Mrv1652309042000302D          

 29 28  0  0  0  0            999 V2000
10002.8771 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1622 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5920 9998.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4474 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3070 9999.0628    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10000.7304 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4474 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0219 9998.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.8931 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.7187 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0154 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7368 9999.0628    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3015 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3231 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.4558 9998.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.1485 9999.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5858 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8701 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5858 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1565 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4408 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7251 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0114 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7251 9999.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2958 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5821 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8664 9999.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1507 9998.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8664 9999.8875    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  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023377

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+

> <INCHI_KEY>
OINNEUNVOZHBOX-QIRCYJPOSA-N

> <FORMULA>
C20H36O7P2

> <MOLECULAR_WEIGHT>
450.4432

> <EXACT_MASS>
450.19362653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.8204807988394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
5.276447335666666

> <ALOGPS_LOGS>
-4.99

> <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>
113.28999999999999

> <JCHEM_REFRACTIVITY>
120.5331

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geranylgeranyl diphosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023377

> <GENERIC_NAME>
Geranylgeranyl-PP

$$$$