Mrv0541 02241217542D          

 29 30  0  0  0  0            999 V2000
   -5.7174    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4324    1.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001299

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=CC(O)=CC(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+

> <INCHI_KEY>
ODADKLYLWWCHNB-QRCIITMISA-N

> <FORMULA>
C27H40O2

> <MOLECULAR_WEIGHT>
396.6053

> <EXACT_MASS>
396.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.084203427936906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
7.71

> <JCHEM_LOGP>
8.264136037333332

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.141674654386865

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852271747383606

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
127.8417

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001299

> <GENERIC_NAME>
d-Tocotrienol

$$$$