Showing NP-Card for Mycinamicin VIII (NP0014455)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:37:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014455 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mycinamicin VIII | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mycinamicin VIII is found in Micromonospora, Micromonospora griseorubida and Micromonospora griseorubida sp. nov. C-7-1. Mycinamicin VIII was first documented in 1989 (PMID: 2621167). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014455 (Mycinamicin VIII)
Mrv1652307042107073D
83 84 0 0 0 0 999 V2000
-5.9352 1.8154 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 2.2615 0.4427 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1591 1.7913 -0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8737 2.2482 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 3.2079 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 4.2428 -1.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 3.2892 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 2.3304 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3454 1.0642 0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3485 1.3223 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3389 -0.0449 0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5745 -0.2360 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 0.1879 1.0977 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3528 -0.9224 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 -1.4930 0.5104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2870 -1.7156 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 -0.6354 0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0285 0.8245 0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8591 1.6397 -0.2884 N 0 0 2 0 0 0 0 0 0 0 0 0
5.6550 1.5635 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2673 1.4904 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 1.1629 0.4558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4480 2.4056 1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 -1.2100 1.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0717 -1.7910 2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -2.3563 0.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3271 -2.2922 -0.9171 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1726 -2.4747 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 -3.3513 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 -4.4848 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -3.3501 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -2.6285 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 -1.6602 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 -0.3723 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 0.2870 -1.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4897 -0.2111 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 0.8547 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6349 1.8632 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3125 2.5711 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 2.1512 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 3.4007 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 2.1995 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 4.1981 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 2.4241 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 0.7702 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 2.3263 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 0.6004 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 1.2263 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 0.4546 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 0.6100 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -2.5158 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -0.8105 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -2.4429 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3391 -2.2433 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 -0.6787 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1510 -1.0503 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 0.9493 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 2.5830 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8394 0.8750 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 1.1672 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3687 0.8139 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7360 2.4536 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8335 1.0037 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 1.4281 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 2.1581 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -0.7935 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -0.9411 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -2.2748 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 -2.5244 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 -3.0841 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 -2.9435 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 -1.2726 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 -2.7547 -2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -3.3357 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4586 -1.5911 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2959 -4.0431 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 -2.9013 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 -1.9426 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 0.2350 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 0.0205 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1371 -0.5660 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 0.5521 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2582 -1.0846 -2.2404 H 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 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
12 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
15 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
19 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
11 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 3 1 0 0 0 0
22 13 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
2 40 1 0 0 0 0
2 41 1 0 0 0 0
3 42 1 6 0 0 0
7 43 1 0 0 0 0
8 44 1 0 0 0 0
9 45 1 6 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 49 1 1 0 0 0
13 50 1 1 0 0 0
15 51 1 1 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 1 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 6 0 0 0
23 65 1 0 0 0 0
24 66 1 1 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 6 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 6 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
M END
3D MOL for NP0014455 (Mycinamicin VIII)
RDKit 3D
83 84 0 0 0 0 0 0 0 0999 V2000
-5.9352 1.8154 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 2.2615 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 1.7913 -0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8737 2.2482 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 3.2079 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 4.2428 -1.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 3.2892 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 2.3304 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3454 1.0642 0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3485 1.3223 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3389 -0.0449 0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5745 -0.2360 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 0.1879 1.0977 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3528 -0.9224 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 -1.4930 0.5104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2870 -1.7156 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 -0.6354 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 0.8245 0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8591 1.6397 -0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6550 1.5635 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2673 1.4904 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 1.1629 0.4558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4480 2.4056 1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 -1.2100 1.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0717 -1.7910 2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -2.3563 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 -2.2922 -0.9171 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1726 -2.4747 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 -3.3513 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 -4.4848 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -3.3501 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -2.6285 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 -1.6602 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 -0.3723 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 0.2870 -1.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4897 -0.2111 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 0.8547 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6349 1.8632 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3125 2.5711 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 2.1512 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 3.4007 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 2.1995 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 4.1981 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 2.4241 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 0.7702 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 2.3263 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 0.6004 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 1.2263 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 0.4546 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 0.6100 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -2.5158 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -0.8105 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -2.4429 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3391 -2.2433 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 -0.6787 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1510 -1.0503 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 0.9493 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 2.5830 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8394 0.8750 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 1.1672 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3687 0.8139 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7360 2.4536 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8335 1.0037 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 1.4281 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 2.1581 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -0.7935 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -0.9411 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -2.2748 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 -2.5244 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 -3.0841 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 -2.9435 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 -1.2726 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 -2.7547 -2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -3.3357 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4586 -1.5911 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2959 -4.0431 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 -2.9013 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 -1.9426 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 0.2350 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 0.0205 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1371 -0.5660 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 0.5521 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2582 -1.0846 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 1 0
11 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
35 3 1 0
22 13 1 0
1 37 1 0
1 38 1 0
1 39 1 0
2 40 1 0
2 41 1 0
3 42 1 6
7 43 1 0
8 44 1 0
9 45 1 6
10 46 1 0
10 47 1 0
10 48 1 0
11 49 1 1
13 50 1 1
15 51 1 1
16 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
18 57 1 1
20 58 1 0
20 59 1 0
20 60 1 0
21 61 1 0
21 62 1 0
21 63 1 0
22 64 1 6
23 65 1 0
24 66 1 1
25 67 1 0
25 68 1 0
25 69 1 0
26 70 1 0
26 71 1 0
27 72 1 6
28 73 1 0
28 74 1 0
28 75 1 0
31 76 1 0
32 77 1 0
33 78 1 0
34 79 1 0
35 80 1 6
36 81 1 0
36 82 1 0
36 83 1 0
M END
3D SDF for NP0014455 (Mycinamicin VIII)
Mrv1652307042107073D
83 84 0 0 0 0 999 V2000
-5.9352 1.8154 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 2.2615 0.4427 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1591 1.7913 -0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8737 2.2482 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 3.2079 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 4.2428 -1.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 3.2892 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 2.3304 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3454 1.0642 0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3485 1.3223 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3389 -0.0449 0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5745 -0.2360 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 0.1879 1.0977 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3528 -0.9224 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 -1.4930 0.5104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2870 -1.7156 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 -0.6354 0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0285 0.8245 0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8591 1.6397 -0.2884 N 0 0 2 0 0 0 0 0 0 0 0 0
5.6550 1.5635 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2673 1.4904 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 1.1629 0.4558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4480 2.4056 1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 -1.2100 1.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0717 -1.7910 2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -2.3563 0.4157 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3271 -2.2922 -0.9171 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1726 -2.4747 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 -3.3513 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 -4.4848 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -3.3501 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -2.6285 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 -1.6602 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 -0.3723 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 0.2870 -1.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4897 -0.2111 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 0.8547 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6349 1.8632 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3125 2.5711 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 2.1512 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 3.4007 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 2.1995 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 4.1981 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 2.4241 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 0.7702 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 2.3263 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 0.6004 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 1.2263 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 0.4546 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 0.6100 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -2.5158 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -0.8105 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -2.4429 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3391 -2.2433 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 -0.6787 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1510 -1.0503 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 0.9493 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 2.5830 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8394 0.8750 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 1.1672 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3687 0.8139 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7360 2.4536 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8335 1.0037 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 1.4281 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 2.1581 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -0.7935 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -0.9411 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -2.2748 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 -2.5244 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 -3.0841 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 -2.9435 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 -1.2726 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 -2.7547 -2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -3.3357 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4586 -1.5911 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2959 -4.0431 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 -2.9013 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 -1.9426 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 0.2350 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 0.0205 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1371 -0.5660 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 0.5521 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2582 -1.0846 -2.2404 H 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 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
12 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
15 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
19 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
11 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 3 1 0 0 0 0
22 13 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
2 40 1 0 0 0 0
2 41 1 0 0 0 0
3 42 1 6 0 0 0
7 43 1 0 0 0 0
8 44 1 0 0 0 0
9 45 1 6 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 49 1 1 0 0 0
13 50 1 1 0 0 0
15 51 1 1 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 57 1 1 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 6 0 0 0
23 65 1 0 0 0 0
24 66 1 1 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 6 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 6 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014455
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])[C@@]([H])(O[C@@]2([H])[C@@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/b12-10-,13-11-,15-14-/t18-,19-,20-,21-,22+,23-,25-,27+,28+,29-/m1/s1
> <INCHI_KEY>
XUBWLMQSFCTODE-ZGLDMLPXSA-N
> <FORMULA>
C29H47NO6
> <MOLECULAR_WEIGHT>
505.696
> <EXACT_MASS>
505.340338237
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
56.64655851154158
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5R,6R,7R,9R,11Z,13Z,15R,16R)-6-{[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
> <ALOGPS_LOGP>
4.13
> <JCHEM_LOGP>
5.5930467376666675
> <ALOGPS_LOGS>
-4.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
17.739015424486293
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.832074511900373
> <JCHEM_PKA_STRONGEST_BASIC>
8.380998263737993
> <JCHEM_POLAR_SURFACE_AREA>
85.30000000000001
> <JCHEM_REFRACTIVITY>
144.9646
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5R,6R,7R,9R,11Z,13Z,15R,16R)-6-{[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014455 (Mycinamicin VIII)
RDKit 3D
83 84 0 0 0 0 0 0 0 0999 V2000
-5.9352 1.8154 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 2.2615 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 1.7913 -0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8737 2.2482 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 3.2079 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 4.2428 -1.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 3.2892 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 2.3304 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3454 1.0642 0.1467 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3485 1.3223 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3389 -0.0449 0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5745 -0.2360 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 0.1879 1.0977 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3528 -0.9224 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0873 -1.4930 0.5104 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2870 -1.7156 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 -0.6354 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 0.8245 0.5305 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8591 1.6397 -0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6550 1.5635 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2673 1.4904 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 1.1629 0.4558 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4480 2.4056 1.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 -1.2100 1.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0717 -1.7910 2.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6946 -2.3563 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3271 -2.2922 -0.9171 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1726 -2.4747 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 -3.3513 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 -4.4848 -1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -3.3501 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -2.6285 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1688 -1.6602 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 -0.3723 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1466 0.2870 -1.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4897 -0.2111 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 0.8547 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6349 1.8632 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3125 2.5711 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 2.1512 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 3.4007 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 2.1995 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3132 4.1981 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 2.4241 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 0.7702 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 2.3263 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 0.6004 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 1.2263 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 0.4546 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 0.6100 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 -2.5158 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -0.8105 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -2.4429 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3391 -2.2433 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 -0.6787 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1510 -1.0503 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3918 0.9493 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 2.5830 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8394 0.8750 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5758 1.1672 -2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3687 0.8139 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7360 2.4536 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8335 1.0037 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 1.4281 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 2.1581 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -0.7935 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -0.9411 3.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -2.2748 2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 -2.5244 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 -3.0841 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2516 -2.9435 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6430 -1.2726 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 -2.7547 -2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -3.3357 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4586 -1.5911 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2959 -4.0431 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6461 -2.9013 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0552 -1.9426 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6565 0.2350 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 0.0205 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1371 -0.5660 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 0.5521 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2582 -1.0846 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
18 22 1 0
22 23 1 0
11 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
35 3 1 0
22 13 1 0
1 37 1 0
1 38 1 0
1 39 1 0
2 40 1 0
2 41 1 0
3 42 1 6
7 43 1 0
8 44 1 0
9 45 1 6
10 46 1 0
10 47 1 0
10 48 1 0
11 49 1 1
13 50 1 1
15 51 1 1
16 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
18 57 1 1
20 58 1 0
20 59 1 0
20 60 1 0
21 61 1 0
21 62 1 0
21 63 1 0
22 64 1 6
23 65 1 0
24 66 1 1
25 67 1 0
25 68 1 0
25 69 1 0
26 70 1 0
26 71 1 0
27 72 1 6
28 73 1 0
28 74 1 0
28 75 1 0
31 76 1 0
32 77 1 0
33 78 1 0
34 79 1 0
35 80 1 6
36 81 1 0
36 82 1 0
36 83 1 0
M END
PDB for NP0014455 (Mycinamicin VIII)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.935 1.815 0.869 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.561 2.261 0.443 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.159 1.791 -0.926 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.874 2.248 -1.201 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.049 3.208 -0.772 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.900 4.243 -1.550 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.269 3.289 0.453 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.472 2.330 0.917 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.345 1.064 0.147 0.00 0.00 C+0 HETATM 10 C UNK 0 0.349 1.322 -1.197 0.00 0.00 C+0 HETATM 11 C UNK 0 0.339 -0.045 0.919 0.00 0.00 C+0 HETATM 12 O UNK 0 1.575 -0.236 0.361 0.00 0.00 O+0 HETATM 13 C UNK 0 2.649 0.188 1.098 0.00 0.00 C+0 HETATM 14 O UNK 0 3.353 -0.922 1.495 0.00 0.00 O+0 HETATM 15 C UNK 0 4.087 -1.493 0.510 0.00 0.00 C+0 HETATM 16 C UNK 0 3.287 -1.716 -0.751 0.00 0.00 C+0 HETATM 17 C UNK 0 5.291 -0.635 0.198 0.00 0.00 C+0 HETATM 18 C UNK 0 5.029 0.825 0.531 0.00 0.00 C+0 HETATM 19 N UNK 0 5.859 1.640 -0.288 0.00 0.00 N+0 HETATM 20 C UNK 0 5.655 1.563 -1.692 0.00 0.00 C+0 HETATM 21 C UNK 0 7.267 1.490 0.002 0.00 0.00 C+0 HETATM 22 C UNK 0 3.570 1.163 0.456 0.00 0.00 C+0 HETATM 23 O UNK 0 3.448 2.406 1.138 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.480 -1.210 1.269 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.072 -1.791 2.658 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.695 -2.356 0.416 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.327 -2.292 -0.917 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.173 -2.475 -1.951 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.297 -3.351 -1.225 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.774 -4.485 -1.574 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.744 -3.350 -1.206 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.559 -2.628 -0.461 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.169 -1.660 0.508 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.981 -0.372 0.255 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.147 0.287 -1.057 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.490 -0.211 -1.600 0.00 0.00 C+0 HETATM 37 H UNK 0 -5.944 0.855 1.416 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.635 1.863 0.021 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.313 2.571 1.620 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.796 2.151 1.202 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.680 3.401 0.311 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.910 2.200 -1.672 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.313 4.198 1.075 0.00 0.00 H+0 HETATM 44 H UNK 0 0.093 2.424 1.833 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.385 0.770 -0.092 0.00 0.00 H+0 HETATM 46 H UNK 0 0.834 2.326 -1.140 0.00 0.00 H+0 HETATM 47 H UNK 0 1.171 0.600 -1.379 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.347 1.226 -2.041 0.00 0.00 H+0 HETATM 49 H UNK 0 0.579 0.455 1.926 0.00 0.00 H+0 HETATM 50 H UNK 0 2.244 0.610 2.086 0.00 0.00 H+0 HETATM 51 H UNK 0 4.402 -2.516 0.857 0.00 0.00 H+0 HETATM 52 H UNK 0 3.174 -0.811 -1.376 0.00 0.00 H+0 HETATM 53 H UNK 0 3.896 -2.443 -1.372 0.00 0.00 H+0 HETATM 54 H UNK 0 2.339 -2.243 -0.554 0.00 0.00 H+0 HETATM 55 H UNK 0 5.546 -0.679 -0.880 0.00 0.00 H+0 HETATM 56 H UNK 0 6.151 -1.050 0.758 0.00 0.00 H+0 HETATM 57 H UNK 0 5.392 0.949 1.586 0.00 0.00 H+0 HETATM 58 H UNK 0 5.510 2.583 -2.158 0.00 0.00 H+0 HETATM 59 H UNK 0 4.839 0.875 -1.997 0.00 0.00 H+0 HETATM 60 H UNK 0 6.576 1.167 -2.166 0.00 0.00 H+0 HETATM 61 H UNK 0 7.369 0.814 0.887 0.00 0.00 H+0 HETATM 62 H UNK 0 7.736 2.454 0.324 0.00 0.00 H+0 HETATM 63 H UNK 0 7.833 1.004 -0.812 0.00 0.00 H+0 HETATM 64 H UNK 0 3.268 1.428 -0.587 0.00 0.00 H+0 HETATM 65 H UNK 0 3.398 2.158 2.103 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.495 -0.794 1.571 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.037 -0.941 3.355 0.00 0.00 H+0 HETATM 68 H UNK 0 0.894 -2.275 2.611 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.879 -2.524 2.910 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.352 -3.084 1.007 0.00 0.00 H+0 HETATM 71 H UNK 0 0.252 -2.943 0.336 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.643 -1.273 -1.113 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.618 -2.755 -2.938 0.00 0.00 H+0 HETATM 74 H UNK 0 0.455 -3.336 -1.643 0.00 0.00 H+0 HETATM 75 H UNK 0 0.459 -1.591 -2.000 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.296 -4.043 -1.915 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.646 -2.901 -0.597 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.055 -1.943 1.600 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.656 0.235 1.122 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.341 0.021 -1.761 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.137 -0.566 -0.780 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.957 0.552 -2.238 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.258 -1.085 -2.240 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 40 41 CONECT 3 2 4 35 42 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 43 CONECT 8 7 9 44 CONECT 9 8 10 11 45 CONECT 10 9 46 47 48 CONECT 11 9 12 24 49 CONECT 12 11 13 CONECT 13 12 14 22 50 CONECT 14 13 15 CONECT 15 14 16 17 51 CONECT 16 15 52 53 54 CONECT 17 15 18 55 56 CONECT 18 17 19 22 57 CONECT 19 18 20 21 CONECT 20 19 58 59 60 CONECT 21 19 61 62 63 CONECT 22 18 23 13 64 CONECT 23 22 65 CONECT 24 11 25 26 66 CONECT 25 24 67 68 69 CONECT 26 24 27 70 71 CONECT 27 26 28 29 72 CONECT 28 27 73 74 75 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 76 CONECT 32 31 33 77 CONECT 33 32 34 78 CONECT 34 33 35 79 CONECT 35 34 36 3 80 CONECT 36 35 81 82 83 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 2 CONECT 41 2 CONECT 42 3 CONECT 43 7 CONECT 44 8 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 13 CONECT 51 15 CONECT 52 16 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 20 CONECT 59 20 CONECT 60 20 CONECT 61 21 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 23 CONECT 66 24 CONECT 67 25 CONECT 68 25 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 28 CONECT 74 28 CONECT 75 28 CONECT 76 31 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 35 CONECT 81 36 CONECT 82 36 CONECT 83 36 MASTER 0 0 0 0 0 0 0 0 83 0 168 0 END SMILES for NP0014455 (Mycinamicin VIII)[H]O[C@]1([H])[C@@]([H])(O[C@@]2([H])[C@@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])[H] INCHI for NP0014455 (Mycinamicin VIII)InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/b12-10-,13-11-,15-14-/t18-,19-,20-,21-,22+,23-,25-,27+,28+,29-/m1/s1 3D Structure for NP0014455 (Mycinamicin VIII) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C29H47NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 505.6960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 505.34034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5R,6R,7R,9R,11Z,13Z,15R,16R)-6-{[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5R,6R,7R,9R,11Z,13Z,15R,16R)-6-{[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-5,7,9,15-tetramethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H]1OC(=O)\C=C/[C@@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)N(C)C)[C@H](C)C[C@@H](C)C(=O)\C=C/C=C\[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/b12-10-,13-11-,15-14-/t18-,19-,20-,21-,22+,23-,25-,27+,28+,29-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XUBWLMQSFCTODE-ZGLDMLPXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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