Mrv1533005141512312D
30 30 0 0 0 0 999 V2000
4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 4 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
19 26 1 0 0 0 0
26 27 1 0 0 0 0
21 28 1 0 0 0 0
6 29 1 0 0 0 0
2 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030297
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=CC(O)=C(C)C(C)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3
> <INCHI_KEY>
SUFZKUBNOVDJRR-UHFFFAOYSA-N
> <FORMULA>
C28H48O2
> <MOLECULAR_WEIGHT>
416.69
> <EXACT_MASS>
416.365430786
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
54.07963098449143
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3-dimethyl-5-(3,7,11,15-tetramethylhexadec-2-en-1-yl)benzene-1,4-diol
> <ALOGPS_LOGP>
8.65
> <JCHEM_LOGP>
10.317406219666667
> <ALOGPS_LOGS>
-6.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.849670687019797
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.01935979116185
> <JCHEM_PKA_STRONGEST_BASIC>
-5.881275504069717
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
133.20279999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.26e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5-(3,7,11,15-tetramethylhexadec-2-en-1-yl)benzene-1,4-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030297
> <GENERIC_NAME>
2,3-dimethyl-6-phytyl-1,4-benzoquinol
$$$$