
  Mrv1572012091519032D          

 56 55  0  0  1  0            999 V2000
    2.7849    0.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0919    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    0.3437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9275   -0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    0.6481    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493    1.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    0.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.5557    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    1.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.3434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -0.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6533    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3674    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0816    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7957    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5098    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2240    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9381    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3926   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1067   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8208   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5350   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2491   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0741   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7882   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5023   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2165   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9306   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6447   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3588   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  1  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 11 16  1  6  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40  6  1  0  0  0  0
 41 40  2  0  0  0  0
 42 40  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006417

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H76O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-38(41)48-34-37(35-51-54(46,47)50-33-36(40)32-49-53(43,44)45)52-39(42)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16,36-37,40H,3-13,15,17-35H2,1-2H3,(H,46,47)(H2,43,44,45)/b16-14-/t36-,37-/m1/s1

> <INCHI_KEY>
VDRUHTQOVGTRGI-OAQISMCJSA-N

> <FORMULA>
C39H76O13P2

> <MOLECULAR_WEIGHT>
814.972

> <EXACT_MASS>
814.476116503

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.91778657091518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-3-(heptadecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
10.896132496333331

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040206143698935

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
211.89940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-3-(heptadecanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
