Mrv0541 02231219102D          

 30 31  0  0  0  0            999 V2000
   16.7737   -8.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0592   -7.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013   -7.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434   -7.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2145  -12.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3894  -10.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000  -10.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303   -8.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7724   -8.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289   -9.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448   -8.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9158   -8.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868   -8.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579   -8.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6289   -8.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144  -12.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -9.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5019  -11.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519  -12.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0592   -8.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013   -8.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434   -8.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3894  -12.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769  -11.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394  -12.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769  -12.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519  -11.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144  -10.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3894  -13.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394  -10.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 23 26  2  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002431

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=CC(O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3

> <INCHI_KEY>
QUEDXNHFTDJVIY-UHFFFAOYSA-N

> <FORMULA>
C28H48O2

> <MOLECULAR_WEIGHT>
416.6795

> <EXACT_MASS>
416.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.12877250302162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
9.994295870666667

> <ALOGPS_LOGS>
-7.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.47046049456729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416276824937

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
130.33289999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.37e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002431

> <GENERIC_NAME>
gamma-Tocopherol

$$$$