Showing NP-Card for (3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol (NP0247184)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-07 08:55:52 UTC | |||||||||||||||
| Updated at | 2022-09-07 08:55:52 UTC | |||||||||||||||
| NP-MRD ID | NP0247184 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol | |||||||||||||||
| Description | (3S,6E,11S,15S,19S,23S,27S,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. Based on a literature review very few articles have been published on (3S,6E,11S,15S,19S,23S,27S,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol. | |||||||||||||||
| Structure |  MOL for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol)
Mrv1652309072210552D
70 69 0 0 1 0 999 V2000
28.4625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0500 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2250 12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.2250 13.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2250 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4000 12.8605 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
25.1625 13.5749 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
25.1625 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9250 14.2894 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
22.6875 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.8605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.5605 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9895 12.4480 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
19.8000 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9750 11.4315 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
17.7375 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6105 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0395 9.5901 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
14.8500 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0250 8.5737 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
12.7875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 7.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 6.7322 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
9.9000 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 5.7158 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
7.8375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 3.8743 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
4.9500 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 2.8579 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
2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.0164 0.0000 O 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
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 6 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 1 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 1 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 1 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 1 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 1 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 1 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 1 0 0 0
50 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 1 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 1 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
M END
3D MOL for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol)3D SDF for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol)
Mrv1652309072210552D
70 69 0 0 1 0 999 V2000
28.4625 12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0500 12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2250 12.8605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.2250 13.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2250 12.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4000 12.8605 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
25.1625 13.5749 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
25.1625 15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9250 14.2894 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
22.6875 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 12.8605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.5605 13.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9895 12.4480 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
19.8000 12.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 10.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9750 11.4315 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
17.7375 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.6105 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0395 9.5901 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
14.8500 9.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0250 8.5737 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
12.7875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 7.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 6.7322 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
9.9000 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 5.7158 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
7.8375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 3.8743 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
4.9500 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 2.8579 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
2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.0164 0.0000 O 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
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 6 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 1 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 1 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 1 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 1 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 1 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 1 0 0 0
44 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 1 0 0 0
50 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 1 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 1 0 0 0
62 64 1 1 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
M END
> <DATABASE_ID>
NP0247184
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)=CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC\C(C)=C\CC[C@](C)(O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C60H116O10/c1-15-51(5,61)30-17-28-50(4)29-18-32-53(7,63)34-20-36-55(9,65)38-22-40-57(11,67)42-24-44-59(13,69)46-26-48-60(14,70)47-25-45-58(12,68)43-23-41-56(10,66)39-21-37-54(8,64)35-19-33-52(6,62)31-16-27-49(2)3/h15,27-28,61-70H,1,16-26,29-48H2,2-14H3/b50-28+/t51-,52-,53+,54-,55+,56-,57+,58-,59+,60-/m1/s1
> <INCHI_KEY>
UOLQNQFKWOZVQC-YBCYWMGHSA-N
> <FORMULA>
C60H116O10
> <MOLECULAR_WEIGHT>
997.578
> <EXACT_MASS>
996.856849935
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
125.07255992537841
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6E,11S,15S,19S,23S,27S,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol
> <JCHEM_LOGP>
10.35640193966667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.302362233319943
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.302362233319695
> <JCHEM_PKA_STRONGEST_BASIC>
-0.004374029567230875
> <JCHEM_POLAR_SURFACE_AREA>
202.29999999999998
> <JCHEM_REFRACTIVITY>
296.4144999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,11S,15S,19S,23S,27S,31S,35S,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol)PDB for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 53.130 22.673 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 52.360 24.006 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 50.820 24.006 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 50.820 25.546 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 50.820 22.466 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 49.280 24.006 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 48.510 25.340 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 46.970 25.340 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 46.200 26.674 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.970 28.007 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 44.660 26.674 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 43.890 25.340 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 42.350 25.340 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 41.580 24.006 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 40.246 24.776 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 42.914 23.236 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 40.810 22.673 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 39.270 22.673 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 38.500 21.339 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 36.960 21.339 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 36.960 22.879 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 36.960 19.799 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 35.420 21.339 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 34.650 20.005 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 33.110 20.005 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 32.340 18.672 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 31.006 19.442 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 33.674 17.902 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 31.570 17.338 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 30.030 17.338 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.260 16.004 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 27.720 16.004 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 27.720 17.544 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 27.720 14.464 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 26.180 16.004 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.410 14.670 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 23.870 14.670 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 23.100 13.337 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.766 14.107 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 24.434 12.567 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 22.330 12.003 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 20.790 12.003 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 20.020 10.669 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 18.480 10.669 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 18.480 12.209 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 18.480 9.129 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 16.940 10.669 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 16.170 9.336 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.630 9.336 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.860 8.002 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 12.526 8.772 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 15.194 7.232 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 13.090 6.668 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 11.550 6.668 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 10.780 5.335 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.240 5.335 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.240 6.875 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 9.240 3.795 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 7.700 5.335 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.930 4.001 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.390 4.001 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.620 2.667 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 3.286 3.437 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 5.954 1.897 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 3.850 1.334 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 2.310 1.334 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 1.540 0.000 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.770 -1.334 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.770 1.334 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 23 CONECT 21 20 CONECT 22 20 CONECT 23 20 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 34 35 CONECT 33 32 CONECT 34 32 CONECT 35 32 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 41 CONECT 39 38 CONECT 40 38 CONECT 41 38 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 46 47 CONECT 45 44 CONECT 46 44 CONECT 47 44 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 52 53 CONECT 51 50 CONECT 52 50 CONECT 53 50 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 58 59 CONECT 57 56 CONECT 58 56 CONECT 59 56 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 64 65 CONECT 63 62 CONECT 64 62 CONECT 65 62 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 MASTER 0 0 0 0 0 0 0 0 70 0 138 0 END 3D PDB for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol)SMILES for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol)CC(C)=CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC\C(C)=C\CC[C@](C)(O)C=C INCHI for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol)InChI=1S/C60H116O10/c1-15-51(5,61)30-17-28-50(4)29-18-32-53(7,63)34-20-36-55(9,65)38-22-40-57(11,67)42-24-44-59(13,69)46-26-48-60(14,70)47-25-45-58(12,68)43-23-41-56(10,66)39-21-37-54(8,64)35-19-33-52(6,62)31-16-27-49(2)3/h15,27-28,61-70H,1,16-26,29-48H2,2-14H3/b50-28+/t51-,52-,53+,54-,55+,56-,57+,58-,59+,60-/m1/s1 Structure for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol)
3D Structure for NP0247184 ((3s,6e,11s,15s,19s,23s,27s,31s,35s,39s,43s)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,11,15,19,23,27,31,35,39,43-decol) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C60H116O10 | |||||||||||||||
| Average Mass | 997.5780 Da | |||||||||||||||
| Monoisotopic Mass | 996.85685 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC(C)=CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC[C@@](C)(O)CCC\C(C)=C\CC[C@](C)(O)C=C | |||||||||||||||
| InChI Identifier | InChI=1S/C60H116O10/c1-15-51(5,61)30-17-28-50(4)29-18-32-53(7,63)34-20-36-55(9,65)38-22-40-57(11,67)42-24-44-59(13,69)46-26-48-60(14,70)47-25-45-58(12,68)43-23-41-56(10,66)39-21-37-54(8,64)35-19-33-52(6,62)31-16-27-49(2)3/h15,27-28,61-70H,1,16-26,29-48H2,2-14H3/b50-28+/t51-,52-,53+,54-,55+,56-,57+,58-,59+,60-/m1/s1 | |||||||||||||||
| InChI Key | UOLQNQFKWOZVQC-YBCYWMGHSA-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 polyterpenoids. These are terpenoids consisting of more than eight isoprene units. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||
| Class | Prenol lipids | |||||||||||||||
| Sub Class | Polyterpenoids | |||||||||||||||
| Direct Parent | Polyterpenoids | |||||||||||||||
| Alternative Parents | ||||||||||||||||
| Substituents |
| |||||||||||||||
| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||
| External Descriptors | Not Available | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| 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 | 162988808 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
| |||||||||||||||
