Showing NP-Card for 3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol (NP0237728)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-06 20:57:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-06 20:57:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0237728 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CTK8H5438 belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. 3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol is found in Myriophyllum verticillatum. CTK8H5438 is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol)
Mrv0541 04121512162D
66 65 0 0 0 0 999 V2000
30.9375 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5250 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7000 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2875 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4625 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0500 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2250 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8125 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5750 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1000 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 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
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4625 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9375 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
6 7 2 0 0 0 0
7 8 1 4 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 4 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 4 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 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 2 0 0 0 0
23 24 1 4 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 4 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 4 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 4 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 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 2 0 0 0 0
43 44 1 4 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 4 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 4 0 0 0
52 53 1 0 0 0 0
50 54 1 0 0 0 0
46 55 1 0 0 0 0
42 56 1 0 0 0 0
38 57 1 0 0 0 0
34 58 1 0 0 0 0
30 59 1 0 0 0 0
26 60 1 0 0 0 0
22 61 1 0 0 0 0
18 62 1 0 0 0 0
14 63 1 0 0 0 0
10 64 1 0 0 0 0
6 65 1 0 0 0 0
2 66 1 0 0 0 0
M END
3D MOL for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol)3D SDF for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol)
Mrv0541 04121512162D
66 65 0 0 0 0 999 V2000
30.9375 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5250 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7000 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2875 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4625 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0500 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2250 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8125 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5750 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1000 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 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
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9875 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4625 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9375 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
6 7 2 0 0 0 0
7 8 1 4 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 4 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 4 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 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 2 0 0 0 0
23 24 1 4 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 4 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 4 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 4 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 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 2 0 0 0 0
43 44 1 4 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 4 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 4 0 0 0
52 53 1 0 0 0 0
50 54 1 0 0 0 0
46 55 1 0 0 0 0
42 56 1 0 0 0 0
38 57 1 0 0 0 0
34 58 1 0 0 0 0
30 59 1 0 0 0 0
26 60 1 0 0 0 0
22 61 1 0 0 0 0
18 62 1 0 0 0 0
14 63 1 0 0 0 0
10 64 1 0 0 0 0
6 65 1 0 0 0 0
2 66 1 0 0 0 0
M END
> <DATABASE_ID>
NP0237728
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO
> <INCHI_IDENTIFIER>
InChI=1S/C65H106O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,51,66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3
> <INCHI_KEY>
LMKCLZXBCSKYHJ-UHFFFAOYSA-N
> <FORMULA>
C65H106O
> <MOLECULAR_WEIGHT>
903.562
> <EXACT_MASS>
902.824368033
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
120.02768475652161
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol
> <ALOGPS_LOGP>
9.81
> <JCHEM_LOGP>
20.759240321
> <ALOGPS_LOGS>
-6.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553
> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
313.0106999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol)PDB for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol)HEADER PROTEIN 12-APR-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-APR-15 0 HETATM 1 C UNK 0 57.750 33.342 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 56.980 32.008 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 55.440 32.008 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 54.670 30.675 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 53.130 30.675 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 52.360 29.341 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 50.820 29.341 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 50.050 28.007 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 48.510 28.007 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 47.740 26.674 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 46.200 26.674 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 45.430 25.340 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 43.890 25.340 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 43.120 24.006 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 41.580 24.006 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 40.810 22.673 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 39.270 22.673 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 38.500 21.339 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 36.960 21.339 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 36.190 20.005 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 34.650 20.005 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 33.880 18.672 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 32.340 18.672 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 31.570 17.338 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 30.030 17.338 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 29.260 16.004 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 27.720 16.004 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 26.950 14.670 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 25.410 14.670 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 24.640 13.337 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 23.100 13.337 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 22.330 12.003 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 20.790 12.003 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.020 10.669 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 18.480 10.669 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 17.710 9.336 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 16.170 9.336 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.400 8.002 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.860 8.002 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 13.090 6.668 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.550 6.668 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 10.780 5.335 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.240 5.335 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.470 4.001 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.930 4.001 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.160 2.667 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.620 2.667 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.850 1.334 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.310 1.334 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.540 0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.770 -1.334 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 0.000 -2.667 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 2.310 -1.334 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 6.930 1.334 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.550 4.001 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 16.170 6.668 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 20.790 9.336 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 25.410 12.003 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 30.030 14.670 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 34.650 17.338 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 39.270 20.005 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 43.890 22.673 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 48.510 25.340 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 53.130 28.007 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 57.750 30.675 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 66 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 65 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 64 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 63 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 62 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 61 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 60 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 59 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 58 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 57 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 56 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 55 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 54 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 CONECT 54 50 CONECT 55 46 CONECT 56 42 CONECT 57 38 CONECT 58 34 CONECT 59 30 CONECT 60 26 CONECT 61 22 CONECT 62 18 CONECT 63 14 CONECT 64 10 CONECT 65 6 CONECT 66 2 MASTER 0 0 0 0 0 0 0 0 66 0 130 0 END 3D PDB for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol)SMILES for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol)CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO INCHI for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol)InChI=1S/C65H106O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,51,66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3 Structure for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol)
3D Structure for NP0237728 (3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H106O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 903.5620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 902.82437 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaen-1-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H106O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,51,66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LMKCLZXBCSKYHJ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 157760 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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