Mrv0541 02231221522D          

 49 48  0  0  0  0            999 V2000
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   17.3512  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7616  -10.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9409  -10.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3512  -11.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4668   -9.7872    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.8739  -10.4924    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.0597   -9.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1719   -9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8771   -9.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5823   -9.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2875   -9.7872    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.8803  -10.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9926  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7961   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3685   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0829  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7974   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5119  -10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2264   -9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2264   -8.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6341  -11.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9171  -11.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4830  -11.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3318  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6262  -11.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1921  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750  -11.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0409  -11.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068  -11.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894  -11.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723  -11.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549  -11.0086    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  2  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  2  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>
BMDB0007931

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO7P/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/h13,15,19-20,32,35,39H,6-12,14,16-18,21-31,33-34,36-38H2,1-5H3/b15-13-,20-19-,35-32-

> <INCHI_KEY>
LJBPTQCYACDIMR-WLTDODEOSA-N

> <FORMULA>
C40H76NO7P

> <MOLECULAR_WEIGHT>
714.0077

> <EXACT_MASS>
713.535940303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
87.29907309662822

> <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-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato}oxy)ethyl]azanium

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
7.782727706861589

> <ALOGPS_LOGS>
-7.40

> <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>
218.43680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0007931

> <GENERIC_NAME>
PC(14:1(9Z)/P-18:1(9Z))

$$$$