_KEY>
YPWWLQPIEDWZQI-IMZFPPOWSA-N

> <FORMULA>
C41H80NO7P

> <MOLECULAR_WEIGHT>
730.0502

> <EXACT_MASS>
729.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
91.16982440683446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-3-(pentadecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
8.589218028528254

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
221.92120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007964

> <GENERIC_NAME>
PC(15:0/P-18:1(9Z))

$$$$