Mrv1652309042000342D          

 29 28  0  0  0  0            999 V2000
   -2.8083   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0958   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1816   -3.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -3.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0395   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9000   -4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2500   -4.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -3.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4208   -5.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
 12 16  1  0  0  0  0
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  6  9  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  1  0  0  0  0
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  7 10  1  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB005218

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H42O7P2/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/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+

> <INCHI_KEY>
ITPLBNCCPZSWEU-HMMYKYKNSA-N

> <FORMULA>
C20H42O7P2

> <MOLECULAR_WEIGHT>
456.4908

> <EXACT_MASS>
456.240576722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.42832537336117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
6.493185779666668

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406144385607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186921617796

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
117.9831

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytyl diphosphate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005218

> <GENERIC_NAME>
Phytyl diphosphate

$$$$