Mrv1572004261619052D          

 61 60  0  0  0  0            999 V2000
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    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6980   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2855  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144  -10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289  -10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8730   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4276   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -3.9039    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.5710   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6980   -7.4763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.4276   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8730   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855  -10.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999  -12.9493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999  -10.4743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434  -10.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -8.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855  -10.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39 36  2  0  0  0  0
 40 38  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 37  1  0  0  0  0
 45  3  1  0  0  0  0
 45  4  1  0  0  0  0
 45  5  1  0  0  0  0
 45 38  1  0  0  0  0
 46 44  2  0  0  0  0
 49 39  1  0  0  0  0
 49 41  1  0  0  0  0
 50 40  1  0  0  0  0
 51 42  1  0  0  0  0
 52 43  1  0  0  0  0
 52 44  1  0  0  0  0
 53 47  2  0  0  0  0
 53 48  1  0  0  0  0
 53 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54 20  1  0  0  0  0
 55 22  1  0  0  0  0
 56 24  1  0  0  0  0
 57 25  1  0  0  0  0
 58 29  1  0  0  0  0
 59 31  1  0  0  0  0
 60 36  1  0  0  0  0
 61 39  1  0  0  0  0
M  CHG  2  45   1  48  -1
M  END
> <DATABASE_ID>
CHEM040026

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,36,39,43H,6-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b22-20+,25-24+,31-29+,39-36+

> <INCHI_KEY>
XWYIIYJIVUGRQE-BNYVQCGTSA-N

> <FORMULA>
C44H82NO7P

> <MOLECULAR_WEIGHT>
768.114

> <EXACT_MASS>
767.582890982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.5108868825911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({3-[(1E)-hexadec-1-en-1-yloxy]-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
9.199080710194918

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852833202

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743638601754

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
237.95740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({3-[(1E)-hexadec-1-en-1-yloxy]-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-16:0/20:3(5Z,8Z,11Z))

$$$$