Mrv1572004261619072D          

 65 64  0  0  0  0            999 V2000
   31.0025    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4585   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2881    1.4882    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
   29.5736    1.9007    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
   28.8591    1.4882    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
   28.1447    1.9007    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
   27.4302    1.4882    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
   26.7157    1.9007    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
   26.0012    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868    1.9007    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
   25.2868    2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    1.9007    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
   21.7144    1.4882    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    0.6632    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    0.2507    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
   20.9999   -0.5743    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
   20.2855   -0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085   -6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460   -6.9533    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.8565   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -6.3493    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -5.5243    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4302    0.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157    2.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012    3.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    3.9632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    1.9007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -2.2243    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  2  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 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  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
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 38  2  0  0  0  0
 42 40  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 39  1  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 48 46  2  0  0  0  0
 51 41  1  0  0  0  0
 51 43  1  0  0  0  0
 52 42  1  0  0  0  0
 53 44  1  0  0  0  0
 54 45  1  0  0  0  0
 54 46  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 14  1  0  0  0  0
 57 16  1  0  0  0  0
 58 20  1  0  0  0  0
 59 22  1  0  0  0  0
 60 24  1  0  0  0  0
 61 25  1  0  0  0  0
 62 27  1  0  0  0  0
 63 29  1  0  0  0  0
 64 38  1  0  0  0  0
 65 41  1  0  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM040034

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,27,29,38,41,45H,6-13,15,17-19,21,23,26,28,30-37,39-40,42-44H2,1-5H3/b16-14+,22-20+,25-24+,29-27+,41-38-

> <INCHI_KEY>
DQZNSYOOQMCBDC-NKSJZUELSA-N

> <FORMULA>
C46H84NO7P

> <MOLECULAR_WEIGHT>
794.152

> <EXACT_MASS>
793.598541047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.17960117063694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
9.726296383528254

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075654562

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
248.27600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyloxy]-3-[(1Z)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-16:0/22:4(7Z,10Z,13Z,16Z))

$$$$