Mrv1572004261609102D          

 59 58  0  0  1  0            999 V2000
    8.8164   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5309    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    7.4763    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.8724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    1.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    4.3974    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  2  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  2  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 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  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
 35 34  1  0  0  0  0
 38 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41  3  1  0  0  0  0
 41  4  1  0  0  0  0
 41  5  1  0  0  0  0
 41 34  1  0  0  0  0
 42 39  2  0  0  0  0
 43 40  2  0  0  0  0
 46 36  1  0  0  0  0
 46 39  1  0  0  0  0
 47 35  1  0  0  0  0
 48 37  1  0  0  0  0
 38 49  1  1  0  0  0
 49 40  1  0  0  0  0
 50 44  2  0  0  0  0
 50 45  1  0  0  0  0
 50 47  1  0  0  0  0
 50 48  1  0  0  0  0
 51  8  1  0  0  0  0
 52 10  1  0  0  0  0
 53 13  1  0  0  0  0
 54 14  1  0  0  0  0
 55 15  1  0  0  0  0
 56 16  1  0  0  0  0
 57 19  1  0  0  0  0
 58 20  1  0  0  0  0
 38 59  1  1  0  0  0
M  CHG  2  41   1  45  -1
M  END
> <DATABASE_ID>
CHEM037232

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,13-16,19-20,38H,6-7,9,11-12,17-18,21-37H2,1-5H3/b10-8+,15-13+,16-14+,20-19+/t38-/m1/s1

> <INCHI_KEY>
BPBWECRGAITUAO-MWAGFEAWSA-N

> <FORMULA>
C40H72NO8P

> <MOLECULAR_WEIGHT>
725.989

> <EXACT_MASS>
725.49955528

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
86.21548446334558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
4.87

> <JCHEM_LOGP>
6.666109752528257

> <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>
111.19000000000001

> <JCHEM_REFRACTIVITY>
220.33150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(14:1(9Z)/18:3(9Z,12Z,15Z))

$$$$