Mrv0541 02231221562D          

 49 48  0  0  1  0            999 V2000
   16.2788   -8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5735   -8.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8684   -8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9839   -8.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1632   -8.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5735   -9.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6891   -8.0095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.0963   -8.7147    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2820   -7.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3943   -7.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8046   -7.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5098   -8.0095    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.1026   -8.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1624   -7.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2150   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -8.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -8.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896   -8.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0185   -8.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   -8.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619   -8.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8764   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5909   -8.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3053   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   -8.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7343   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4487   -8.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4487   -7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708   -9.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998   -9.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143   -9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4288   -9.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433   -9.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8577   -9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722   -9.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2867   -9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011   -9.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7156   -9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4301   -9.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1446   -9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8591   -9.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8591  -10.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3332   -8.8688    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  2  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  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  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  2  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  6  1  0  0  0  0
 47 48  2  0  0  0  0
  2 49  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0007999

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H72NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h13,15-16,18,36H,6-12,14,17,19-35H2,1-5H3/b15-13-,18-16-/t36-/m1/s1

> <INCHI_KEY>
WEVWHXAKLAWWAP-KQGJYXFZSA-N

> <FORMULA>
C38H72NO8P

> <MOLECULAR_WEIGHT>
701.9539

> <EXACT_MASS>
701.499554797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
83.9631349159176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
6.500815735861586

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
208.89630000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007999

> <GENERIC_NAME>
PC(16:1(9Z)/14:1(9Z))

$$$$