
  Mrv0541 10241215472D          

 55 55  0  0  0  0            999 V2000
   32.9624   -4.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9624   -5.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -5.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -7.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -7.8296    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   35.2164   -7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   -7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914   -8.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6769   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9624  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480   -9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5335  -11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8190   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1046  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3901   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6756  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9612   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2467  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5322   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8177  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1033   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3888  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6743   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9599  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2454   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5309  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8164   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3875   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1020  -11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3914  -10.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1059   -9.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8203  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5348   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2493  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9637   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6782  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3927   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1072  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8216   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5361  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2506   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0756   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7900  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5045   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2190  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9335   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6479  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3624   -9.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  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
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 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
 47 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
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004115

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C44H85O10P/c1-4-5-6-24-29-39-33-40(39)30-25-20-16-14-18-22-27-32-44(48)54-42(37-53-55(49,50)52-35-41(46)34-45)36-51-43(47)31-26-21-17-13-11-9-7-8-10-12-15-19-23-28-38(2)3/h38-42,45-46H,4-37H2,1-3H3,(H,49,50)

> <INCHI_KEY>
QWIRCNVQIVUXTH-UHFFFAOYSA-N

> <FORMULA>
C44H85O10P

> <MOLECULAR_WEIGHT>
805.1135

> <EXACT_MASS>
804.588035452

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
99.00129391765877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)(2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <ALOGPS_LOGP>
8.52

> <JCHEM_LOGP>
12.668088900666667

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
220.95550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
