Mrv1572004261619112D          

 60 59  0  0  1  0            999 V2000
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   32.9545    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9545    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2400    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2400    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    8.9052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.6664    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    8.3013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1269    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    7.4763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0966    6.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3822    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0940    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    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  2  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  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  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  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
 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
 43 52  1  1  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 15  1  0  0  0  0
 55 17  1  0  0  0  0
 56 21  1  0  0  0  0
 57 23  1  0  0  0  0
 58 36  1  0  0  0  0
 59 39  1  0  0  0  0
 43 60  1  1  0  0  0
M  CHG  2  45   1  48  -1
M  END
> <DATABASE_ID>
CHEM040048

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCC(=O)O[C@]([H])(CO\C([H])=C(/[H])CCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,36,39,43H,6-14,16,18-20,22,24-35,37-38,40-42H2,1-5H3/b17-15+,23-21+,39-36+/t43-/m1/s1

> <INCHI_KEY>
PWPOLLAYFXIWOQ-HWFOJMDOSA-N

> <FORMULA>
C44H84NO7P

> <MOLECULAR_WEIGHT>
770.13

> <EXACT_MASS>
769.598541047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
96.56416664822311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(1E)-octadec-1-en-1-yloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
9.56100236686159

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
236.84080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1E)-octadec-1-en-1-yloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-18:0/18:2(9Z,12Z))

$$$$