Showing NP-Card for Wewakpeptin D (NP0005814)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:58:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Wewakpeptin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Wewakpeptin D is found in Lyngbya semiplena. Based on a literature review very few articles have been published on (3S,9R,12S,15S,18S,21S,25R,28S,31S)-9-benzyl-21-[(2S)-butan-2-yl]-23,30-dihydroxy-13,15,16,18,19,24,24-heptamethyl-25-pentyl-12,28-bis(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0³,⁷]Tetratriaconta-22,29-diene-2,8,11,14,17,20,27-heptone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005814 (Wewakpeptin D)
Mrv1652307012118053D
157160 0 0 0 0 999 V2000
-9.4906 2.5955 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4102 1.6814 1.7839 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0932 2.3774 1.9190 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4706 2.9353 0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0307 2.2056 -0.4433 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9463 1.2277 -0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6963 1.5953 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9627 2.3814 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 2.4941 1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 3.2806 0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3779 4.6608 0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3461 5.7318 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 4.7005 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 2.7606 -0.9385 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 2.6576 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 1.4533 -1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 3.7021 -1.7314 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7419 4.2502 -3.1463 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0053 2.9665 -3.9260 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2425 2.4350 -3.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3908 3.2197 -2.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 3.5512 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 3.3768 -1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 4.0569 0.1045 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5359 5.2412 0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6110 5.5274 1.6801 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9319 4.3454 2.2857 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9524 3.2974 1.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 1.9562 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 1.3920 2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 1.0391 0.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4577 1.5062 0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2125 1.5619 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9377 0.4811 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6567 0.5348 3.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6648 1.6741 4.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9386 2.7818 3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 2.6912 2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 -0.2644 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3199 -1.4790 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 -2.2191 1.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -2.1018 -0.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9447 -1.4924 -1.7732 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6476 -2.1985 -3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3798 -1.8299 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 -2.0200 -1.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 -1.1820 -2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -2.6586 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 -1.9283 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 -4.0501 0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7127 -4.8619 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 -4.7474 -0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 -5.8905 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -4.4055 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -4.3368 -1.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 -4.0962 0.2705 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4243 -4.2679 1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 -5.0365 0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 -6.4428 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 -4.6911 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 -5.4529 -1.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0650 -3.5088 0.0733 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4985 -3.9875 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0516 -4.4754 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6534 -5.0841 1.1980 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2702 -4.6817 2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0021 -2.4228 -0.8712 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0678 -1.0406 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0420 -0.3676 -1.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2059 -0.2268 -0.1281 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3467 -0.4543 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4985 -0.6156 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5597 3.4854 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3181 2.8839 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4506 2.0280 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7434 1.4661 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4079 0.7032 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3458 3.2670 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4393 1.7762 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 3.5096 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1189 3.8510 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7356 3.0106 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9276 1.7707 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7289 1.0807 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0331 3.3061 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8376 4.9833 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 6.7461 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 5.6254 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 5.6264 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 5.5070 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4797 4.9055 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 3.7511 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9671 2.3482 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 4.4984 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 4.5948 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 4.9535 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 3.2520 -4.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 2.2750 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 1.3601 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 2.6626 -3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 4.5682 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 4.8368 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 6.0858 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 6.4849 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 5.7152 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 4.0437 3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 4.6264 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6051 1.0636 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4844 2.5374 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0893 0.9028 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9992 -0.4545 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2212 -0.3315 3.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2279 1.7231 5.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9416 3.6770 4.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6913 3.5790 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 -3.1756 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8917 -0.4099 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5953 -2.6241 -3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0316 -3.1018 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2640 -1.5332 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6053 -2.8425 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4773 -1.8685 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0454 -1.0528 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9106 -0.3342 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -1.8110 -3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 -0.7130 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 -3.9795 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -5.8407 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 -5.1742 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4087 -4.4592 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -5.5655 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 -6.3139 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2336 -6.6747 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -3.0516 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3747 -4.4122 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0121 -3.3237 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 -5.1709 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5913 -6.6620 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6526 -6.5585 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2969 -7.1382 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7175 -3.2981 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1119 -3.1480 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4951 -4.0536 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1074 -4.1191 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1231 -5.5896 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 -5.9630 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6923 -5.4687 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 -5.4436 3.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7115 -3.7132 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1930 -4.7139 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8635 -2.7926 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9706 -1.4385 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4186 -0.4733 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7481 0.2758 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3281 -0.7535 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3035 -1.6366 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7608 0.0263 -1.6803 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 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
10 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 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 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
31 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
42 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
62 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
70 6 1 0 0 0 0
21 17 1 0 0 0 0
28 24 1 0 0 0 0
38 33 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
2 76 1 0 0 0 0
2 77 1 0 0 0 0
3 78 1 0 0 0 0
3 79 1 0 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 6 0 0 0
10 85 1 1 0 0 0
11 86 1 1 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 0 0 0 0
13 91 1 0 0 0 0
13 92 1 0 0 0 0
14 93 1 0 0 0 0
17 94 1 1 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
20 99 1 0 0 0 0
20100 1 0 0 0 0
24101 1 1 0 0 0
25102 1 0 0 0 0
25103 1 0 0 0 0
26104 1 0 0 0 0
26105 1 0 0 0 0
27106 1 0 0 0 0
27107 1 0 0 0 0
31108 1 6 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
36113 1 0 0 0 0
37114 1 0 0 0 0
38115 1 0 0 0 0
42116 1 1 0 0 0
43117 1 6 0 0 0
44118 1 0 0 0 0
44119 1 0 0 0 0
44120 1 0 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
45123 1 0 0 0 0
47124 1 0 0 0 0
47125 1 0 0 0 0
47126 1 0 0 0 0
50127 1 1 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
56134 1 1 0 0 0
57135 1 0 0 0 0
57136 1 0 0 0 0
57137 1 0 0 0 0
59138 1 0 0 0 0
59139 1 0 0 0 0
59140 1 0 0 0 0
62141 1 1 0 0 0
63142 1 1 0 0 0
64143 1 0 0 0 0
64144 1 0 0 0 0
64145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
66148 1 0 0 0 0
66149 1 0 0 0 0
66150 1 0 0 0 0
67151 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
71154 1 0 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
72157 1 0 0 0 0
M END
3D MOL for NP0005814 (Wewakpeptin D)
RDKit 3D
157160 0 0 0 0 0 0 0 0999 V2000
-9.4906 2.5955 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4102 1.6814 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0932 2.3774 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4706 2.9353 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0307 2.2056 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9463 1.2277 -0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6963 1.5953 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9627 2.3814 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 2.4941 1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 3.2806 0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3779 4.6608 0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3461 5.7318 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 4.7005 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 2.7606 -0.9385 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 2.6576 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 1.4533 -1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 3.7021 -1.7314 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7419 4.2502 -3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 2.9665 -3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 2.4350 -3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 3.2197 -2.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 3.5512 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 3.3768 -1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 4.0569 0.1045 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5359 5.2412 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6110 5.5274 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 4.3454 2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 3.2974 1.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 1.9562 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 1.3920 2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 1.0391 0.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4577 1.5062 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2125 1.5619 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9377 0.4811 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6567 0.5348 3.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6648 1.6741 4.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9386 2.7818 3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 2.6912 2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 -0.2644 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3199 -1.4790 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9815 -2.2191 1.4495 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 -2.1018 -0.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9447 -1.4924 -1.7732 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6476 -2.1985 -3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3798 -1.8299 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 -2.0200 -1.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 -1.1820 -2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -2.6586 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 -1.9283 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 -4.0501 0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7127 -4.8619 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4562 -4.7474 -0.6968 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 -5.8905 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -4.4055 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
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72157 1 0
M END
3D SDF for NP0005814 (Wewakpeptin D)
Mrv1652307012118053D
157160 0 0 0 0 999 V2000
-9.4906 2.5955 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0736 2.6576 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 1.4533 -1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5359 5.2412 0.1926 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.4577 1.5062 0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.9377 0.4811 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6567 0.5348 3.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6013 -1.9283 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
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52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
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58 60 1 0 0 0 0
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63 65 1 0 0 0 0
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62 67 1 0 0 0 0
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70 6 1 0 0 0 0
21 17 1 0 0 0 0
28 24 1 0 0 0 0
38 33 1 0 0 0 0
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1 75 1 0 0 0 0
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6 84 1 6 0 0 0
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14 93 1 0 0 0 0
17 94 1 1 0 0 0
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20 99 1 0 0 0 0
20100 1 0 0 0 0
24101 1 1 0 0 0
25102 1 0 0 0 0
25103 1 0 0 0 0
26104 1 0 0 0 0
26105 1 0 0 0 0
27106 1 0 0 0 0
27107 1 0 0 0 0
31108 1 6 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
34111 1 0 0 0 0
35112 1 0 0 0 0
36113 1 0 0 0 0
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38115 1 0 0 0 0
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45121 1 0 0 0 0
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47125 1 0 0 0 0
47126 1 0 0 0 0
50127 1 1 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
56134 1 1 0 0 0
57135 1 0 0 0 0
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59138 1 0 0 0 0
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59140 1 0 0 0 0
62141 1 1 0 0 0
63142 1 1 0 0 0
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67151 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
71154 1 0 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
72157 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005814
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H85N7O11/c1-15-17-19-28-41-54(10,11)53(70)56-43(34(7)16-2)50(67)58(13)35(8)46(63)57(12)36(9)47(64)59(14)44(33(5)6)52(69)71-40(31-37-24-20-18-21-25-37)49(66)61-30-23-27-39(61)48(65)60-29-22-26-38(60)45(62)55-42(32(3)4)51(68)72-41/h18,20-21,24-25,32-36,38-44H,15-17,19,22-23,26-31H2,1-14H3,(H,55,62)(H,56,70)/t34-,35-,36-,38-,39-,40+,41+,42-,43-,44-/m0/s1
> <INCHI_KEY>
UUCAGRLWNLHYHI-WMHQRPKNSA-N
> <FORMULA>
C54H85N7O11
> <MOLECULAR_WEIGHT>
1008.312
> <EXACT_MASS>
1007.630706585
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
111.15546727309788
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,9R,12S,15S,18S,21S,28S,31S)-9-benzyl-21-[(2S)-butan-2-yl]-13,15,16,18,19,24,24-heptamethyl-25-pentyl-12,28-bis(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0^{3,7}]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone
> <ALOGPS_LOGP>
4.98
> <JCHEM_LOGP>
5.649442770000002
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.686179115403057
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.014150277967389
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8736793628341991
> <JCHEM_POLAR_SURFACE_AREA>
212.35000000000002
> <JCHEM_REFRACTIVITY>
270.07890000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.63e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,9R,12S,15S,18S,21S,28S,31S)-9-benzyl-21-[(2S)-butan-2-yl]-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-pentyl-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0^{3,7}]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005814 (Wewakpeptin D)
RDKit 3D
157160 0 0 0 0 0 0 0 0999 V2000
-9.4906 2.5955 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4102 1.6814 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0932 2.3774 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4706 2.9353 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0307 2.2056 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9463 1.2277 -0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6963 1.5953 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9627 2.3814 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 2.4941 1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 3.2806 0.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3779 4.6608 0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3461 5.7318 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 4.7005 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0736 2.6576 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 1.4533 -1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 3.7021 -1.7314 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7419 4.2502 -3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0053 2.9665 -3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 2.4350 -3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 3.2197 -2.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 3.5512 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 3.3768 -1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 4.0569 0.1045 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5359 5.2412 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6110 5.5274 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 4.3454 2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 3.2974 1.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 1.9562 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 1.3920 2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 1.0391 0.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4577 1.5062 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2125 1.5619 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9377 0.4811 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6567 0.5348 3.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6648 1.6741 4.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9386 2.7818 3.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2362 2.6912 2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0759 -2.1018 -0.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9447 -1.4924 -1.7732 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6476 -2.1985 -3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3798 -1.8299 -1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 -2.0200 -1.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 -1.1820 -2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -2.6586 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 -1.9283 -0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7127 -4.8619 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0250 4.4984 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 4.5948 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 4.9535 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 3.2520 -4.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 2.2750 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 1.3601 -3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 2.6626 -3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5623 4.5682 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5233 4.8368 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 6.0858 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 6.4849 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6381 5.7152 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 4.0437 3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 4.6264 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6051 1.0636 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4844 2.5374 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0893 0.9028 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9992 -0.4545 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2212 -0.3315 3.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2279 1.7231 5.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9416 3.6770 4.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6913 3.5790 2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 -3.1756 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5953 -2.6241 -3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4773 -1.8685 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9106 -0.3342 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -1.8110 -3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 -0.7130 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 -3.9795 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -5.8407 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 -5.1742 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4087 -4.4592 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -5.5655 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2161 -6.3139 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7608 0.0263 -1.6803 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
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8 10 1 0
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11 12 1 0
11 13 1 0
10 14 1 0
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48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
62 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 1
70 72 1 0
70 6 1 0
21 17 1 0
28 24 1 0
38 33 1 0
1 73 1 0
1 74 1 0
1 75 1 0
2 76 1 0
2 77 1 0
3 78 1 0
3 79 1 0
4 80 1 0
4 81 1 0
5 82 1 0
5 83 1 0
6 84 1 6
10 85 1 1
11 86 1 1
12 87 1 0
12 88 1 0
12 89 1 0
13 90 1 0
13 91 1 0
13 92 1 0
14 93 1 0
17 94 1 1
18 95 1 0
18 96 1 0
19 97 1 0
19 98 1 0
20 99 1 0
20100 1 0
24101 1 1
25102 1 0
25103 1 0
26104 1 0
26105 1 0
27106 1 0
27107 1 0
31108 1 6
32109 1 0
32110 1 0
34111 1 0
35112 1 0
36113 1 0
37114 1 0
38115 1 0
42116 1 1
43117 1 6
44118 1 0
44119 1 0
44120 1 0
45121 1 0
45122 1 0
45123 1 0
47124 1 0
47125 1 0
47126 1 0
50127 1 1
51128 1 0
51129 1 0
51130 1 0
53131 1 0
53132 1 0
53133 1 0
56134 1 1
57135 1 0
57136 1 0
57137 1 0
59138 1 0
59139 1 0
59140 1 0
62141 1 1
63142 1 1
64143 1 0
64144 1 0
64145 1 0
65146 1 0
65147 1 0
66148 1 0
66149 1 0
66150 1 0
67151 1 0
71152 1 0
71153 1 0
71154 1 0
72155 1 0
72156 1 0
72157 1 0
M END
PDB for NP0005814 (Wewakpeptin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -9.491 2.595 1.236 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.410 1.681 1.784 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.093 2.377 1.919 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.471 2.935 0.733 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.031 2.206 -0.443 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.946 1.228 -0.449 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.696 1.595 -0.036 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.963 2.381 0.688 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.154 2.494 1.964 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.800 3.281 0.255 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.378 4.661 0.169 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.346 5.732 -0.193 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.489 4.700 -0.891 0.00 0.00 C+0 HETATM 14 N UNK 0 -1.222 2.761 -0.939 0.00 0.00 N+0 HETATM 15 C UNK 0 0.074 2.658 -1.411 0.00 0.00 C+0 HETATM 16 O UNK 0 0.521 1.453 -1.616 0.00 0.00 O+0 HETATM 17 C UNK 0 1.054 3.702 -1.731 0.00 0.00 C+0 HETATM 18 C UNK 0 0.742 4.250 -3.146 0.00 0.00 C+0 HETATM 19 C UNK 0 1.005 2.966 -3.926 0.00 0.00 C+0 HETATM 20 C UNK 0 2.243 2.435 -3.234 0.00 0.00 C+0 HETATM 21 N UNK 0 2.391 3.220 -2.026 0.00 0.00 N+0 HETATM 22 C UNK 0 3.543 3.551 -1.237 0.00 0.00 C+0 HETATM 23 O UNK 0 4.654 3.377 -1.803 0.00 0.00 O+0 HETATM 24 C UNK 0 3.528 4.057 0.105 0.00 0.00 C+0 HETATM 25 C UNK 0 4.536 5.241 0.193 0.00 0.00 C+0 HETATM 26 C UNK 0 4.611 5.527 1.680 0.00 0.00 C+0 HETATM 27 C UNK 0 3.932 4.345 2.286 0.00 0.00 C+0 HETATM 28 N UNK 0 3.952 3.297 1.220 0.00 0.00 N+0 HETATM 29 C UNK 0 4.292 1.956 1.407 0.00 0.00 C+0 HETATM 30 O UNK 0 3.902 1.392 2.514 0.00 0.00 O+0 HETATM 31 C UNK 0 5.052 1.039 0.519 0.00 0.00 C+0 HETATM 32 C UNK 0 6.458 1.506 0.428 0.00 0.00 C+0 HETATM 33 C UNK 0 7.213 1.562 1.698 0.00 0.00 C+0 HETATM 34 C UNK 0 7.938 0.481 2.132 0.00 0.00 C+0 HETATM 35 C UNK 0 8.657 0.535 3.321 0.00 0.00 C+0 HETATM 36 C UNK 0 8.665 1.674 4.102 0.00 0.00 C+0 HETATM 37 C UNK 0 7.939 2.782 3.684 0.00 0.00 C+0 HETATM 38 C UNK 0 7.236 2.691 2.497 0.00 0.00 C+0 HETATM 39 O UNK 0 4.875 -0.264 0.935 0.00 0.00 O+0 HETATM 40 C UNK 0 5.320 -1.479 0.647 0.00 0.00 C+0 HETATM 41 O UNK 0 5.981 -2.219 1.450 0.00 0.00 O+0 HETATM 42 C UNK 0 5.076 -2.102 -0.680 0.00 0.00 C+0 HETATM 43 C UNK 0 5.945 -1.492 -1.773 0.00 0.00 C+0 HETATM 44 C UNK 0 5.648 -2.199 -3.073 0.00 0.00 C+0 HETATM 45 C UNK 0 7.380 -1.830 -1.403 0.00 0.00 C+0 HETATM 46 N UNK 0 3.648 -2.020 -1.022 0.00 0.00 N+0 HETATM 47 C UNK 0 3.251 -1.182 -2.172 0.00 0.00 C+0 HETATM 48 C UNK 0 2.629 -2.659 -0.345 0.00 0.00 C+0 HETATM 49 O UNK 0 1.601 -1.928 -0.039 0.00 0.00 O+0 HETATM 50 C UNK 0 2.467 -4.050 0.117 0.00 0.00 C+0 HETATM 51 C UNK 0 3.713 -4.862 0.220 0.00 0.00 C+0 HETATM 52 N UNK 0 1.456 -4.747 -0.697 0.00 0.00 N+0 HETATM 53 C UNK 0 1.948 -5.891 -1.473 0.00 0.00 C+0 HETATM 54 C UNK 0 0.114 -4.406 -0.787 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.398 -4.337 -1.969 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.867 -4.096 0.271 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.424 -4.268 1.669 0.00 0.00 C+0 HETATM 58 N UNK 0 -1.970 -5.037 0.039 0.00 0.00 N+0 HETATM 59 C UNK 0 -1.609 -6.443 0.306 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.251 -4.691 -0.404 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.772 -5.453 -1.293 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.065 -3.509 0.073 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.498 -3.987 0.166 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.052 -4.475 -1.139 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.653 -5.084 1.198 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.270 -4.682 2.580 0.00 0.00 C+0 HETATM 67 N UNK 0 -4.002 -2.423 -0.871 0.00 0.00 N+0 HETATM 68 C UNK 0 -4.068 -1.041 -0.695 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.042 -0.368 -1.056 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.206 -0.227 -0.128 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.347 -0.454 1.335 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.498 -0.616 -0.817 0.00 0.00 C+0 HETATM 73 H UNK 0 -9.560 3.485 1.892 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.318 2.884 0.184 0.00 0.00 H+0 HETATM 75 H UNK 0 -10.451 2.028 1.257 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.743 1.466 2.846 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.408 0.703 1.299 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.346 3.267 2.632 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.439 1.776 2.567 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.544 3.510 1.121 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.119 3.851 0.438 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.736 3.011 -1.212 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.928 1.771 -1.024 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.729 1.081 -1.640 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.033 3.306 1.048 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.838 4.983 1.116 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.778 6.746 -0.077 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.070 5.625 -1.251 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.456 5.626 0.446 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.291 5.507 -1.629 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.480 4.906 -0.464 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.510 3.751 -1.421 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.967 2.348 -1.619 0.00 0.00 H+0 HETATM 94 H UNK 0 1.025 4.498 -1.019 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.282 4.595 -3.244 0.00 0.00 H+0 HETATM 96 H UNK 0 1.539 4.954 -3.382 0.00 0.00 H+0 HETATM 97 H UNK 0 1.170 3.252 -4.978 0.00 0.00 H+0 HETATM 98 H UNK 0 0.161 2.275 -3.880 0.00 0.00 H+0 HETATM 99 H UNK 0 2.277 1.360 -3.105 0.00 0.00 H+0 HETATM 100 H UNK 0 3.086 2.663 -3.959 0.00 0.00 H+0 HETATM 101 H UNK 0 2.562 4.568 0.387 0.00 0.00 H+0 HETATM 102 H UNK 0 5.523 4.837 -0.109 0.00 0.00 H+0 HETATM 103 H UNK 0 4.191 6.086 -0.402 0.00 0.00 H+0 HETATM 104 H UNK 0 4.045 6.485 1.891 0.00 0.00 H+0 HETATM 105 H UNK 0 5.638 5.715 2.035 0.00 0.00 H+0 HETATM 106 H UNK 0 4.398 4.044 3.207 0.00 0.00 H+0 HETATM 107 H UNK 0 2.873 4.626 2.480 0.00 0.00 H+0 HETATM 108 H UNK 0 4.605 1.064 -0.527 0.00 0.00 H+0 HETATM 109 H UNK 0 6.484 2.537 -0.032 0.00 0.00 H+0 HETATM 110 H UNK 0 7.089 0.903 -0.259 0.00 0.00 H+0 HETATM 111 H UNK 0 7.999 -0.455 1.578 0.00 0.00 H+0 HETATM 112 H UNK 0 9.221 -0.332 3.642 0.00 0.00 H+0 HETATM 113 H UNK 0 9.228 1.723 5.036 0.00 0.00 H+0 HETATM 114 H UNK 0 7.942 3.677 4.290 0.00 0.00 H+0 HETATM 115 H UNK 0 6.691 3.579 2.214 0.00 0.00 H+0 HETATM 116 H UNK 0 5.421 -3.176 -0.712 0.00 0.00 H+0 HETATM 117 H UNK 0 5.892 -0.410 -1.844 0.00 0.00 H+0 HETATM 118 H UNK 0 6.595 -2.624 -3.531 0.00 0.00 H+0 HETATM 119 H UNK 0 5.032 -3.102 -2.893 0.00 0.00 H+0 HETATM 120 H UNK 0 5.264 -1.533 -3.873 0.00 0.00 H+0 HETATM 121 H UNK 0 7.605 -2.842 -1.797 0.00 0.00 H+0 HETATM 122 H UNK 0 7.477 -1.869 -0.300 0.00 0.00 H+0 HETATM 123 H UNK 0 8.045 -1.053 -1.843 0.00 0.00 H+0 HETATM 124 H UNK 0 3.911 -0.334 -2.333 0.00 0.00 H+0 HETATM 125 H UNK 0 3.039 -1.811 -3.059 0.00 0.00 H+0 HETATM 126 H UNK 0 2.241 -0.713 -1.941 0.00 0.00 H+0 HETATM 127 H UNK 0 2.091 -3.979 1.186 0.00 0.00 H+0 HETATM 128 H UNK 0 3.377 -5.841 0.700 0.00 0.00 H+0 HETATM 129 H UNK 0 4.178 -5.174 -0.710 0.00 0.00 H+0 HETATM 130 H UNK 0 4.409 -4.459 0.997 0.00 0.00 H+0 HETATM 131 H UNK 0 2.801 -5.566 -2.141 0.00 0.00 H+0 HETATM 132 H UNK 0 1.216 -6.314 -2.160 0.00 0.00 H+0 HETATM 133 H UNK 0 2.234 -6.675 -0.763 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.193 -3.052 0.120 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.375 -4.412 2.274 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.012 -3.324 2.083 0.00 0.00 H+0 HETATM 137 H UNK 0 0.160 -5.171 1.890 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.591 -6.662 -0.015 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.653 -6.559 1.415 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.297 -7.138 -0.181 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.717 -3.298 1.078 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.112 -3.148 0.522 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.495 -4.054 -2.026 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.107 -4.119 -1.302 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.123 -5.590 -1.199 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.018 -5.963 0.919 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.692 -5.469 1.221 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.733 -5.444 3.275 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.712 -3.713 2.904 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.193 -4.714 2.801 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.864 -2.793 -1.883 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.971 -1.438 1.671 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.419 -0.473 1.604 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.748 0.276 1.944 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.328 -0.754 -0.139 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.303 -1.637 -1.275 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.761 0.026 -1.680 0.00 0.00 H+0 CONECT 1 2 73 74 75 CONECT 2 1 3 76 77 CONECT 3 2 4 78 79 CONECT 4 3 5 80 81 CONECT 5 4 6 82 83 CONECT 6 5 7 70 84 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 14 85 CONECT 11 10 12 13 86 CONECT 12 11 87 88 89 CONECT 13 11 90 91 92 CONECT 14 10 15 93 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 94 CONECT 18 17 19 95 96 CONECT 19 18 20 97 98 CONECT 20 19 21 99 100 CONECT 21 20 22 17 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 28 101 CONECT 25 24 26 102 103 CONECT 26 25 27 104 105 CONECT 27 26 28 106 107 CONECT 28 27 29 24 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 39 108 CONECT 32 31 33 109 110 CONECT 33 32 34 38 CONECT 34 33 35 111 CONECT 35 34 36 112 CONECT 36 35 37 113 CONECT 37 36 38 114 CONECT 38 37 33 115 CONECT 39 31 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 46 116 CONECT 43 42 44 45 117 CONECT 44 43 118 119 120 CONECT 45 43 121 122 123 CONECT 46 42 47 48 CONECT 47 46 124 125 126 CONECT 48 46 49 50 CONECT 49 48 CONECT 50 48 51 52 127 CONECT 51 50 128 129 130 CONECT 52 50 53 54 CONECT 53 52 131 132 133 CONECT 54 52 55 56 CONECT 55 54 CONECT 56 54 57 58 134 CONECT 57 56 135 136 137 CONECT 58 56 59 60 CONECT 59 58 138 139 140 CONECT 60 58 61 62 CONECT 61 60 CONECT 62 60 63 67 141 CONECT 63 62 64 65 142 CONECT 64 63 143 144 145 CONECT 65 63 66 146 147 CONECT 66 65 148 149 150 CONECT 67 62 68 151 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 6 CONECT 71 70 152 153 154 CONECT 72 70 155 156 157 CONECT 73 1 CONECT 74 1 CONECT 75 1 CONECT 76 2 CONECT 77 2 CONECT 78 3 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 13 CONECT 92 13 CONECT 93 14 CONECT 94 17 CONECT 95 18 CONECT 96 18 CONECT 97 19 CONECT 98 19 CONECT 99 20 CONECT 100 20 CONECT 101 24 CONECT 102 25 CONECT 103 25 CONECT 104 26 CONECT 105 26 CONECT 106 27 CONECT 107 27 CONECT 108 31 CONECT 109 32 CONECT 110 32 CONECT 111 34 CONECT 112 35 CONECT 113 36 CONECT 114 37 CONECT 115 38 CONECT 116 42 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 44 CONECT 121 45 CONECT 122 45 CONECT 123 45 CONECT 124 47 CONECT 125 47 CONECT 126 47 CONECT 127 50 CONECT 128 51 CONECT 129 51 CONECT 130 51 CONECT 131 53 CONECT 132 53 CONECT 133 53 CONECT 134 56 CONECT 135 57 CONECT 136 57 CONECT 137 57 CONECT 138 59 CONECT 139 59 CONECT 140 59 CONECT 141 62 CONECT 142 63 CONECT 143 64 CONECT 144 64 CONECT 145 64 CONECT 146 65 CONECT 147 65 CONECT 148 66 CONECT 149 66 CONECT 150 66 CONECT 151 67 CONECT 152 71 CONECT 153 71 CONECT 154 71 CONECT 155 72 CONECT 156 72 CONECT 157 72 MASTER 0 0 0 0 0 0 0 0 157 0 320 0 END SMILES for NP0005814 (Wewakpeptin D)[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H] INCHI for NP0005814 (Wewakpeptin D)InChI=1S/C54H85N7O11/c1-15-17-19-28-41-54(10,11)53(70)56-43(34(7)16-2)50(67)58(13)35(8)46(63)57(12)36(9)47(64)59(14)44(33(5)6)52(69)71-40(31-37-24-20-18-21-25-37)49(66)61-30-23-27-39(61)48(65)60-29-22-26-38(60)45(62)55-42(32(3)4)51(68)72-41/h18,20-21,24-25,32-36,38-44H,15-17,19,22-23,26-31H2,1-14H3,(H,55,62)(H,56,70)/t34-,35-,36-,38-,39-,40+,41+,42-,43-,44-/m0/s1 3D Structure for NP0005814 (Wewakpeptin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H85N7O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1008.3120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1007.63071 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,9R,12S,15S,18S,21S,28S,31S)-9-benzyl-21-[(2S)-butan-2-yl]-13,15,16,18,19,24,24-heptamethyl-25-pentyl-12,28-bis(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0^{3,7}]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,9R,12S,15S,18S,21S,28S,31S)-9-benzyl-21-[(2S)-butan-2-yl]-12,28-diisopropyl-13,15,16,18,19,24,24-heptamethyl-25-pentyl-10,26-dioxa-1,7,13,16,19,22,29-heptaazatricyclo[29.3.0.0^{3,7}]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@H]1OC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)C1(C)C)[C@@H](C)CC)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H85N7O11/c1-15-17-19-28-41-54(10,11)53(70)56-43(34(7)16-2)50(67)58(13)35(8)46(63)57(12)36(9)47(64)59(14)44(33(5)6)52(69)71-40(31-37-24-20-18-21-25-37)49(66)61-30-23-27-39(61)48(65)60-29-22-26-38(60)45(62)55-42(32(3)4)51(68)72-41/h18,20-21,24-25,32-36,38-44H,15-17,19,22-23,26-31H2,1-14H3,(H,55,62)(H,56,70)/t34-,35-,36-,38-,39-,40+,41+,42-,43-,44-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UUCAGRLWNLHYHI-WMHQRPKNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011505 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9609508 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11434643 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
