Showing NP-Card for 3-demethylubiquinol-10 (NP0339826)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 23:44:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 23:44:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-demethylubiquinol-10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-Demethylubiquinol-10 belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group. 3-Demethylubiquinol-10 is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0339826 (3-demethylubiquinol-10)
Mrv1533005141521392D
62 62 0 0 0 0 999 V2000
-13.5749 25.9875 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
-12.1460 25.9875 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
-12.1460 24.3375 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
-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
-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
-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
-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
-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
-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
-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
-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
-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 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
1.4289 -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
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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 4 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 4 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 4 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 4 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
29 30 1 4 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
34 35 1 4 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
39 40 1 4 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 4 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 4 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
61 62 1 0 0 0 0
51 61 1 0 0 0 0
M END
3D SDF for NP0339826 (3-demethylubiquinol-10)
Mrv1533005141521392D
62 62 0 0 0 0 999 V2000
-13.5749 25.9875 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
-12.1460 25.9875 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
-12.1460 24.3375 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
-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
-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
-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
-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
-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
-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
-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
-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
-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 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
1.4289 -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
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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 4 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 4 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 4 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 4 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
29 30 1 4 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
34 35 1 4 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
39 40 1 4 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 4 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 4 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
61 62 1 0 0 0 0
51 61 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339826
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)58(62-13)57(61)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3
> <INCHI_KEY>
NNUPTRSALHLEEI-UHFFFAOYSA-N
> <FORMULA>
C58H90O4
> <MOLECULAR_WEIGHT>
851.354
> <EXACT_MASS>
850.683911378
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
152
> <JCHEM_AVERAGE_POLARIZABILITY>
108.65134428070834
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-3-methoxy-5-methylbenzene-1,2,4-triol
> <ALOGPS_LOGP>
9.61
> <JCHEM_LOGP>
18.084295449
> <ALOGPS_LOGS>
-6.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.914702648920366
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.931332601456123
> <JCHEM_PKA_STRONGEST_BASIC>
-4.724162939428399
> <JCHEM_POLAR_SURFACE_AREA>
69.92
> <JCHEM_REFRACTIVITY>
281.97130000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.84e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-3-methoxy-5-methylbenzene-1,2,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339826 (3-demethylubiquinol-10)HEADER PROTEIN 14-MAY-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-MAY-15 0 HETATM 1 C UNK 0 -25.340 48.510 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -24.006 47.740 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -22.673 48.510 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -24.006 46.200 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -22.673 45.430 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -22.673 43.890 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -21.339 43.120 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -20.005 43.890 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -21.339 41.580 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -20.005 40.810 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -20.005 39.270 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -18.672 38.500 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -17.338 39.270 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -18.672 36.960 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -17.338 36.190 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -17.338 34.650 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -16.004 33.880 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -14.670 34.650 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -16.004 32.340 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -14.670 31.570 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -14.670 30.030 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -13.337 29.260 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -12.003 30.030 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -13.337 27.720 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -12.003 26.950 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.003 25.410 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.669 24.640 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.336 25.410 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.669 23.100 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.336 22.330 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.336 20.790 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.002 20.020 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.668 20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.002 18.480 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.668 17.710 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.668 16.170 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.335 15.400 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.001 16.170 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.335 13.860 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.001 13.090 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.001 11.550 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.667 10.780 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.334 11.550 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.667 9.240 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.334 8.470 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.334 6.930 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 6.160 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.334 6.930 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 4.001 2.310 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 61 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 CONECT 56 54 57 59 CONECT 57 56 58 CONECT 58 57 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 62 51 CONECT 62 61 MASTER 0 0 0 0 0 0 0 0 62 0 124 0 END SMILES for NP0339826 (3-demethylubiquinol-10)COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1O INCHI for NP0339826 (3-demethylubiquinol-10)InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)58(62-13)57(61)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3 3D Structure for NP0339826 (3-demethylubiquinol-10) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H90O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 851.3540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 850.68391 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-3-methoxy-5-methylbenzene-1,2,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-(3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-3-methoxy-5-methylbenzene-1,2,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(O)C(C)=C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)58(62-13)57(61)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NNUPTRSALHLEEI-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenylbenzene-1,2-diols. Polyprenylbenzene-1,2-diols are compounds containing a polyisoprene chain attached to a catechol group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenylphenols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenylbenzene-1,2-diols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB030418 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||