Mrv0541 02231221482D          

 47 46  0  0  1  0            999 V2000
   21.2681   -9.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5628  -10.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8577   -9.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9732  -10.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1525  -10.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5628  -10.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6784   -9.7087    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.0856  -10.4138    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.2713   -9.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3836   -9.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0887   -9.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7940   -9.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4991   -9.7087    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.0919  -10.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1517   -8.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2043  -10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1498  -10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8643   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5788  -10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2932   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0078  -10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7222   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4367  -10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1512   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8656  -10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5801   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2946  -10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0090   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7236  -10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4380   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4380   -8.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5602  -11.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2746  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9891  -11.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7036  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4181  -11.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8470  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5615  -11.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2760  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904  -11.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7049  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4194  -11.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1339  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8484  -11.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8484  -12.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4600  -10.9117    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  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
 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  2  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  6  1  0  0  0  0
 45 46  2  0  0  0  0
  2 47  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007867

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H70NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,34H,6-12,14,16-33H2,1-5H3/b15-13-/t34-/m1/s1

> <INCHI_KEY>
SNDOMDWDQRZWFS-NOLSVFIGSA-N

> <FORMULA>
C36H70NO8P

> <MOLECULAR_WEIGHT>
675.9167

> <EXACT_MASS>
675.483904733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
81.21929729964043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.973600062528253

> <ALOGPS_LOGS>
-7.24

> <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>
198.57770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007867

> <GENERIC_NAME>
PC(14:0/14:1(9Z))

$$$$