Mrv1652303302019572D          

 57 56  0  0  1  0            999 V2000
   12.6315  -13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0895   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749  -11.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039  -10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019  -11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315  -12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170  -12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170  -11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025  -10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025  -10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769  -10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519  -10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9435   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894  -11.0487    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9435   -6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144  -10.4447    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2290   -7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394   -9.6197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -9.6197    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -7.9697    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
 22 23  1  4  0  0  0
 24 21  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
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 40  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 38  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 45  2  0  0  0  0
 49 46  2  0  0  0  0
 52 42  1  0  0  0  0
 52 45  1  0  0  0  0
 53 41  1  0  0  0  0
 54 43  1  0  0  0  0
 44 55  1  6  0  0  0
 55 46  1  0  0  0  0
 56 50  2  0  0  0  0
 56 51  1  0  0  0  0
 56 53  1  0  0  0  0
 56 54  1  0  0  0  0
 44 57  1  6  0  0  0
M  CHG  2  47   1  51  -1
M  END
> <DATABASE_ID>
CDB001010

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,44H,6-19,21,23-43H2,1-5H3/t44-/m1/s1

> <INCHI_KEY>
PDGHHNMEFVJAAM-USYZEHPZSA-N

> <FORMULA>
C46H90NO8P

> <MOLECULAR_WEIGHT>
816.1825

> <EXACT_MASS>
815.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
102.83996317592747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(icos-11-enoyloxy)-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
10.419286712528253

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
244.58770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(icos-11-enoyloxy)-3-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001010

> <GENERIC_NAME>
PC(18:0/20:1(11Z))

$$$$