Mrv0541 04141515322D          
 32 31  0  0  0  0            999 V2000
   -4.8947   -4.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947   -3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6572   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    4.3420    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4657    3.5170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8947    2.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    2.9131    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7677    1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    3.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    3.9295    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    2.5006    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -3.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -1.7861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  9  2  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 26 16  1  0  0  0  0
 28 21  2  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 24  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 11  1  0  0  0  0
 31 13  1  0  0  0  0
 32 15  1  0  0  0  0
M  CHG  3  22  -1  23  -1  25  -1
M  END
> <DATABASE_ID>
MMDBc0054036
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])COP([O-])(=O)OP([O-])([O-])=O)=C(\C)CCC=C(C)C
> <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)/p-3/b18-11+,19-13+,20-15+
> <INCHI_KEY>
OINNEUNVOZHBOX-QIRCYJPOSA-K
> <FORMULA>
C20H33O7P2
> <MOLECULAR_WEIGHT>
447.426
> <EXACT_MASS>
447.171798138
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
46.196966859910845
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (phosphonatooxy)phosphonate
> <ALOGPS_LOGP>
4.70
> <JCHEM_LOGP>
5.276447335666666
> <ALOGPS_LOGS>
-3.88
> <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>
121.78
> <JCHEM_REFRACTIVITY>
117.16799999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphonatooxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$