Mrv0541 08141218062D
58 58 0 0 0 0 999 V2000
-12.8605 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 9.9000 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
-7.1447 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19 12 1 0 0 0 0
20 12 1 0 0 0 0
21 13 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 15 1 0 0 0 0
27 16 1 0 0 0 0
28 16 1 0 0 0 0
29 17 1 0 0 0 0
30 17 1 0 0 0 0
31 18 1 0 0 0 0
32 18 1 0 0 0 0
34 33 1 0 0 0 0
36 1 1 0 0 0 0
36 2 1 0 0 0 0
36 19 2 0 0 0 0
37 3 1 0 0 0 0
37 20 1 0 0 0 0
37 21 2 0 0 0 0
38 4 1 0 0 0 0
38 22 1 0 0 0 0
38 23 2 0 0 0 0
39 5 1 0 0 0 0
39 24 1 0 0 0 0
39 25 2 0 0 0 0
40 6 1 0 0 0 0
40 26 1 0 0 0 0
40 27 2 0 0 0 0
41 7 1 0 0 0 0
41 28 1 0 0 0 0
41 29 2 0 0 0 0
42 8 1 0 0 0 0
42 30 1 0 0 0 0
42 31 2 0 0 0 0
43 9 1 0 0 0 0
43 32 1 0 0 0 0
43 33 2 0 0 0 0
44 10 1 0 0 0 0
45 34 1 0 0 0 0
45 44 2 0 0 0 0
46 35 1 0 0 0 0
46 44 1 0 0 0 0
47 35 2 0 0 0 0
48 45 1 0 0 0 0
48 47 1 0 0 0 0
49 46 1 0 0 0 0
50 48 1 0 0 0 0
51 11 1 0 0 0 0
51 47 1 0 0 0 0
52 21 1 0 0 0 0
53 23 1 0 0 0 0
54 25 1 0 0 0 0
55 27 1 0 0 0 0
56 29 1 0 0 0 0
57 31 1 0 0 0 0
58 33 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001566
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)C=C(OC)C1O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C48H76O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,46,48-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+
> <INCHI_KEY>
GCGITSVDDBZRNB-KFSSTAEESA-N
> <FORMULA>
C48H76O3
> <MOLECULAR_WEIGHT>
701.1152
> <EXACT_MASS>
700.579446298
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
90.98553291519659
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-diol
> <ALOGPS_LOGP>
8.72
> <JCHEM_LOGP>
12.555610031333334
> <ALOGPS_LOGS>
-6.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.200370025889306
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.242070289981047
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1901149722334035
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
233.58950000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.46e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-diol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21157
> <GENERIC_NAME>
2-Octaprenyl-3-methyl-6-methoxy-1,4-benzoquinol
$$$$