Mrv1533006031517192D
55 55 0 0 0 0 999 V2000
-9.2881 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 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
2.1434 -0.4125 0.0000 O 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
0.0000 0.0000 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
-8.5737 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 21.0375 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
5 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
40 47 1 0 0 0 0
2 48 2 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000619
> <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(O)C(O)=CC=C1)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+
> <INCHI_KEY>
YNPGYMZVNLIZLD-BQFKTQOQSA-N
> <FORMULA>
C46H70O2
> <MOLECULAR_WEIGHT>
655.064
> <EXACT_MASS>
654.537581494
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
118
> <JCHEM_AVERAGE_POLARIZABILITY>
85.1082998630339
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
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]benzene-1,2-diol
> <ALOGPS_LOGP>
9.71
> <JCHEM_LOGP>
14.712682097
> <ALOGPS_LOGS>
-6.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.66364501913478
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206229331960913
> <JCHEM_PKA_STRONGEST_BASIC>
-6.2954389183191966
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
220.8808
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.94e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-octaprenyl-6-hydroxyphenol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04117
> <GENERIC_NAME>
2-Octaprenyl-6-hydroxyphenol
$$$$