Mrv1652304202018432D          

 30 31  0  0  1  0            999 V2000
   -0.3062   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4111    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1255    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8372    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 29 28  1  0  0  0  0
 29  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  2  0  0  0  0
 11  5  1  0  0  0  0
 29 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB093543

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCC2=C(C)C(O)=CC(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1

> <INCHI_KEY>
FGYKUFVNYVMTAM-WAZJVIJMSA-N

> <FORMULA>
C28H42O2

> <MOLECULAR_WEIGHT>
410.642

> <EXACT_MASS>
410.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.53823825677026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,8-trimethyl-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>
8.777557426666668

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.472645241173256

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470234332536

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
132.88289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β tocotrienol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB093543

> <GENERIC_NAME>
β-tocotrienol

$$$$