Showing NP-Card for 9'-deacetoxymekongensine (NP0036055)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:19:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:07:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 9'-deacetoxymekongensine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 9'-deacetoxymekongensine is found in Maytenus mekongensis. 9'-deacetoxymekongensine was first documented in 2011 (Lhinhatrakool, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0036055 (9'-deacetoxymekongensine)
Mrv1652306202121193D
111116 0 0 0 0 999 V2000
-0.1304 5.4157 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5979 4.1094 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 3.9212 2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 3.1753 1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 1.8581 1.1137 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5811 0.8130 0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3430 1.3736 -0.7877 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0895 2.5642 -0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 2.8039 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 4.0886 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 2.0603 -2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 1.6142 -2.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6037 2.5820 -1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 3.8890 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 4.7253 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 4.3324 -2.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 0.2972 -2.4552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7547 -0.6482 -2.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -0.4707 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 0.4539 -4.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 -1.6372 -4.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1689 -1.2278 -5.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -2.1728 -3.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6372 -3.5538 -3.4609 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6537 -4.6374 -3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -4.9451 -5.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 -5.8853 -5.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -6.5456 -4.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -6.2246 -3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -5.2555 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 -4.9553 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -5.4695 -0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -4.0820 -1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -3.8099 0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1734 -2.4608 0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6771 -2.7037 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -1.4477 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -0.5268 0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8110 -1.2894 1.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6823 -0.5031 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -1.2223 2.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -2.4373 2.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 -0.3352 3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -0.8925 4.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -0.0977 5.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 1.2560 5.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 1.8152 4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5274 1.0222 3.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 -1.8493 1.8681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2340 -0.6968 2.5459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4578 -0.0982 3.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -0.7492 4.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 0.0368 5.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -1.8100 5.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 0.4298 1.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1126 1.5953 2.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 1.5436 2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 2.8221 3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 0.5969 2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -0.4074 -1.2893 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4142 0.1801 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2838 -1.7666 -1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 6.1543 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 5.2942 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 5.7731 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 1.5706 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 1.9357 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 0.6103 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 4.8842 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 4.3761 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 3.9567 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 1.9809 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 5.7753 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 4.6095 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 4.4310 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 0.4778 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5414 -2.4129 -4.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 -0.4212 -5.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 -2.0702 -5.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -0.8647 -6.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -1.4501 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -2.2364 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 -3.8340 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -3.5011 -4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -6.0983 -6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -7.2931 -5.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -6.7267 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 -3.7987 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -4.6399 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 -2.9801 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 -3.4973 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -1.8252 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -2.0977 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -1.9483 4.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 -0.5350 6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 1.8760 5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 2.8715 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 1.4851 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -2.6023 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 -1.1011 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 0.7347 5.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 0.5963 6.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 -0.6482 6.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 0.0683 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 2.7842 3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 2.9509 4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 3.6631 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 0.0286 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 -0.3420 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 1.2462 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 -2.1515 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
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26 25 2 0 0 0 0
23 21 1 0 0 0 0
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25 30 1 0 0 0 0
21 22 1 0 0 0 0
38 39 1 0 0 0 0
39 49 1 0 0 0 0
49 50 1 0 0 0 0
50 55 1 0 0 0 0
55 6 1 0 0 0 0
50 51 1 0 0 0 0
35 49 1 0 0 0 0
39 40 1 0 0 0 0
56 55 1 0 0 0 0
35 37 1 0 0 0 0
35 34 1 0 0 0 0
30 29 2 0 0 0 0
35 36 1 1 0 0 0
19 18 1 0 0 0 0
60 62 1 6 0 0 0
29 28 1 0 0 0 0
51 52 1 0 0 0 0
19 20 2 0 0 0 0
52 53 1 0 0 0 0
30 31 1 0 0 0 0
52 54 2 0 0 0 0
9 11 2 0 0 0 0
13 14 1 0 0 0 0
25 24 1 0 0 0 0
14 15 1 0 0 0 0
28 27 2 0 0 0 0
14 16 2 0 0 0 0
31 32 2 0 0 0 0
56 57 1 0 0 0 0
8 9 1 0 0 0 0
57 58 1 0 0 0 0
31 33 1 0 0 0 0
57 59 2 0 0 0 0
27 26 1 0 0 0 0
40 41 1 0 0 0 0
33 34 1 0 0 0 0
41 43 1 0 0 0 0
17 60 1 0 0 0 0
41 42 2 0 0 0 0
60 38 1 0 0 0 0
38 6 1 0 0 0 0
45 46 2 0 0 0 0
6 7 1 0 0 0 0
46 47 1 0 0 0 0
7 12 1 0 0 0 0
47 48 2 0 0 0 0
48 43 1 0 0 0 0
12 17 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
7 8 1 0 0 0 0
18 17 1 0 0 0 0
6 5 1 1 0 0 0
12 13 1 0 0 0 0
5 4 1 0 0 0 0
60 61 1 0 0 0 0
4 2 1 0 0 0 0
38 37 1 6 0 0 0
2 3 2 0 0 0 0
9 10 1 0 0 0 0
2 1 1 0 0 0 0
10 69 1 0 0 0 0
10 70 1 0 0 0 0
10 71 1 0 0 0 0
29 87 1 0 0 0 0
28 86 1 0 0 0 0
27 85 1 0 0 0 0
24 83 1 0 0 0 0
24 84 1 0 0 0 0
34 88 1 0 0 0 0
34 89 1 0 0 0 0
23 81 1 0 0 0 0
23 82 1 0 0 0 0
21 77 1 6 0 0 0
22 78 1 0 0 0 0
22 79 1 0 0 0 0
22 80 1 0 0 0 0
61108 1 0 0 0 0
61109 1 0 0 0 0
61110 1 0 0 0 0
17 76 1 6 0 0 0
12 72 1 6 0 0 0
7 68 1 6 0 0 0
50100 1 1 0 0 0
49 99 1 1 0 0 0
39 93 1 6 0 0 0
55104 1 6 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
36 92 1 0 0 0 0
62111 1 0 0 0 0
53101 1 0 0 0 0
53102 1 0 0 0 0
53103 1 0 0 0 0
15 73 1 0 0 0 0
15 74 1 0 0 0 0
15 75 1 0 0 0 0
58105 1 0 0 0 0
58106 1 0 0 0 0
58107 1 0 0 0 0
45 95 1 0 0 0 0
46 96 1 0 0 0 0
47 97 1 0 0 0 0
48 98 1 0 0 0 0
44 94 1 0 0 0 0
5 66 1 0 0 0 0
5 67 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
M END
3D MOL for NP0036055 (9'-deacetoxymekongensine)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
-0.1304 5.4157 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5979 4.1094 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 3.9212 2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 3.1753 1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 1.8581 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 0.8130 0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3430 1.3736 -0.7877 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0895 2.5642 -0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 2.8039 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 4.0886 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 2.0603 -2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 1.6142 -2.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6037 2.5820 -1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 3.8890 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 4.7253 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 4.3324 -2.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 0.2972 -2.4552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7547 -0.6482 -2.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -0.4707 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 0.4539 -4.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 -1.6372 -4.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1689 -1.2278 -5.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -2.1728 -3.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -3.5538 -3.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 -4.6374 -3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -4.9451 -5.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 -5.8853 -5.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -6.5456 -4.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -6.2246 -3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -5.2555 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 -4.9553 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -5.4695 -0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -4.0820 -1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -3.8099 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 -2.4608 0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6771 -2.7037 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -1.4477 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -0.5268 0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8110 -1.2894 1.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6823 -0.5031 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -1.2223 2.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -2.4373 2.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 -0.3352 3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -0.8925 4.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -0.0977 5.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 1.2560 5.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 1.8152 4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5274 1.0222 3.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 -1.8493 1.8681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2340 -0.6968 2.5459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4578 -0.0982 3.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -0.7492 4.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 0.0368 5.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -1.8100 5.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 0.4298 1.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1126 1.5953 2.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 1.5436 2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 2.8221 3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 0.5969 2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -0.4074 -1.2893 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4142 0.1801 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2838 -1.7666 -1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 6.1543 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 5.2942 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 5.7731 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 1.5706 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 1.9357 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 0.6103 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 4.8842 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 4.3761 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 3.9567 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 1.9809 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 5.7753 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 4.6095 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 4.4310 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 0.4778 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7833 -2.0702 -5.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -0.8647 -6.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -1.4501 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -2.2364 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 -3.8340 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -3.5011 -4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -6.0983 -6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -7.2931 -5.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -6.7267 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 -3.7987 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -4.6399 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 -2.9801 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 -3.4973 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -1.8252 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -2.0977 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -1.9483 4.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 -0.5350 6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 1.8760 5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 2.8715 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 1.4851 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -2.6023 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 -1.1011 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 0.7347 5.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 0.5963 6.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 -0.6482 6.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 0.0683 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 2.7842 3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 2.9509 4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 3.6631 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 0.0286 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 -0.3420 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 1.2462 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 -2.1515 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
24 23 1 0
26 25 2 0
23 21 1 0
21 19 1 0
25 30 1 0
21 22 1 0
38 39 1 0
39 49 1 0
49 50 1 0
50 55 1 0
55 6 1 0
50 51 1 0
35 49 1 0
39 40 1 0
56 55 1 0
35 37 1 0
35 34 1 0
30 29 2 0
35 36 1 1
19 18 1 0
60 62 1 6
29 28 1 0
51 52 1 0
19 20 2 0
52 53 1 0
30 31 1 0
52 54 2 0
9 11 2 0
13 14 1 0
25 24 1 0
14 15 1 0
28 27 2 0
14 16 2 0
31 32 2 0
56 57 1 0
8 9 1 0
57 58 1 0
31 33 1 0
57 59 2 0
27 26 1 0
40 41 1 0
33 34 1 0
41 43 1 0
17 60 1 0
41 42 2 0
60 38 1 0
38 6 1 0
45 46 2 0
6 7 1 0
46 47 1 0
7 12 1 0
47 48 2 0
48 43 1 0
12 17 1 0
43 44 2 0
44 45 1 0
7 8 1 0
18 17 1 0
6 5 1 1
12 13 1 0
5 4 1 0
60 61 1 0
4 2 1 0
38 37 1 6
2 3 2 0
9 10 1 0
2 1 1 0
10 69 1 0
10 70 1 0
10 71 1 0
29 87 1 0
28 86 1 0
27 85 1 0
24 83 1 0
24 84 1 0
34 88 1 0
34 89 1 0
23 81 1 0
23 82 1 0
21 77 1 6
22 78 1 0
22 79 1 0
22 80 1 0
61108 1 0
61109 1 0
61110 1 0
17 76 1 6
12 72 1 6
7 68 1 6
50100 1 1
49 99 1 1
39 93 1 6
55104 1 6
36 90 1 0
36 91 1 0
36 92 1 0
62111 1 0
53101 1 0
53102 1 0
53103 1 0
15 73 1 0
15 74 1 0
15 75 1 0
58105 1 0
58106 1 0
58107 1 0
45 95 1 0
46 96 1 0
47 97 1 0
48 98 1 0
44 94 1 0
5 66 1 0
5 67 1 0
1 63 1 0
1 64 1 0
1 65 1 0
M END
3D SDF for NP0036055 (9'-deacetoxymekongensine)
Mrv1652306202121193D
111116 0 0 0 0 999 V2000
-0.1304 5.4157 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5979 4.1094 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 3.9212 2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 3.1753 1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 1.8581 1.1137 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5811 0.8130 0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3430 1.3736 -0.7877 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0895 2.5642 -0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 2.8039 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 4.0886 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 2.0603 -2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 1.6142 -2.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6037 2.5820 -1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 3.8890 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 4.7253 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 4.3324 -2.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 0.2972 -2.4552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7547 -0.6482 -2.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -0.4707 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 0.4539 -4.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 -1.6372 -4.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1689 -1.2278 -5.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -2.1728 -3.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6372 -3.5538 -3.4609 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6537 -4.6374 -3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -4.9451 -5.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 -5.8853 -5.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -6.5456 -4.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -6.2246 -3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -5.2555 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 -4.9553 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -5.4695 -0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -4.0820 -1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -3.8099 0.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1734 -2.4608 0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6771 -2.7037 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -1.4477 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -0.5268 0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8110 -1.2894 1.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6823 -0.5031 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -1.2223 2.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -2.4373 2.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 -0.3352 3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -0.8925 4.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -0.0977 5.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 1.2560 5.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 1.8152 4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5274 1.0222 3.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 -1.8493 1.8681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2340 -0.6968 2.5459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4578 -0.0982 3.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -0.7492 4.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 0.0368 5.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -1.8100 5.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 0.4298 1.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1126 1.5953 2.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 1.5436 2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 2.8221 3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 0.5969 2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -0.4074 -1.2893 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4142 0.1801 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2838 -1.7666 -1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 6.1543 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 5.2942 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 5.7731 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 1.5706 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 1.9357 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 0.6103 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 4.8842 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 4.3761 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 3.9567 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 1.9809 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 5.7753 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 4.6095 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 4.4310 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 0.4778 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5414 -2.4129 -4.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 -0.4212 -5.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 -2.0702 -5.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -0.8647 -6.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -1.4501 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -2.2364 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 -3.8340 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -3.5011 -4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -6.0983 -6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -7.2931 -5.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -6.7267 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 -3.7987 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -4.6399 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 -2.9801 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 -3.4973 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -1.8252 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -2.0977 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -1.9483 4.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 -0.5350 6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 1.8760 5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 2.8715 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 1.4851 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -2.6023 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 -1.1011 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 0.7347 5.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 0.5963 6.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 -0.6482 6.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 0.0683 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 2.7842 3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 2.9509 4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 3.6631 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 0.0286 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 -0.3420 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 1.2462 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 -2.1515 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
24 23 1 0 0 0 0
26 25 2 0 0 0 0
23 21 1 0 0 0 0
21 19 1 0 0 0 0
25 30 1 0 0 0 0
21 22 1 0 0 0 0
38 39 1 0 0 0 0
39 49 1 0 0 0 0
49 50 1 0 0 0 0
50 55 1 0 0 0 0
55 6 1 0 0 0 0
50 51 1 0 0 0 0
35 49 1 0 0 0 0
39 40 1 0 0 0 0
56 55 1 0 0 0 0
35 37 1 0 0 0 0
35 34 1 0 0 0 0
30 29 2 0 0 0 0
35 36 1 1 0 0 0
19 18 1 0 0 0 0
60 62 1 6 0 0 0
29 28 1 0 0 0 0
51 52 1 0 0 0 0
19 20 2 0 0 0 0
52 53 1 0 0 0 0
30 31 1 0 0 0 0
52 54 2 0 0 0 0
9 11 2 0 0 0 0
13 14 1 0 0 0 0
25 24 1 0 0 0 0
14 15 1 0 0 0 0
28 27 2 0 0 0 0
14 16 2 0 0 0 0
31 32 2 0 0 0 0
56 57 1 0 0 0 0
8 9 1 0 0 0 0
57 58 1 0 0 0 0
31 33 1 0 0 0 0
57 59 2 0 0 0 0
27 26 1 0 0 0 0
40 41 1 0 0 0 0
33 34 1 0 0 0 0
41 43 1 0 0 0 0
17 60 1 0 0 0 0
41 42 2 0 0 0 0
60 38 1 0 0 0 0
38 6 1 0 0 0 0
45 46 2 0 0 0 0
6 7 1 0 0 0 0
46 47 1 0 0 0 0
7 12 1 0 0 0 0
47 48 2 0 0 0 0
48 43 1 0 0 0 0
12 17 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
7 8 1 0 0 0 0
18 17 1 0 0 0 0
6 5 1 1 0 0 0
12 13 1 0 0 0 0
5 4 1 0 0 0 0
60 61 1 0 0 0 0
4 2 1 0 0 0 0
38 37 1 6 0 0 0
2 3 2 0 0 0 0
9 10 1 0 0 0 0
2 1 1 0 0 0 0
10 69 1 0 0 0 0
10 70 1 0 0 0 0
10 71 1 0 0 0 0
29 87 1 0 0 0 0
28 86 1 0 0 0 0
27 85 1 0 0 0 0
24 83 1 0 0 0 0
24 84 1 0 0 0 0
34 88 1 0 0 0 0
34 89 1 0 0 0 0
23 81 1 0 0 0 0
23 82 1 0 0 0 0
21 77 1 6 0 0 0
22 78 1 0 0 0 0
22 79 1 0 0 0 0
22 80 1 0 0 0 0
61108 1 0 0 0 0
61109 1 0 0 0 0
61110 1 0 0 0 0
17 76 1 6 0 0 0
12 72 1 6 0 0 0
7 68 1 6 0 0 0
50100 1 1 0 0 0
49 99 1 1 0 0 0
39 93 1 6 0 0 0
55104 1 6 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
36 92 1 0 0 0 0
62111 1 0 0 0 0
53101 1 0 0 0 0
53102 1 0 0 0 0
53103 1 0 0 0 0
15 73 1 0 0 0 0
15 74 1 0 0 0 0
15 75 1 0 0 0 0
58105 1 0 0 0 0
58106 1 0 0 0 0
58107 1 0 0 0 0
45 95 1 0 0 0 0
46 96 1 0 0 0 0
47 97 1 0 0 0 0
48 98 1 0 0 0 0
44 94 1 0 0 0 0
5 66 1 0 0 0 0
5 67 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036055
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=NC([H])=C([H])C([H])=C3C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(57-24(4)47)34(61-37(21)50)41(8,53)43(42,62-40)33(30)60-38(51)27-13-10-9-11-14-27/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30-,31-,32+,33+,34+,35-,36+,40+,41+,42-,43+/m1/s1
> <INCHI_KEY>
VRFBNEKYXLBEOW-PGSODCGRSA-N
> <FORMULA>
C43H49NO18
> <MOLECULAR_WEIGHT>
867.854
> <EXACT_MASS>
867.294963742
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
85.2329345231714
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-25-yl benzoate
> <ALOGPS_LOGP>
2.60
> <JCHEM_LOGP>
1.712777919999998
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735259375899524
> <JCHEM_PKA_STRONGEST_BASIC>
2.7173916785763472
> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994
> <JCHEM_REFRACTIVITY>
203.4936
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.64e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-25-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036055 (9'-deacetoxymekongensine)
RDKit 3D
111116 0 0 0 0 0 0 0 0999 V2000
-0.1304 5.4157 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5979 4.1094 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7347 3.9212 2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 3.1753 1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 1.8581 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 0.8130 0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3430 1.3736 -0.7877 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0895 2.5642 -0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1944 2.8039 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 4.0886 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 2.0603 -2.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 1.6142 -2.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6037 2.5820 -1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 3.8890 -2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 4.7253 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 4.3324 -2.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2422 0.2972 -2.4552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7547 -0.6482 -2.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2926 -0.4707 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 0.4539 -4.9004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 -1.6372 -4.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1689 -1.2278 -5.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 -2.1728 -3.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -3.5538 -3.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 -4.6374 -3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -4.9451 -5.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7215 -5.8853 -5.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 -6.5456 -4.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -6.2246 -3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -5.2555 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8367 -4.9553 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -5.4695 -0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -4.0820 -1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -3.8099 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 -2.4608 0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6771 -2.7037 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -1.4477 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 -0.5268 0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8110 -1.2894 1.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6823 -0.5031 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -1.2223 2.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -2.4373 2.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 -0.3352 3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -0.8925 4.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -0.0977 5.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 1.2560 5.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3432 1.8152 4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5274 1.0222 3.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4367 -1.8493 1.8681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2340 -0.6968 2.5459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4578 -0.0982 3.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -0.7492 4.8068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2745 0.0368 5.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -1.8100 5.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 0.4298 1.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1126 1.5953 2.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 1.5436 2.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 2.8221 3.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 0.5969 2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -0.4074 -1.2893 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4142 0.1801 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2838 -1.7666 -1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 6.1543 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0523 5.2942 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 5.7731 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 1.5706 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 1.9357 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0771 0.6103 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 4.8842 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 4.3761 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 3.9567 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 1.9809 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2530 5.7753 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 4.6095 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 4.4310 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9498 0.4778 -3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5414 -2.4129 -4.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 -0.4212 -5.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7833 -2.0702 -5.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -0.8647 -6.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 -1.4501 -3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -2.2364 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 -3.8340 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4165 -3.5011 -4.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -6.0983 -6.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -7.2931 -5.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -6.7267 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 -3.7987 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 -4.6399 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 -2.9801 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 -3.4973 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -1.8252 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -2.0977 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8969 -1.9483 4.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 -0.5350 6.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 1.8760 5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 2.8715 3.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 1.4851 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -2.6023 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 -1.1011 3.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 0.7347 5.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 0.5963 6.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 -0.6482 6.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 0.0683 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6794 2.7842 3.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 2.9509 4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 3.6631 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 0.0286 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 -0.3420 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 1.2462 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4054 -2.1515 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
24 23 1 0
26 25 2 0
23 21 1 0
21 19 1 0
25 30 1 0
21 22 1 0
38 39 1 0
39 49 1 0
49 50 1 0
50 55 1 0
55 6 1 0
50 51 1 0
35 49 1 0
39 40 1 0
56 55 1 0
35 37 1 0
35 34 1 0
30 29 2 0
35 36 1 1
19 18 1 0
60 62 1 6
29 28 1 0
51 52 1 0
19 20 2 0
52 53 1 0
30 31 1 0
52 54 2 0
9 11 2 0
13 14 1 0
25 24 1 0
14 15 1 0
28 27 2 0
14 16 2 0
31 32 2 0
56 57 1 0
8 9 1 0
57 58 1 0
31 33 1 0
57 59 2 0
27 26 1 0
40 41 1 0
33 34 1 0
41 43 1 0
17 60 1 0
41 42 2 0
60 38 1 0
38 6 1 0
45 46 2 0
6 7 1 0
46 47 1 0
7 12 1 0
47 48 2 0
48 43 1 0
12 17 1 0
43 44 2 0
44 45 1 0
7 8 1 0
18 17 1 0
6 5 1 1
12 13 1 0
5 4 1 0
60 61 1 0
4 2 1 0
38 37 1 6
2 3 2 0
9 10 1 0
2 1 1 0
10 69 1 0
10 70 1 0
10 71 1 0
29 87 1 0
28 86 1 0
27 85 1 0
24 83 1 0
24 84 1 0
34 88 1 0
34 89 1 0
23 81 1 0
23 82 1 0
21 77 1 6
22 78 1 0
22 79 1 0
22 80 1 0
61108 1 0
61109 1 0
61110 1 0
17 76 1 6
12 72 1 6
7 68 1 6
50100 1 1
49 99 1 1
39 93 1 6
55104 1 6
36 90 1 0
36 91 1 0
36 92 1 0
62111 1 0
53101 1 0
53102 1 0
53103 1 0
15 73 1 0
15 74 1 0
15 75 1 0
58105 1 0
58106 1 0
58107 1 0
45 95 1 0
46 96 1 0
47 97 1 0
48 98 1 0
44 94 1 0
5 66 1 0
5 67 1 0
1 63 1 0
1 64 1 0
1 65 1 0
M END
PDB for NP0036055 (9'-deacetoxymekongensine)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.130 5.416 1.863 0.00 0.00 C+0 HETATM 2 C UNK 0 0.598 4.109 1.791 0.00 0.00 C+0 HETATM 3 O UNK 0 1.735 3.921 2.200 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.185 3.175 1.190 0.00 0.00 O+0 HETATM 5 C UNK 0 0.382 1.858 1.114 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.581 0.813 0.475 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.343 1.374 -0.788 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.090 2.564 -0.464 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.194 2.804 -1.226 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.839 4.089 -0.807 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.624 2.060 -2.096 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.433 1.614 -2.021 0.00 0.00 C+0 HETATM 13 O UNK 0 0.604 2.582 -1.755 0.00 0.00 O+0 HETATM 14 C UNK 0 0.318 3.889 -2.006 0.00 0.00 C+0 HETATM 15 C UNK 0 1.544 4.725 -1.795 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.759 4.332 -2.372 0.00 0.00 O+0 HETATM 17 C UNK 0 0.242 0.297 -2.455 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.755 -0.648 -2.923 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.293 -0.471 -4.157 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.997 0.454 -4.900 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.215 -1.637 -4.512 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.169 -1.228 -5.633 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.992 -2.173 -3.286 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.637 -3.554 -3.461 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.654 -4.637 -3.827 0.00 0.00 C+0 HETATM 26 N UNK 0 -2.606 -4.945 -5.153 0.00 0.00 N+0 HETATM 27 C UNK 0 -1.722 -5.885 -5.557 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.857 -6.546 -4.703 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.902 -6.225 -3.351 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.808 -5.255 -2.906 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.837 -4.955 -1.470 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.604 -5.470 -0.679 0.00 0.00 O+0 HETATM 33 O UNK 0 -0.838 -4.082 -1.209 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.543 -3.810 0.181 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.173 -2.461 0.659 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.677 -2.704 0.852 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.981 -1.448 -0.364 0.00 0.00 O+0 HETATM 38 C UNK 0 0.128 -0.527 0.011 0.00 0.00 C+0 HETATM 39 C UNK 0 0.811 -1.289 1.164 0.00 0.00 C+0 HETATM 40 O UNK 0 1.682 -0.503 1.972 0.00 0.00 O+0 HETATM 41 C UNK 0 2.477 -1.222 2.811 0.00 0.00 C+0 HETATM 42 O UNK 0 2.462 -2.437 2.927 0.00 0.00 O+0 HETATM 43 C UNK 0 3.352 -0.335 3.620 0.00 0.00 C+0 HETATM 44 C UNK 0 4.016 -0.893 4.722 0.00 0.00 C+0 HETATM 45 C UNK 0 4.834 -0.098 5.527 0.00 0.00 C+0 HETATM 46 C UNK 0 4.994 1.256 5.236 0.00 0.00 C+0 HETATM 47 C UNK 0 4.343 1.815 4.137 0.00 0.00 C+0 HETATM 48 C UNK 0 3.527 1.022 3.327 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.437 -1.849 1.868 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.234 -0.697 2.546 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.458 -0.098 3.612 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.470 -0.749 4.807 0.00 0.00 C+0 HETATM 53 C UNK 0 0.275 0.037 5.842 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.036 -1.810 5.026 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.673 0.430 1.551 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.113 1.595 2.287 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.361 1.544 2.822 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.661 2.822 3.541 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.128 0.597 2.736 0.00 0.00 O+0 HETATM 60 C UNK 0 1.010 -0.407 -1.289 0.00 0.00 C+0 HETATM 61 C UNK 0 2.414 0.180 -1.104 0.00 0.00 C+0 HETATM 62 O UNK 0 1.284 -1.767 -1.734 0.00 0.00 O+0 HETATM 63 H UNK 0 0.499 6.154 2.367 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.052 5.294 2.437 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.350 5.773 0.854 0.00 0.00 H+0 HETATM 66 H UNK 0 0.632 1.571 2.137 0.00 0.00 H+0 HETATM 67 H UNK 0 1.314 1.936 0.563 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.077 0.610 -1.079 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.091 4.884 -0.754 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.589 4.376 -1.549 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.325 3.957 0.163 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.050 1.981 -2.848 0.00 0.00 H+0 HETATM 73 H UNK 0 1.253 5.775 -1.701 0.00 0.00 H+0 HETATM 74 H UNK 0 2.217 4.609 -2.648 0.00 0.00 H+0 HETATM 75 H UNK 0 2.048 4.431 -0.871 0.00 0.00 H+0 HETATM 76 H UNK 0 0.950 0.478 -3.275 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.541 -2.413 -4.894 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.836 -0.421 -5.309 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.783 -2.070 -5.964 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.615 -0.865 -6.506 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.770 -1.450 -3.007 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.332 -2.236 -2.418 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.159 -3.834 -2.538 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.417 -3.501 -4.231 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.728 -6.098 -6.623 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.168 -7.293 -5.080 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.241 -6.727 -2.650 0.00 0.00 H+0 HETATM 88 H UNK 0 0.547 -3.799 0.228 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.853 -4.640 0.829 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.153 -2.980 -0.094 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.857 -3.497 1.585 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.231 -1.825 1.181 0.00 0.00 H+0 HETATM 93 H UNK 0 1.416 -2.098 0.743 0.00 0.00 H+0 HETATM 94 H UNK 0 3.897 -1.948 4.960 0.00 0.00 H+0 HETATM 95 H UNK 0 5.346 -0.535 6.381 0.00 0.00 H+0 HETATM 96 H UNK 0 5.630 1.876 5.863 0.00 0.00 H+0 HETATM 97 H UNK 0 4.468 2.872 3.907 0.00 0.00 H+0 HETATM 98 H UNK 0 3.042 1.485 2.473 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.170 -2.602 2.616 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.146 -1.101 3.001 0.00 0.00 H+0 HETATM 101 H UNK 0 0.972 0.735 5.372 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.437 0.596 6.454 0.00 0.00 H+0 HETATM 103 H UNK 0 0.855 -0.648 6.466 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.539 0.068 0.988 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.679 2.784 3.938 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.965 2.951 4.373 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.590 3.663 2.846 0.00 0.00 H+0 HETATM 108 H UNK 0 3.006 0.029 -2.016 0.00 0.00 H+0 HETATM 109 H UNK 0 2.966 -0.342 -0.316 0.00 0.00 H+0 HETATM 110 H UNK 0 2.439 1.246 -0.894 0.00 0.00 H+0 HETATM 111 H UNK 0 0.405 -2.151 -1.944 0.00 0.00 H+0 CONECT 1 2 63 64 65 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 4 66 67 CONECT 6 55 38 7 5 CONECT 7 6 12 8 68 CONECT 8 9 7 CONECT 9 11 8 10 CONECT 10 9 69 70 71 CONECT 11 9 CONECT 12 7 17 13 72 CONECT 13 14 12 CONECT 14 13 15 16 CONECT 15 14 73 74 75 CONECT 16 14 CONECT 17 60 12 18 76 CONECT 18 19 17 CONECT 19 21 18 20 CONECT 20 19 CONECT 21 23 19 22 77 CONECT 22 21 78 79 80 CONECT 23 24 21 81 82 CONECT 24 23 25 83 84 CONECT 25 26 30 24 CONECT 26 25 27 CONECT 27 28 26 85 CONECT 28 29 27 86 CONECT 29 30 28 87 CONECT 30 25 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 35 33 88 89 CONECT 35 49 37 34 36 CONECT 36 35 90 91 92 CONECT 37 35 38 CONECT 38 39 60 6 37 CONECT 39 38 49 40 93 CONECT 40 39 41 CONECT 41 40 43 42 CONECT 42 41 CONECT 43 41 48 44 CONECT 44 43 45 94 CONECT 45 46 44 95 CONECT 46 45 47 96 CONECT 47 46 48 97 CONECT 48 47 43 98 CONECT 49 39 50 35 99 CONECT 50 49 55 51 100 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 101 102 103 CONECT 54 52 CONECT 55 50 6 56 104 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 105 106 107 CONECT 59 57 CONECT 60 62 17 38 61 CONECT 61 60 108 109 110 CONECT 62 60 111 CONECT 63 1 CONECT 64 1 CONECT 65 1 CONECT 66 5 CONECT 67 5 CONECT 68 7 CONECT 69 10 CONECT 70 10 CONECT 71 10 CONECT 72 12 CONECT 73 15 CONECT 74 15 CONECT 75 15 CONECT 76 17 CONECT 77 21 CONECT 78 22 CONECT 79 22 CONECT 80 22 CONECT 81 23 CONECT 82 23 CONECT 83 24 CONECT 84 24 CONECT 85 27 CONECT 86 28 CONECT 87 29 CONECT 88 34 CONECT 89 34 CONECT 90 36 CONECT 91 36 CONECT 92 36 CONECT 93 39 CONECT 94 44 CONECT 95 45 CONECT 96 46 CONECT 97 47 CONECT 98 48 CONECT 99 49 CONECT 100 50 CONECT 101 53 CONECT 102 53 CONECT 103 53 CONECT 104 55 CONECT 105 58 CONECT 106 58 CONECT 107 58 CONECT 108 61 CONECT 109 61 CONECT 110 61 CONECT 111 62 MASTER 0 0 0 0 0 0 0 0 111 0 232 0 END SMILES for NP0036055 (9'-deacetoxymekongensine)[H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=NC([H])=C([H])C([H])=C3C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H] INCHI for NP0036055 (9'-deacetoxymekongensine)InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(57-24(4)47)34(61-37(21)50)41(8,53)43(42,62-40)33(30)60-38(51)27-13-10-9-11-14-27/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30-,31-,32+,33+,34+,35-,36+,40+,41+,42-,43+/m1/s1 3D Structure for NP0036055 (9'-deacetoxymekongensine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H49NO18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 867.8540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.29496 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-25-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-25-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1(C([H])([H])[H])[C@@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C3=NC([H])=C([H])C([H])=C3C(=O)OC([H])([H])[C@@]3(O[C@@]11[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(57-24(4)47)34(61-37(21)50)41(8,53)43(42,62-40)33(30)60-38(51)27-13-10-9-11-14-27/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21-,30-,31-,32+,33+,34+,35-,36+,40+,41+,42-,43+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VRFBNEKYXLBEOW-PGSODCGRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| General References |
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