Showing NP-Card for 3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol (NP0154844)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-02 11:49:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-02 11:49:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0154844 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3,7,11,15,19,23,27,31,35,39,43-Undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol 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-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol is found in Phaeolepiota aurea. Based on a literature review very few articles have been published on 3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol)
Mrv1652309022213492D
67 66 0 0 0 0 999 V2000
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
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -2.8579 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
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 11.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 13.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 16.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 17.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 20.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 19.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 22.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 22.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 23.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 24.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 25.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 25.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 26.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 26.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 25.3085 0.0000 O 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 4 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 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 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
52 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
64 67 1 0 0 0 0
M END
3D MOL for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol)3D SDF for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol)
Mrv1652309022213492D
67 66 0 0 0 0 999 V2000
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
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -2.8579 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
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 11.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 14.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 13.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 16.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 17.5598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 20.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 19.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 22.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 22.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 23.2756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 24.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 25.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 25.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 26.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 26.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 25.3085 0.0000 O 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 4 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 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 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
52 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
58 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
64 67 1 0 0 0 0
M END
> <DATABASE_ID>
NP0154844
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(C)O)=CCCC(C)(O)C(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C55H110O12/c1-44(24-14-42-55(12,67)45(57)43-56)23-13-26-47(4,59)28-16-30-49(6,61)32-18-34-51(8,63)36-20-38-53(10,65)40-22-41-54(11,66)39-21-37-52(9,64)35-19-33-50(7,62)31-17-29-48(5,60)27-15-25-46(2,3)58/h24,45,56-67H,13-23,25-43H2,1-12H3
> <INCHI_KEY>
HTTGUNGOUNFGEH-UHFFFAOYSA-N
> <FORMULA>
C55H110O12
> <MOLECULAR_WEIGHT>
963.473
> <EXACT_MASS>
962.799728982
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
117.9487046154123
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol
> <ALOGPS_LOGP>
3.90
> <JCHEM_LOGP>
6.567047157333333
> <ALOGPS_LOGS>
-6.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.726484201685839
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.164629231097404
> <JCHEM_PKA_STRONGEST_BASIC>
-0.21173955287313595
> <JCHEM_POLAR_SURFACE_AREA>
242.75999999999996
> <JCHEM_REFRACTIVITY>
275.78099999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.78e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol)PDB for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol)HEADER PROTEIN 02-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-SEP-22 0 HETATM 1 C UNK 0 2.310 -1.334 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.540 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.770 -1.334 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.310 -1.334 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.080 -2.667 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.746 -3.437 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.414 -1.897 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.850 -4.001 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.080 -5.335 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.390 -4.001 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -6.160 -5.335 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 2.310 1.334 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.540 2.667 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.310 4.001 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.540 5.335 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.874 6.105 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 0.206 4.565 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 0.770 6.668 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.540 8.002 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.770 9.336 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.540 10.669 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.874 9.899 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 0.206 11.439 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 2.310 12.003 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.540 13.337 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.310 14.670 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.540 16.004 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.874 16.774 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 0.206 15.234 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 0.770 17.338 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.540 18.672 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.770 20.005 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 1.540 21.339 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.874 20.569 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 0.206 22.109 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 2.310 22.673 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 1.540 24.006 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.310 25.340 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 1.540 26.674 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.874 27.444 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 0.206 25.904 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 0.770 28.007 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 1.540 29.341 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.770 30.675 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 1.540 32.008 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.874 31.238 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 0.206 32.778 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 2.310 33.342 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.540 34.676 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.310 36.009 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 1.540 37.343 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.874 38.113 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 0.206 36.573 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 0.770 38.677 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 1.540 40.010 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.770 41.344 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 1.540 42.678 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.874 41.908 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 0.206 43.448 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 2.310 44.011 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.540 45.345 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.310 46.679 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 1.540 48.012 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.770 49.346 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 2.874 48.782 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 0.206 47.242 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 13 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 9 CONECT 7 6 CONECT 8 6 CONECT 9 6 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 CONECT 13 2 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 19 CONECT 17 16 CONECT 18 16 CONECT 19 16 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 30 31 CONECT 29 28 CONECT 30 28 CONECT 31 28 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 37 CONECT 35 34 CONECT 36 34 CONECT 37 34 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 42 43 CONECT 41 40 CONECT 42 40 CONECT 43 40 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 48 49 CONECT 47 46 CONECT 48 46 CONECT 49 46 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 54 55 CONECT 53 52 CONECT 54 52 CONECT 55 52 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 60 61 CONECT 59 58 CONECT 60 58 CONECT 61 58 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 66 67 CONECT 65 64 CONECT 66 64 CONECT 67 64 MASTER 0 0 0 0 0 0 0 0 67 0 132 0 END 3D PDB for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol)SMILES for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol)CC(CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(C)O)=CCCC(C)(O)C(O)CO INCHI for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol)InChI=1S/C55H110O12/c1-44(24-14-42-55(12,67)45(57)43-56)23-13-26-47(4,59)28-16-30-49(6,61)32-18-34-51(8,63)36-20-38-53(10,65)40-22-41-54(11,66)39-21-37-52(9,64)35-19-33-50(7,62)31-17-29-48(5,60)27-15-25-46(2,3)58/h24,45,56-67H,13-23,25-43H2,1-12H3 Structure for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol)
3D Structure for NP0154844 (3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H110O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 963.4730 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 962.79973 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracont-6-ene-1,2,3,11,15,19,23,27,31,35,39,43-dodecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(C)O)=CCCC(C)(O)C(O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H110O12/c1-44(24-14-42-55(12,67)45(57)43-56)23-13-26-47(4,59)28-16-30-49(6,61)32-18-34-51(8,63)36-20-38-53(10,65)40-22-41-54(11,66)39-21-37-52(9,64)35-19-33-50(7,62)31-17-29-48(5,60)27-15-25-46(2,3)58/h24,45,56-67H,13-23,25-43H2,1-12H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HTTGUNGOUNFGEH-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 | 162944179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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