Showing NP-Card for Controlin X (NP0341883)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-10-14 08:54:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-07-30 22:16:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0341883 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3371 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Controlin X | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Controlin X. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0341883 (Controlin X)
Mrv2104 01112309062D
69 72 0 0 1 0 999 V2000
19.3228 -5.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4064 -6.3663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7375 -6.8491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9849 -6.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8211 -7.6699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1521 -8.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3995 -7.8147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7305 -8.2975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8141 -9.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9779 -7.9596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3089 -8.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8943 -7.1388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1417 -6.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5633 -6.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4797 -5.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3159 -6.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5737 -8.0078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6573 -8.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4099 -9.1665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.0789 -8.6837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9953 -7.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8315 -9.0217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.5005 -8.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9151 -9.8425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.6677 -10.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3367 -9.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0893 -10.0356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7583 -9.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.6747 -8.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5109 -9.8907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.1799 -9.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5945 -10.7115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.3471 -11.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9255 -11.1943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0092 -12.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1729 -10.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2461 -10.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4935 -9.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8246 -10.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9082 -11.2908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2392 -11.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4866 -11.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8176 -11.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0650 -11.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3960 -12.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6434 -11.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9745 -12.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2218 -11.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5529 -12.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8003 -12.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1313 -12.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3787 -12.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7097 -12.6427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7933 -13.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9571 -12.3047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8735 -11.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5355 -12.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8665 -12.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3717 -13.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2149 -13.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6608 -11.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7444 -12.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4970 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5806 -13.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2427 -7.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1590 -6.7043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.8280 -6.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5806 -6.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 6 0 0 0
7 6 1 1 0 0 0
8 7 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
7 16 1 0 0 0 0
5 17 1 0 0 0 0
17 18 1 1 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
27 26 1 1 0 0 0
28 27 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
27 36 1 0 0 0 0
24 37 1 0 0 0 0
38 37 1 0 0 0 0
19 38 1 0 0 0 0
38 39 1 1 0 0 0
40 39 1 1 0 0 0
40 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 0 0 0 0
45 46 1 0 0 0 0
46 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 0 0 0 0
51 52 1 0 0 0 0
53 52 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 2 0 0 0 0
51 61 2 0 0 0 0
40 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
17 66 1 0 0 0 0
67 66 1 0 0 0 0
2 67 1 0 0 0 0
67 68 1 1 0 0 0
68 69 1 0 0 0 0
M END
3D SDF for NP0341883 (Controlin X)
Mrv2104 01112309062D
69 72 0 0 1 0 999 V2000
19.3228 -5.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4064 -6.3663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7375 -6.8491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9849 -6.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8211 -7.6699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1521 -8.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3995 -7.8147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7305 -8.2975 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8141 -9.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9779 -7.9596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3089 -8.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8943 -7.1388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1417 -6.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5633 -6.6560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4797 -5.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3159 -6.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5737 -8.0078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6573 -8.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4099 -9.1665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.0789 -8.6837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9953 -7.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8315 -9.0217 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.5005 -8.5389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9151 -9.8425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.6677 -10.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3367 -9.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0893 -10.0356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7583 -9.5528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.6747 -8.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5109 -9.8907 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.1799 -9.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5945 -10.7115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.3471 -11.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9255 -11.1943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0092 -12.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1729 -10.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2461 -10.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4935 -9.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8246 -10.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9082 -11.2908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2392 -11.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4866 -11.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8176 -11.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0650 -11.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3960 -12.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6434 -11.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9745 -12.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2218 -11.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5529 -12.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8003 -12.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1313 -12.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3787 -12.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7097 -12.6427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7933 -13.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9571 -12.3047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8735 -11.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5355 -12.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8665 -12.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3717 -13.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2149 -13.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6608 -11.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7444 -12.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4970 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5806 -13.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2427 -7.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1590 -6.7043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.8280 -6.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5806 -6.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 6 0 0 0
7 6 1 1 0 0 0
8 7 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
7 16 1 0 0 0 0
5 17 1 0 0 0 0
17 18 1 1 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
27 26 1 1 0 0 0
28 27 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
27 36 1 0 0 0 0
24 37 1 0 0 0 0
38 37 1 0 0 0 0
19 38 1 0 0 0 0
38 39 1 1 0 0 0
40 39 1 1 0 0 0
40 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 0 0 0 0
45 46 1 0 0 0 0
46 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 0 0 0 0
51 52 1 0 0 0 0
53 52 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
57 60 2 0 0 0 0
51 61 2 0 0 0 0
40 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
17 66 1 0 0 0 0
67 66 1 0 0 0 0
2 67 1 0 0 0 0
67 68 1 1 0 0 0
68 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0341883
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC[C@@H](CCCCCCCCCCC(=O)O[C@H](C)[C@@H](C)C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C46H82O23/c1-7-8-17-26(18-15-13-11-9-10-12-14-16-19-29(48)62-23(3)22(2)42(59)60-6)65-45-40(37(56)33(52)28(67-45)21-61-43-38(57)34(53)30(49)24(4)63-43)69-46-41(36(55)32(51)27(20-47)66-46)68-44-39(58)35(54)31(50)25(5)64-44/h22-28,30-41,43-47,49-58H,7-21H2,1-6H3/t22-,23-,24-,25+,26+,27-,28-,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41-,43-,44+,45-,46+/m1/s1
> <INCHI_KEY>
CZMVBOYXWVLSGT-NXQTVACRSA-N
> <FORMULA>
C46H82O23
> <MOLECULAR_WEIGHT>
1003.139
> <EXACT_MASS>
1002.5246889
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
107.1089165973124
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R)-4-methoxy-3-methyl-4-oxobutan-2-yl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate
> <JCHEM_LOGP>
0.846687060999999
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.290850558423902
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842569171009552
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486744308927617
> <JCHEM_POLAR_SURFACE_AREA>
348.97
> <JCHEM_REFRACTIVITY>
234.6344000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-4-methoxy-3-methyl-4-oxobutan-2-yl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0341883 (Controlin X)HEADER PROTEIN 11-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-JAN-23 0 HETATM 1 O UNK 0 36.069 -10.352 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 36.225 -11.884 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 34.977 -12.785 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 33.572 -12.154 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 35.133 -14.317 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 33.884 -15.218 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 32.479 -14.587 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 31.230 -15.489 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 31.386 -17.021 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 29.825 -14.858 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 28.577 -15.759 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 29.669 -13.326 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 28.265 -12.695 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 30.918 -12.425 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 30.762 -10.892 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 32.323 -13.055 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 36.538 -14.948 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 36.694 -16.480 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 38.099 -17.111 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 39.347 -16.210 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 39.191 -14.678 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 40.752 -16.841 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 42.001 -15.939 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 40.908 -18.373 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 42.313 -19.003 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 43.562 -18.102 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 44.967 -18.733 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 46.215 -17.832 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 46.059 -16.300 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 47.620 -18.463 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 48.869 -17.561 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 47.776 -19.995 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 49.181 -20.626 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 46.528 -20.896 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 46.684 -22.428 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 45.123 -20.265 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 39.659 -19.274 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 38.255 -18.643 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 37.006 -19.544 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 37.162 -21.076 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 35.913 -21.977 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 34.508 -21.347 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 33.260 -22.248 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 31.855 -21.617 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 30.606 -22.518 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 29.201 -21.887 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 27.952 -22.789 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 26.547 -22.158 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 25.299 -23.059 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 23.894 -22.428 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 22.645 -23.329 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 21.240 -22.698 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 19.991 -23.600 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 20.148 -25.132 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 18.587 -22.969 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.430 -21.437 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 17.338 -23.870 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 15.933 -23.239 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 14.684 -24.140 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 17.494 -25.402 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 22.801 -24.861 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 38.567 -21.707 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 38.723 -23.239 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 40.128 -23.870 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 40.284 -25.402 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 37.786 -14.047 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 37.630 -12.515 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 38.879 -11.613 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 40.284 -12.244 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 67 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 17 CONECT 6 5 7 CONECT 7 6 8 16 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 7 CONECT 17 5 18 66 CONECT 18 17 19 CONECT 19 18 20 38 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 25 37 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 36 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 27 CONECT 37 24 38 CONECT 38 37 19 39 CONECT 39 38 40 CONECT 40 39 41 62 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 61 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 60 CONECT 58 57 59 CONECT 59 58 CONECT 60 57 CONECT 61 51 CONECT 62 40 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 CONECT 66 17 67 CONECT 67 66 2 68 CONECT 68 67 69 CONECT 69 68 MASTER 0 0 0 0 0 0 0 0 69 0 144 0 END SMILES for NP0341883 (Controlin X)CCCC[C@@H](CCCCCCCCCCC(=O)O[C@H](C)[C@@H](C)C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O INCHI for NP0341883 (Controlin X)InChI=1S/C46H82O23/c1-7-8-17-26(18-15-13-11-9-10-12-14-16-19-29(48)62-23(3)22(2)42(59)60-6)65-45-40(37(56)33(52)28(67-45)21-61-43-38(57)34(53)30(49)24(4)63-43)69-46-41(36(55)32(51)27(20-47)66-46)68-44-39(58)35(54)31(50)25(5)64-44/h22-28,30-41,43-47,49-58H,7-21H2,1-6H3/t22-,23-,24-,25+,26+,27-,28-,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41-,43-,44+,45-,46+/m1/s1 3D Structure for NP0341883 (Controlin X) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H82O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1003.1390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1002.52469 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R)-4-methoxy-3-methyl-4-oxobutan-2-yl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R)-4-methoxy-3-methyl-4-oxobutan-2-yl (12S)-12-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC[C@@H](CCCCCCCCCCC(=O)O[C@H](C)[C@@H](C)C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H82O23/c1-7-8-17-26(18-15-13-11-9-10-12-14-16-19-29(48)62-23(3)22(2)42(59)60-6)65-45-40(37(56)33(52)28(67-45)21-61-43-38(57)34(53)30(49)24(4)63-43)69-46-41(36(55)32(51)27(20-47)66-46)68-44-39(58)35(54)31(50)25(5)64-44/h22-28,30-41,43-47,49-58H,7-21H2,1-6H3/t22-,23-,24-,25+,26+,27-,28-,30+,31+,32-,33-,34+,35-,36+,37+,38-,39-,40-,41-,43-,44+,45-,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CZMVBOYXWVLSGT-NXQTVACRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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