
  Mrv0541 02231218502D          

 24 23  0  0  0  0            999 V2000
    1.1693    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    0.5201    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066   -0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    1.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    0.5201    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000210

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+

> <INCHI_KEY>
VWFJDQUYCIWHTN-YFVJMOTDSA-N

> <FORMULA>
C15H28O7P2

> <MOLECULAR_WEIGHT>
382.3261

> <EXACT_MASS>
382.131026274

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94192721101666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.6167330606666663

> <ALOGPS_LOGS>
-3.68

> <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>
113.28999999999999

> <JCHEM_REFRACTIVITY>
96.73049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farnesyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$
