Mrv1652305221920202D
30 31 0 0 0 0 999 V2000
7.1843 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8987 -6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7566 -6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6145 -6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3189 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4401 -5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9421 -6.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3277 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1856 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0435 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6132 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0422 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4711 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9000 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3290 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8152 -6.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7579 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0027 -6.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6617 -3.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8987 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7566 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6145 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8492 -4.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9098 -5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0973 -5.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1920 -4.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5670 -4.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4724 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0044 -4.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7546 -5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 8 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
17 10 1 0 0 0 0
18 16 1 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
20 11 1 0 0 0 0
21 3 1 0 0 0 0
21 12 1 0 0 0 0
21 13 1 0 0 0 0
22 4 1 0 0 0 0
22 14 1 0 0 0 0
22 15 1 0 0 0 0
23 5 1 0 0 0 0
23 19 1 0 0 0 0
24 6 1 0 0 0 0
25 16 1 0 0 0 0
25 24 2 0 0 0 0
26 19 2 0 0 0 0
26 24 1 0 0 0 0
27 23 2 0 0 0 0
27 25 1 0 0 0 0
28 7 1 0 0 0 0
28 17 1 0 0 0 0
28 18 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
30 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012381
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=CC(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)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3
> <INCHI_KEY>
WGVKWNUPNGFDFJ-UHFFFAOYSA-N
> <FORMULA>
C28H48O2
> <MOLECULAR_WEIGHT>
416.6795
> <EXACT_MASS>
416.36543078
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
54.03868291415948
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol
> <ALOGPS_LOGP>
8.81
> <JCHEM_LOGP>
9.994295870666667
> <ALOGPS_LOGS>
-7.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.47268342050907
> <JCHEM_PKA_STRONGEST_BASIC>
-4.852415884494152
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
130.33289999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.26e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
β-tocopherol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012381
> <GENERIC_NAME>
beta-Tocopherol
$$$$