
  Mrv1572012091519002D          

 55 54  0  0  1  0            999 V2000
   14.0374  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624  -24.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6872  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7126  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120  -24.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8354  -25.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878  -24.1595    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.9979  -23.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7775  -24.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0628  -23.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7380  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4131  -23.7697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0883  -24.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501  -25.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7261  -23.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9894  -23.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011  -23.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1211  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1211  -26.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4069  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6928  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9786  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193  -25.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334  -25.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975  -23.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854  -24.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287  -24.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 15 13  1  0  0  0  0
 12 16  1  1  0  0  0
 12 17  1  6  0  0  0
 18  6  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  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  5  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  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  1  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
M  END
> <DATABASE_ID>
M2MDB001449

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/t39-,40-/m1/s1

> <INCHI_KEY>
VRXBINAFDUHENA-XRSDMRJBSA-N

> <FORMULA>
C42H83O10P

> <MOLECULAR_WEIGHT>
779.09

> <EXACT_MASS>
778.572385871

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.84843129583761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy][(2R)-3-(heptadecanoyloxy)-2-(nonadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.60

> <JCHEM_LOGP>
12.715326179333335

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
213.71290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropoxy((2R)-3-(heptadecanoyloxy)-2-(nonadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
