PA(18:1(9Z)/22:1(13Z))
  Mrv1652303302022212D          

 53 52  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5516    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2657    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9799    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6940    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4081    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1222    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8364    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5505    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0365   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7506   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4647   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1788   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8929   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7179   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4320   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1462   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8603   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5744   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2885   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0027   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7168   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4309   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9  7  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31  5  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB003095

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17-19,23,41H,3-16,20-22,24-40H2,1-2H3,(H2,46,47,48)/b19-17-,23-18-/t41-/m1/s1

> <INCHI_KEY>
OQRJMJFABLLHHB-HKCQDWJSSA-N

> <FORMULA>
C43H81O8P

> <MOLECULAR_WEIGHT>
757.087

> <EXACT_MASS>
756.566906566

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.3564970250103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.74

> <JCHEM_LOGP>
14.712233757333333

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865181

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
217.613

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB003095

> <GENERIC_NAME>
PA(18:1(9Z)/22:1(13Z))

$$$$