Mrv1652309042000342D          

 39 38  0  0  0  0            999 V2000
   13.9485   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6630   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3775   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6630   -7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0919   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8065   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5209   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2353   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5209   -7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9499   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6642   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3787   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0933   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3787   -7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8078   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0906   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8051   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5196   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8051   -7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2340   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2327   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6616   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472   -7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3760   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8038   -8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   -7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5223   -8.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2372   -8.0932    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9519   -8.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8233   -7.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6488   -7.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6668   -8.0932    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.2531   -7.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3857   -8.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0784   -7.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
  1 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 16 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 21 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 31 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005004

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)=CCC\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/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+

> <INCHI_KEY>
NGFSMHKFTZROKJ-MMSZMYIBSA-N

> <FORMULA>
C30H52O7P2

> <MOLECULAR_WEIGHT>
586.6772

> <EXACT_MASS>
586.318827042

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.36499667038598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
8.595875885666667

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
168.13830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005004

> <GENERIC_NAME>
all-trans-Hexaprenyl diphosphate

$$$$