
  Mrv0541 02231219092D          

 64 63  0  0  0  0            999 V2000
   26.9267   -8.8792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7586   -8.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9267   -8.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9336   -9.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5871   -8.8792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.5871   -8.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4121   -8.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5871   -9.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0500   -8.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6541   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2051   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6341   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7775   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0643   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7788   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3498   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3498   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9222   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6367   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2077   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2077   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3511   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7801   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4945   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0656   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0656   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2090   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6379   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3524   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9235   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9235   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0669   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4958   -8.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2103   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7814   -8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7814   -7.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33 30  1  0  0  0  0
 16 18  2  0  0  0  0
 33 34  1  0  0  0  0
 18 15  1  0  0  0  0
 32 35  1  0  0  0  0
  9  1  1  0  0  0  0
 18 19  1  0  0  0  0
 36 37  1  0  0  0  0
  1  2  1  0  0  0  0
 36 38  2  0  0  0  0
 38 35  1  0  0  0  0
 17 20  1  0  0  0  0
 38 39  1  0  0  0  0
 10 11  1  0  0  0  0
 37 40  1  0  0  0  0
  1  3  1  0  0  0  0
 21 22  1  0  0  0  0
 41 42  1  0  0  0  0
 10 12  2  0  0  0  0
 41 43  2  0  0  0  0
 43 40  1  0  0  0  0
 21 23  2  0  0  0  0
 43 44  1  0  0  0  0
 23 20  1  0  0  0  0
 42 45  1  0  0  0  0
  1  4  2  0  0  0  0
 23 24  1  0  0  0  0
 46 47  1  0  0  0  0
 12 13  1  0  0  0  0
 46 48  2  0  0  0  0
 48 45  1  0  0  0  0
 22 25  1  0  0  0  0
 48 49  1  0  0  0  0
  2  5  1  0  0  0  0
 47 50  1  0  0  0  0
 12 14  1  0  0  0  0
 26 27  1  0  0  0  0
 51 52  1  0  0  0  0
  5  6  1  0  0  0  0
 51 53  2  0  0  0  0
 53 50  1  0  0  0  0
 26 28  2  0  0  0  0
 53 54  1  0  0  0  0
 28 25  1  0  0  0  0
 52 55  1  0  0  0  0
 11 15  1  0  0  0  0
 28 29  1  0  0  0  0
 56 57  1  0  0  0  0
  5  7  1  0  0  0  0
 56 58  2  0  0  0  0
 58 55  1  0  0  0  0
 27 30  1  0  0  0  0
 58 59  1  0  0  0  0
  5  8  2  0  0  0  0
 57 60  1  0  0  0  0
 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 60  1  0  0  0  0
 31 33  2  0  0  0  0
 63 64  1  0  0  0  0
 62  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000394

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+

> <INCHI_KEY>
NTXGVHCCXVHYCL-RDQGWRCRSA-N

> <FORMULA>
C55H92O7P2

> <MOLECULAR_WEIGHT>
927.2623

> <EXACT_MASS>
926.631828322

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
114.76665829676878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
9.29

> <JCHEM_LOGP>
16.894447260666666

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
287.15130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecaprenyl pyrophosphate

> <JCHEM_VEBER_RULE>
0

$$$$
