Mrv1533006031519002D
72 72 0 0 0 0 999 V2000
-12.1460 21.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 21.8625 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
-10.0026 20.6250 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
-10.0026 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 19.3875 0.0000 H 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
-9.2881 18.5625 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
-8.5737 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 16.9125 0.0000 H 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 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
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
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 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 -0.4125 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
0.0000 0.8250 0.0000 C 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
-11.4315 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 25.9875 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 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
49 50 1 0 0 0 0
49 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
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 1 0 0 0 0
52 63 1 0 0 0 0
63 64 1 0 0 0 0
2 65 2 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001417
> <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])CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(O)C(OC)=C(OC)C1O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C59H94O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,56-57,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
> <INCHI_KEY>
GNZHTGOWPPDWPN-UPTCCGCDSA-N
> <FORMULA>
C59H94O4
> <MOLECULAR_WEIGHT>
867.397
> <EXACT_MASS>
866.715211507
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
114.20090267475987
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-diol
> <ALOGPS_LOGP>
9.23
> <JCHEM_LOGP>
15.31701907166667
> <ALOGPS_LOGS>
-6.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.539306021000485
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.907719204487105
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5793373131061745
> <JCHEM_POLAR_SURFACE_AREA>
58.92
> <JCHEM_REFRACTIVITY>
287.83820000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.85e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-diol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20619
> <GENERIC_NAME>
Ubiquinol-10
$$$$