Mrv0541 02241203552D
43 43 0 0 0 0 999 V2000
3.8290 -12.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5436 -11.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 -12.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5439 -10.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9725 -11.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6868 -12.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4014 -11.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1158 -12.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4017 -10.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8304 -11.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5447 -12.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2593 -11.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9736 -12.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2596 -10.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6882 -11.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4026 -12.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1171 -11.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8315 -12.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1175 -10.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5461 -11.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2604 -12.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9750 -11.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6894 -12.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9753 -10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4039 -11.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1183 -12.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8329 -11.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5472 -12.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8332 -10.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2618 -11.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9762 -12.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6907 -11.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9758 -12.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4051 -12.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6902 -13.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4048 -12.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1197 -11.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1200 -10.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1191 -13.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8337 -12.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6911 -10.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6899 -14.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2613 -13.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 2 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 2 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
32 31 1 0 0 0 0
33 31 2 0 0 0 0
34 32 2 0 0 0 0
35 33 1 0 0 0 0
36 34 1 0 0 0 0
36 35 2 0 0 0 0
30 31 1 0 0 0 0
38 37 1 0 0 0 0
34 37 1 0 0 0 0
40 39 1 0 0 0 0
36 39 1 0 0 0 0
41 32 1 0 0 0 0
42 35 1 0 0 0 0
43 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028922
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C1OC
> <INCHI_IDENTIFIER>
InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+
> <INCHI_KEY>
DYOSCPIQEYRQEO-LPHQIWJTSA-N
> <FORMULA>
C39H60O4
> <MOLECULAR_WEIGHT>
592.8913
> <EXACT_MASS>
592.449160408
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
75.45062988037229
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
> <ALOGPS_LOGP>
8.49
> <JCHEM_LOGP>
11.591332405
> <ALOGPS_LOGS>
-6.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.153761006645082
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266548299637904
> <JCHEM_PKA_STRONGEST_BASIC>
-4.664919089384427
> <JCHEM_POLAR_SURFACE_AREA>
58.92
> <JCHEM_REFRACTIVITY>
191.24320000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.49e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ubiquinol-6
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028922
> <GENERIC_NAME>
Ubiquinol-6
$$$$