Mrv0541 02231221502D          

 49 48  0  0  0  0            999 V2000
   17.5064  -10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8012  -10.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0960  -10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2116  -10.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3909  -10.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8012  -11.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9167  -10.0916    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.3239  -10.7968    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5096   -9.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6219   -9.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3271  -10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0323   -9.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7375  -10.0916    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.3303  -10.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2624   -9.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4426  -10.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882  -10.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1026  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171  -10.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461  -10.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750  -10.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3895  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1040  -10.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8184  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5329  -10.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2474  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9619  -10.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764  -10.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764   -9.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0841  -11.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3671  -11.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6500  -11.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9329  -11.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2159  -11.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989  -11.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7818  -11.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0762  -11.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591  -11.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420  -11.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9250  -11.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080  -11.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909  -11.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738  -11.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568  -11.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393  -11.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223  -11.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048  -11.7210    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  5  1  0  0  0  0
 30 31  2  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  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  1  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
  6 32  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007896

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC\C=C/OC(COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-39(38-48-49(43,44)47-36-34-41(3,4)5)37-46-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/b35-32-

> <INCHI_KEY>
RGTWJEUZOMLQFH-JCUPVDEDSA-N

> <FORMULA>
C40H80NO7P

> <MOLECULAR_WEIGHT>
718.0395

> <EXACT_MASS>
717.567240431

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
90.51859920523749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-({2-[(1Z)-octadec-1-en-1-yloxy]-3-(tetradecanoyloxy)propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
8.506571020194922

> <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>
-4.757862141822196

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
216.20360000000002

> <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>
BMDB0007896

> <GENERIC_NAME>
PC(14:0/P-18:0)

$$$$