Mrv1652305271900322D          

 33 34  0  0  0  0            999 V2000
   26.4422  -11.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4422   -8.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686  -10.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5831  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7265  -10.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2976  -10.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0120  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1541  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4410  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4397  -10.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7252  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8686  -11.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1555  -10.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7265  -11.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0107  -10.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8699  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0107  -11.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5844  -10.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2989  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5844  -11.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0133  -10.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7278  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7278   -9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4422  -10.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1568  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1568   -9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4422   -9.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0133   -9.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8942  -10.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8942   -9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6418  -10.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6418   -9.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB012357

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+

> <INCHI_KEY>
MBWXNTAXLNYFJB-LKUDQCMESA-N

> <FORMULA>
C31H46O2

> <MOLECULAR_WEIGHT>
450.6957

> <EXACT_MASS>
450.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.796606195944925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
8.48

> <JCHEM_LOGP>
9.696445808333333

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343412034619

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
142.95679999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin k1

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012357

> <GENERIC_NAME>
Phytomenadione

$$$$