Structure #1
Mrv0541 02241207352D
43 43 0 0 0 0 999 V2000
11.4315 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -11.5500 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
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 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
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
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 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
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -11.1375 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
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 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
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
0.0000 0.8250 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
0.0000 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 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
-0.7145 -0.4125 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
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 29 1 0 0 0 0
4 30 1 0 0 0 0
5 31 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
9 42 1 0 0 0 0
10 43 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
18 12 1 4 0 0 0
12 19 1 0 0 0 0
20 13 1 4 0 0 0
13 21 1 0 0 0 0
22 14 1 4 0 0 0
14 23 1 0 0 0 0
24 15 1 4 0 0 0
15 25 1 0 0 0 0
16 28 2 0 0 0 0
17 29 1 0 0 0 0
18 29 2 0 0 0 0
19 30 1 0 0 0 0
20 30 2 0 0 0 0
21 31 1 0 0 0 0
22 31 2 0 0 0 0
23 32 1 0 0 0 0
24 32 2 0 0 0 0
25 33 1 0 0 0 0
26 27 1 4 0 0 0
26 33 2 0 0 0 0
27 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 40 2 0 0 0 0
37 39 1 0 0 0 0
37 41 2 0 0 0 0
38 39 2 0 0 0 0
38 42 1 0 0 0 0
39 43 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01493
> <DATABASE_NAME>
YMDB
> <SMILES>
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H58O4/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/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3
> <INCHI_KEY>
GXNFPEOUKFOTKY-UHFFFAOYSA-N
> <FORMULA>
C39H58O4
> <MOLECULAR_WEIGHT>
590.8754
> <EXACT_MASS>
590.433510344
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
73.45267887010665
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
> <ALOGPS_LOGP>
8.41
> <JCHEM_LOGP>
10.517271190999999
> <ALOGPS_LOGS>
-6.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.718903581971888
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
191.3948
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.25e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01493
> <GENERIC_NAME>
Ubiquinone 6
> <SYNONYMS>
(all-E)-2-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione; 2,3-dimethoxy-5-methyl-6-hexaprenyl-1,4-benzoquinone; Coenzyme Q6; Coenzyme Qq6; CoQ6; Ubiquinone 30; Ubiquinone 6; Ubiquinone Q6; Ubiquinone-6
$$$$