PA(14:1(9Z)/15:1(9Z))
  Mrv1652307071619232D          

 42 41  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
   -7.2985    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0126    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8376    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5517    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2658    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
  -11.6941    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
   -7.8615   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5756   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2897   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0039   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7180   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4321   -0.3561    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
 27  5  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 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  2  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
M  END
> <DATABASE_ID>
YMDB13452

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H59O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(34)40-30(29-39-41(35,36)37)28-38-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,30H,3-9,14-29H2,1-2H3,(H2,35,36,37)/b12-10-,13-11-/t30-/m1/s1

> <INCHI_KEY>
TWEQLENCVWUKPW-OLFVASKPSA-N

> <FORMULA>
C32H59O8P

> <MOLECULAR_WEIGHT>
602.79

> <EXACT_MASS>
602.394755858

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.33539609649651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(9Z)-pentadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.49

> <JCHEM_LOGP>
9.821978442333332

> <ALOGPS_LOGS>
-6.48

> <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>
-6.744159310865215

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
167.002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-pentadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB13452

> <GENERIC_NAME>
PA(14:1(9Z)/15:1(9Z))

$$$$