Showing NP-Card for Aspereline A (NP0008507)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 06:04:46 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:00:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0008507 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aspereline A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aspereline A is found in Trichoderma asperellum. Based on a literature review very few articles have been published on (2S,3S)-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene]amino}-2-methylpropylidene)amino]-N-{1-[(1-{[(1S)-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-3-methylpentanimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0008507 (Aspereline A)
Mrv1652307012119563D
146146 0 0 0 0 999 V2000
-0.1720 3.1757 2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 1.7549 2.7684 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9296 0.7523 2.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5141 -0.5904 2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 0.8028 0.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9615 -0.2565 0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 0.1390 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0499 1.4158 -1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -0.7695 -1.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9449 -0.1029 -2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8989 -2.0155 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -1.1916 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0328 -0.7071 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0327 0.3834 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2238 -1.6487 -0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2219 -1.3603 0.7415 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5993 -0.3893 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 0.7323 1.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8821 -0.5601 2.4108 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4958 -1.8610 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5258 -0.3942 3.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6503 0.6219 1.9677 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9305 0.4508 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4864 -0.6469 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6592 1.6427 0.8662 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9505 2.6120 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7351 2.3205 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8434 1.1856 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6999 0.2046 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9028 -0.2869 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5342 -0.2252 -1.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8334 -1.4527 -1.6128 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1093 -2.1918 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9297 0.0468 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 0.1624 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 -1.0975 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 0.7745 -0.9695 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 -0.1612 -1.6529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1979 0.6693 -3.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -1.3547 -2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -0.3694 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -0.1201 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6053 -0.8255 0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9583 -1.0275 0.6016 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6411 -2.1754 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1717 -1.2129 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7325 0.2300 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 1.2129 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 0.1808 0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9493 1.2957 -0.1553 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0523 2.2647 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3443 0.8151 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8539 0.1570 0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9763 1.0806 -1.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3546 0.5431 -1.8268 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5850 0.9089 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2703 -0.9365 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3535 1.2337 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2221 2.5244 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4290 0.6740 -0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4289 1.5592 0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4725 0.6636 0.9124 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3028 -0.6367 0.1540 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7882 -0.6892 -0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2434 -1.2093 1.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6484 -2.5586 1.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 3.7768 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 3.4860 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 3.5218 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0751 1.4358 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 1.6590 3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9499 0.9679 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 -0.5691 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -0.5959 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 -1.4520 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2772 1.7335 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 -1.2012 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 0.9397 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 -0.6383 -3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 -0.3197 -3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 -2.4447 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 -1.6731 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -2.6842 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 -2.2552 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7949 -2.6394 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9483 -2.2771 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7550 -2.6668 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3393 -2.0200 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8512 -2.1082 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6175 0.6226 4.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4802 -0.7294 4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1892 -1.0816 4.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2146 1.5471 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0500 3.2134 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7346 3.3716 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3219 2.1479 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6900 2.2794 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9914 3.4093 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8145 1.9004 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7672 1.5475 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6450 -1.2733 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2526 0.4127 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7121 -0.4842 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0681 -1.8509 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5246 -2.1082 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9604 -3.2601 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8816 -1.8149 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2073 0.5696 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8729 0.3926 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5714 0.2681 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 1.7554 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8033 1.5349 -2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 -0.0055 -3.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 0.9867 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 -1.7059 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2357 -2.2283 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 -1.0758 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 -1.0117 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 -3.0210 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5029 -2.5461 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 -1.8277 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1243 -0.2230 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -1.9356 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2373 -1.5733 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 -0.6627 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5775 1.8740 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8054 1.9046 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0379 2.2943 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3493 3.2468 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5369 1.6358 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4638 0.4463 -3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6516 0.5210 -3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5246 2.0064 -3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2009 -1.2344 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8989 -1.4622 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2622 -1.3737 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9374 2.2415 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9006 2.1804 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5063 1.0742 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2476 0.4479 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8460 -0.6900 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6098 -1.4730 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6277 -1.3600 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6597 -0.6856 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1441 -1.1223 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0100 -3.0353 2.0081 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
9 7 1 1 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
19 17 1 6 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
25 23 1 1 0 0 0
25 26 1 0 0 0 0
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25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
15 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
5 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 1 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 47 1 6 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
55 58 1 1 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 60 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
2 70 1 0 0 0 0
2 71 1 0 0 0 0
3 72 1 1 0 0 0
4 73 1 0 0 0 0
4 74 1 0 0 0 0
4 75 1 0 0 0 0
5 76 1 1 0 0 0
6 77 1 0 0 0 0
10 78 1 0 0 0 0
10 79 1 0 0 0 0
10 80 1 0 0 0 0
11 81 1 0 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
12 84 1 0 0 0 0
15 85 1 6 0 0 0
16 86 1 0 0 0 0
20 87 1 0 0 0 0
20 88 1 0 0 0 0
20 89 1 0 0 0 0
21 90 1 0 0 0 0
21 91 1 0 0 0 0
21 92 1 0 0 0 0
22 93 1 0 0 0 0
26 94 1 0 0 0 0
26 95 1 0 0 0 0
26 96 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
28100 1 0 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
32104 1 6 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
37111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
43118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
49125 1 0 0 0 0
50126 1 6 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
54130 1 0 0 0 0
56131 1 0 0 0 0
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56133 1 0 0 0 0
57134 1 0 0 0 0
57135 1 0 0 0 0
57136 1 0 0 0 0
61137 1 0 0 0 0
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63141 1 0 0 0 0
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64143 1 6 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 0 0 0 0
M END
3D MOL for NP0008507 (Aspereline A)
RDKit 3D
146146 0 0 0 0 0 0 0 0999 V2000
-0.1720 3.1757 2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 1.7549 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 0.7523 2.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5141 -0.5904 2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 0.8028 0.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9615 -0.2565 0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 0.1390 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0499 1.4158 -1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -0.7695 -1.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9449 -0.1029 -2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8989 -2.0155 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -1.1916 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0328 -0.7071 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0327 0.3834 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2238 -1.6487 -0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2219 -1.3603 0.7415 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5993 -0.3893 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 0.7323 1.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8821 -0.5601 2.4108 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4958 -1.8610 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5258 -0.3942 3.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6503 0.6219 1.9677 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9305 0.4508 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4864 -0.6469 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6592 1.6427 0.8662 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9505 2.6120 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7351 2.3205 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8434 1.1856 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6999 0.2046 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9028 -0.2869 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5342 -0.2252 -1.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8334 -1.4527 -1.6128 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1093 -2.1918 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9297 0.0468 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 0.1624 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 -1.0975 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 0.7745 -0.9695 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 -0.1612 -1.6529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1979 0.6693 -3.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -1.3547 -2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -0.3694 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -0.1201 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6053 -0.8255 0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9583 -1.0275 0.6016 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6411 -2.1754 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1717 -1.2129 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7325 0.2300 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 1.2129 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 0.1808 0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9493 1.2957 -0.1553 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0523 2.2647 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3443 0.8151 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8539 0.1570 0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9763 1.0806 -1.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3546 0.5431 -1.8268 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5850 0.9089 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2703 -0.9365 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3535 1.2337 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2221 2.5244 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4290 0.6740 -0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4289 1.5592 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4725 0.6636 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3028 -0.6367 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7882 -0.6892 -0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2434 -1.2093 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6484 -2.5586 1.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 3.7768 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5069 3.5218 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0008507 (Aspereline A)
Mrv1652307012119563D
146146 0 0 0 0 999 V2000
-0.1720 3.1757 2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 1.7549 2.7684 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.1364 1.2129 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 0.1808 0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9493 1.2957 -0.1553 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0523 2.2647 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.4289 1.5592 0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4725 0.6636 0.9124 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.2434 -1.2093 1.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1696 3.7768 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
28100 1 0 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
32104 1 6 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 0 0 0 0
34109 1 0 0 0 0
34110 1 0 0 0 0
37111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
43118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
45121 1 0 0 0 0
46122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
49125 1 0 0 0 0
50126 1 6 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
54130 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
56133 1 0 0 0 0
57134 1 0 0 0 0
57135 1 0 0 0 0
57136 1 0 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
62139 1 0 0 0 0
62140 1 0 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
64143 1 6 0 0 0
65144 1 0 0 0 0
65145 1 0 0 0 0
66146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0008507
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)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])[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])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H80N10O11/c1-19-25(4)30(48-35(62)40(7,8)51-32(59)29(24(2)3)47-36(63)42(11,12)53-37(64)43(13,14)49-27(6)57)33(60)52-44(15,16)38(65)54-41(9,10)34(61)46-26(5)31(58)50-45(17,18)39(66)55-22-20-21-28(55)23-56/h24-26,28-30,56H,19-23H2,1-18H3,(H,46,61)(H,47,63)(H,48,62)(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,64)(H,54,65)/t25-,26-,28-,29-,30-/m0/s1
> <INCHI_KEY>
TYDXSTUVLGPNBK-VGHYBOITSA-N
> <FORMULA>
C45H80N10O11
> <MOLECULAR_WEIGHT>
937.194
> <EXACT_MASS>
936.600803436
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
102.82235184240878
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]-2-methylpropanamido}-N-{1-[(1-{[(1S)-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-3-methylpentanamide
> <ALOGPS_LOGP>
2.16
> <JCHEM_LOGP>
-0.819990224333331
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.87112251559334
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.525356402744336
> <JCHEM_POLAR_SURFACE_AREA>
302.44
> <JCHEM_REFRACTIVITY>
244.31140000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.20e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]-2-methylpropanamido}-N-{1-[(1-{[(1S)-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-3-methylpentanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0008507 (Aspereline A)
RDKit 3D
146146 0 0 0 0 0 0 0 0999 V2000
-0.1720 3.1757 2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 1.7549 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9296 0.7523 2.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5141 -0.5904 2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 0.8028 0.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9615 -0.2565 0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 0.1390 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0499 1.4158 -1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -0.7695 -1.5161 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9449 -0.1029 -2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8989 -2.0155 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -1.1916 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0328 -0.7071 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0327 0.3834 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2238 -1.6487 -0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2219 -1.3603 0.7415 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5993 -0.3893 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 0.7323 1.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8821 -0.5601 2.4108 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4958 -1.8610 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5258 -0.3942 3.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6503 0.6219 1.9677 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9305 0.4508 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4864 -0.6469 1.3865 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6592 1.6427 0.8662 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9505 2.6120 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7351 2.3205 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8434 1.1856 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6999 0.2046 -0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9028 -0.2869 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5342 -0.2252 -1.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8334 -1.4527 -1.6128 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1093 -2.1918 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9297 0.0468 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 0.1624 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 -1.0975 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0387 0.7745 -0.9695 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 -0.1612 -1.6529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1979 0.6693 -3.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2275 -1.3547 -2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 -0.3694 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -0.1201 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6053 -0.8255 0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9583 -1.0275 0.6016 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6411 -2.1754 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1717 -1.2129 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7325 0.2300 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 1.2129 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1470 0.1808 0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9493 1.2957 -0.1553 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0523 2.2647 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3443 0.8151 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8539 0.1570 0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9763 1.0806 -1.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3546 0.5431 -1.8268 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5850 0.9089 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2703 -0.9365 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3535 1.2337 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2221 2.5244 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4290 0.6740 -0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4289 1.5592 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4725 0.6636 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3028 -0.6367 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7882 -0.6892 -0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2434 -1.2093 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6484 -2.5586 1.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 3.7768 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 3.4860 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 3.5218 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0751 1.4358 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 1.6590 3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9499 0.9679 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 -0.5691 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -0.5959 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 -1.4520 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2772 1.7335 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 -1.2012 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1902 0.9397 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 -0.6383 -3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 -0.3197 -3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 -2.4447 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1696 -1.6731 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -2.6842 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 -2.2552 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7949 -2.6394 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9483 -2.2771 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7550 -2.6668 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3393 -2.0200 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8512 -2.1082 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6175 0.6226 4.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4802 -0.7294 4.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1892 -1.0816 4.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2146 1.5471 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0500 3.2134 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7346 3.3716 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3219 2.1479 2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6900 2.2794 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9914 3.4093 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8145 1.9004 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7672 1.5475 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6450 -1.2733 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2526 0.4127 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7121 -0.4842 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0681 -1.8509 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5246 -2.1082 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9604 -3.2601 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8816 -1.8149 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2073 0.5696 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8729 0.3926 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5714 0.2681 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0628 1.7554 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8033 1.5349 -2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 -0.0055 -3.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 0.9867 -3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 -1.7059 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2357 -2.2283 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 -1.0758 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8189 -1.0117 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 -3.0210 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5029 -2.5461 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 -1.8277 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1243 -0.2230 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -1.9356 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2373 -1.5733 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6156 -0.6627 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5775 1.8740 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8054 1.9046 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0379 2.2943 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3493 3.2468 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5369 1.6358 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4638 0.4463 -3.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6516 0.5210 -3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5246 2.0064 -3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2009 -1.2344 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8989 -1.4622 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2622 -1.3737 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9374 2.2415 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9006 2.1804 -0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5063 1.0742 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2476 0.4479 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8460 -0.6900 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6098 -1.4730 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6277 -1.3600 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6597 -0.6856 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1441 -1.1223 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0100 -3.0353 2.0081 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
9 7 1 1
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
19 17 1 6
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 2 0
25 23 1 1
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
29 31 2 0
15 32 1 0
32 33 1 0
32 34 1 0
5 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
38 41 1 1
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
44 47 1 6
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
55 58 1 1
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
64 60 1 0
1 67 1 0
1 68 1 0
1 69 1 0
2 70 1 0
2 71 1 0
3 72 1 1
4 73 1 0
4 74 1 0
4 75 1 0
5 76 1 1
6 77 1 0
10 78 1 0
10 79 1 0
10 80 1 0
11 81 1 0
11 82 1 0
11 83 1 0
12 84 1 0
15 85 1 6
16 86 1 0
20 87 1 0
20 88 1 0
20 89 1 0
21 90 1 0
21 91 1 0
21 92 1 0
22 93 1 0
26 94 1 0
26 95 1 0
26 96 1 0
27 97 1 0
27 98 1 0
27 99 1 0
28100 1 0
30101 1 0
30102 1 0
30103 1 0
32104 1 6
33105 1 0
33106 1 0
33107 1 0
34108 1 0
34109 1 0
34110 1 0
37111 1 0
39112 1 0
39113 1 0
39114 1 0
40115 1 0
40116 1 0
40117 1 0
43118 1 0
45119 1 0
45120 1 0
45121 1 0
46122 1 0
46123 1 0
46124 1 0
49125 1 0
50126 1 6
51127 1 0
51128 1 0
51129 1 0
54130 1 0
56131 1 0
56132 1 0
56133 1 0
57134 1 0
57135 1 0
57136 1 0
61137 1 0
61138 1 0
62139 1 0
62140 1 0
63141 1 0
63142 1 0
64143 1 6
65144 1 0
65145 1 0
66146 1 0
M END
PDB for NP0008507 (Aspereline A)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 -0.172 3.176 2.397 0.00 0.00 C+0 HETATM 2 C UNK 0 0.007 1.755 2.768 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.930 0.752 2.116 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.514 -0.590 2.704 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.982 0.803 0.674 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.962 -0.257 0.158 0.00 0.00 N+0 HETATM 7 C UNK 0 -2.930 0.139 -0.786 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.050 1.416 -1.003 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.771 -0.770 -1.516 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.945 -0.103 -2.941 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.899 -2.015 -1.924 0.00 0.00 C+0 HETATM 12 N UNK 0 -4.978 -1.192 -1.069 0.00 0.00 N+0 HETATM 13 C UNK 0 -6.033 -0.707 -0.294 0.00 0.00 C+0 HETATM 14 O UNK 0 -6.033 0.383 0.251 0.00 0.00 O+0 HETATM 15 C UNK 0 -7.224 -1.649 -0.172 0.00 0.00 C+0 HETATM 16 N UNK 0 -8.222 -1.360 0.742 0.00 0.00 N+0 HETATM 17 C UNK 0 -8.599 -0.389 1.584 0.00 0.00 C+0 HETATM 18 O UNK 0 -8.007 0.732 1.787 0.00 0.00 O+0 HETATM 19 C UNK 0 -9.882 -0.560 2.411 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.496 -1.861 2.199 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.526 -0.394 3.881 0.00 0.00 C+0 HETATM 22 N UNK 0 -10.650 0.622 1.968 0.00 0.00 N+0 HETATM 23 C UNK 0 -11.931 0.451 1.433 0.00 0.00 C+0 HETATM 24 O UNK 0 -12.486 -0.647 1.387 0.00 0.00 O+0 HETATM 25 C UNK 0 -12.659 1.643 0.866 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.950 2.612 1.952 0.00 0.00 C+0 HETATM 27 C UNK 0 -11.735 2.321 -0.128 0.00 0.00 C+0 HETATM 28 N UNK 0 -13.843 1.186 0.171 0.00 0.00 N+0 HETATM 29 C UNK 0 -13.700 0.205 -0.869 0.00 0.00 C+0 HETATM 30 C UNK 0 -14.903 -0.287 -1.581 0.00 0.00 C+0 HETATM 31 O UNK 0 -12.534 -0.225 -1.143 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.833 -1.453 -1.613 0.00 0.00 C+0 HETATM 33 C UNK 0 -9.109 -2.192 -1.711 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.930 0.047 -1.846 0.00 0.00 C+0 HETATM 35 C UNK 0 0.180 0.162 -0.069 0.00 0.00 C+0 HETATM 36 O UNK 0 0.274 -1.097 0.194 0.00 0.00 O+0 HETATM 37 N UNK 0 1.039 0.775 -0.970 0.00 0.00 N+0 HETATM 38 C UNK 0 1.962 -0.161 -1.653 0.00 0.00 C+0 HETATM 39 C UNK 0 2.198 0.669 -3.007 0.00 0.00 C+0 HETATM 40 C UNK 0 1.228 -1.355 -2.108 0.00 0.00 C+0 HETATM 41 C UNK 0 3.257 -0.369 -1.119 0.00 0.00 C+0 HETATM 42 O UNK 0 4.303 -0.120 -1.868 0.00 0.00 O+0 HETATM 43 N UNK 0 3.605 -0.826 0.178 0.00 0.00 N+0 HETATM 44 C UNK 0 4.958 -1.028 0.602 0.00 0.00 C+0 HETATM 45 C UNK 0 5.641 -2.175 -0.182 0.00 0.00 C+0 HETATM 46 C UNK 0 5.172 -1.213 2.064 0.00 0.00 C+0 HETATM 47 C UNK 0 5.732 0.230 0.206 0.00 0.00 C+0 HETATM 48 O UNK 0 5.136 1.213 -0.188 0.00 0.00 O+0 HETATM 49 N UNK 0 7.147 0.181 0.300 0.00 0.00 N+0 HETATM 50 C UNK 0 7.949 1.296 -0.155 0.00 0.00 C+0 HETATM 51 C UNK 0 8.052 2.265 1.042 0.00 0.00 C+0 HETATM 52 C UNK 0 9.344 0.815 -0.397 0.00 0.00 C+0 HETATM 53 O UNK 0 9.854 0.157 0.561 0.00 0.00 O+0 HETATM 54 N UNK 0 9.976 1.081 -1.575 0.00 0.00 N+0 HETATM 55 C UNK 0 11.355 0.543 -1.827 0.00 0.00 C+0 HETATM 56 C UNK 0 11.585 0.909 -3.296 0.00 0.00 C+0 HETATM 57 C UNK 0 11.270 -0.937 -1.754 0.00 0.00 C+0 HETATM 58 C UNK 0 12.354 1.234 -1.037 0.00 0.00 C+0 HETATM 59 O UNK 0 12.222 2.524 -1.006 0.00 0.00 O+0 HETATM 60 N UNK 0 13.429 0.674 -0.314 0.00 0.00 N+0 HETATM 61 C UNK 0 14.429 1.559 0.337 0.00 0.00 C+0 HETATM 62 C UNK 0 15.473 0.664 0.912 0.00 0.00 C+0 HETATM 63 C UNK 0 15.303 -0.637 0.154 0.00 0.00 C+0 HETATM 64 C UNK 0 13.788 -0.689 -0.045 0.00 0.00 C+0 HETATM 65 C UNK 0 13.243 -1.209 1.282 0.00 0.00 C+0 HETATM 66 O UNK 0 13.648 -2.559 1.423 0.00 0.00 O+0 HETATM 67 H UNK 0 0.170 3.777 3.314 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.216 3.486 2.236 0.00 0.00 H+0 HETATM 69 H UNK 0 0.507 3.522 1.607 0.00 0.00 H+0 HETATM 70 H UNK 0 1.075 1.436 2.573 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.208 1.659 3.886 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.950 0.968 2.527 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.912 -0.569 3.768 0.00 0.00 H+0 HETATM 74 H UNK 0 0.594 -0.596 2.797 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.935 -1.452 2.206 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.277 1.734 0.252 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.887 -1.201 0.561 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.190 0.940 -2.786 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.804 -0.638 -3.363 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.052 -0.320 -3.535 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.440 -2.445 -1.039 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.170 -1.673 -2.701 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.608 -2.684 -2.413 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.224 -2.255 -1.420 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.795 -2.639 -0.127 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.948 -2.277 0.782 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.755 -2.667 2.490 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.339 -2.020 2.945 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.851 -2.108 1.188 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.617 0.623 4.253 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.480 -0.729 4.052 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.189 -1.082 4.482 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.215 1.547 2.045 0.00 0.00 H+0 HETATM 94 H UNK 0 -12.050 3.213 2.252 0.00 0.00 H+0 HETATM 95 H UNK 0 -13.735 3.372 1.632 0.00 0.00 H+0 HETATM 96 H UNK 0 -13.322 2.148 2.885 0.00 0.00 H+0 HETATM 97 H UNK 0 -10.690 2.279 0.191 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.991 3.409 -0.212 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.815 1.900 -1.131 0.00 0.00 H+0 HETATM 100 H UNK 0 -14.767 1.548 0.399 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.645 -1.273 -2.082 0.00 0.00 H+0 HETATM 102 H UNK 0 -15.253 0.413 -2.341 0.00 0.00 H+0 HETATM 103 H UNK 0 -15.712 -0.484 -0.849 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.068 -1.851 -2.292 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.525 -2.108 -2.753 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.960 -3.260 -1.502 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.882 -1.815 -0.977 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.207 0.570 -0.900 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.873 0.393 -2.078 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.571 0.268 -2.672 0.00 0.00 H+0 HETATM 111 H UNK 0 1.063 1.755 -1.161 0.00 0.00 H+0 HETATM 112 H UNK 0 2.803 1.535 -2.801 0.00 0.00 H+0 HETATM 113 H UNK 0 2.565 -0.006 -3.770 0.00 0.00 H+0 HETATM 114 H UNK 0 1.161 0.987 -3.286 0.00 0.00 H+0 HETATM 115 H UNK 0 1.621 -1.706 -3.111 0.00 0.00 H+0 HETATM 116 H UNK 0 1.236 -2.228 -1.473 0.00 0.00 H+0 HETATM 117 H UNK 0 0.152 -1.076 -2.333 0.00 0.00 H+0 HETATM 118 H UNK 0 2.819 -1.012 0.858 0.00 0.00 H+0 HETATM 119 H UNK 0 4.933 -3.021 -0.271 0.00 0.00 H+0 HETATM 120 H UNK 0 6.503 -2.546 0.419 0.00 0.00 H+0 HETATM 121 H UNK 0 5.994 -1.828 -1.173 0.00 0.00 H+0 HETATM 122 H UNK 0 5.124 -0.223 2.555 0.00 0.00 H+0 HETATM 123 H UNK 0 4.461 -1.936 2.521 0.00 0.00 H+0 HETATM 124 H UNK 0 6.237 -1.573 2.210 0.00 0.00 H+0 HETATM 125 H UNK 0 7.616 -0.663 0.690 0.00 0.00 H+0 HETATM 126 H UNK 0 7.577 1.874 -0.974 0.00 0.00 H+0 HETATM 127 H UNK 0 8.805 1.905 1.748 0.00 0.00 H+0 HETATM 128 H UNK 0 7.038 2.294 1.506 0.00 0.00 H+0 HETATM 129 H UNK 0 8.349 3.247 0.657 0.00 0.00 H+0 HETATM 130 H UNK 0 9.537 1.636 -2.314 0.00 0.00 H+0 HETATM 131 H UNK 0 12.464 0.446 -3.739 0.00 0.00 H+0 HETATM 132 H UNK 0 10.652 0.521 -3.818 0.00 0.00 H+0 HETATM 133 H UNK 0 11.525 2.006 -3.368 0.00 0.00 H+0 HETATM 134 H UNK 0 10.201 -1.234 -2.126 0.00 0.00 H+0 HETATM 135 H UNK 0 11.899 -1.462 -2.495 0.00 0.00 H+0 HETATM 136 H UNK 0 11.262 -1.374 -0.744 0.00 0.00 H+0 HETATM 137 H UNK 0 13.937 2.241 1.082 0.00 0.00 H+0 HETATM 138 H UNK 0 14.901 2.180 -0.478 0.00 0.00 H+0 HETATM 139 H UNK 0 16.506 1.074 0.786 0.00 0.00 H+0 HETATM 140 H UNK 0 15.248 0.448 1.995 0.00 0.00 H+0 HETATM 141 H UNK 0 15.846 -0.690 -0.794 0.00 0.00 H+0 HETATM 142 H UNK 0 15.610 -1.473 0.848 0.00 0.00 H+0 HETATM 143 H UNK 0 13.628 -1.360 -0.882 0.00 0.00 H+0 HETATM 144 H UNK 0 13.660 -0.686 2.162 0.00 0.00 H+0 HETATM 145 H UNK 0 12.144 -1.122 1.379 0.00 0.00 H+0 HETATM 146 H UNK 0 13.010 -3.035 2.008 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 1 3 70 71 CONECT 3 2 4 5 72 CONECT 4 3 73 74 75 CONECT 5 3 6 35 76 CONECT 6 5 7 77 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 12 CONECT 10 9 78 79 80 CONECT 11 9 81 82 83 CONECT 12 9 13 84 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 32 85 CONECT 16 15 17 86 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 87 88 89 CONECT 21 19 90 91 92 CONECT 22 19 23 93 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 94 95 96 CONECT 27 25 97 98 99 CONECT 28 25 29 100 CONECT 29 28 30 31 CONECT 30 29 101 102 103 CONECT 31 29 CONECT 32 15 33 34 104 CONECT 33 32 105 106 107 CONECT 34 32 108 109 110 CONECT 35 5 36 37 CONECT 36 35 CONECT 37 35 38 111 CONECT 38 37 39 40 41 CONECT 39 38 112 113 114 CONECT 40 38 115 116 117 CONECT 41 38 42 43 CONECT 42 41 CONECT 43 41 44 118 CONECT 44 43 45 46 47 CONECT 45 44 119 120 121 CONECT 46 44 122 123 124 CONECT 47 44 48 49 CONECT 48 47 CONECT 49 47 50 125 CONECT 50 49 51 52 126 CONECT 51 50 127 128 129 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 55 130 CONECT 55 54 56 57 58 CONECT 56 55 131 132 133 CONECT 57 55 134 135 136 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 64 CONECT 61 60 62 137 138 CONECT 62 61 63 139 140 CONECT 63 62 64 141 142 CONECT 64 63 65 60 143 CONECT 65 64 66 144 145 CONECT 66 65 146 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 2 CONECT 72 3 CONECT 73 4 CONECT 74 4 CONECT 75 4 CONECT 76 5 CONECT 77 6 CONECT 78 10 CONECT 79 10 CONECT 80 10 CONECT 81 11 CONECT 82 11 CONECT 83 11 CONECT 84 12 CONECT 85 15 CONECT 86 16 CONECT 87 20 CONECT 88 20 CONECT 89 20 CONECT 90 21 CONECT 91 21 CONECT 92 21 CONECT 93 22 CONECT 94 26 CONECT 95 26 CONECT 96 26 CONECT 97 27 CONECT 98 27 CONECT 99 27 CONECT 100 28 CONECT 101 30 CONECT 102 30 CONECT 103 30 CONECT 104 32 CONECT 105 33 CONECT 106 33 CONECT 107 33 CONECT 108 34 CONECT 109 34 CONECT 110 34 CONECT 111 37 CONECT 112 39 CONECT 113 39 CONECT 114 39 CONECT 115 40 CONECT 116 40 CONECT 117 40 CONECT 118 43 CONECT 119 45 CONECT 120 45 CONECT 121 45 CONECT 122 46 CONECT 123 46 CONECT 124 46 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 51 CONECT 129 51 CONECT 130 54 CONECT 131 56 CONECT 132 56 CONECT 133 56 CONECT 134 57 CONECT 135 57 CONECT 136 57 CONECT 137 61 CONECT 138 61 CONECT 139 62 CONECT 140 62 CONECT 141 63 CONECT 142 63 CONECT 143 64 CONECT 144 65 CONECT 145 65 CONECT 146 66 MASTER 0 0 0 0 0 0 0 0 146 0 292 0 END SMILES for NP0008507 (Aspereline A)[H]OC([H])([H])[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)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])[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])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0008507 (Aspereline A)InChI=1S/C45H80N10O11/c1-19-25(4)30(48-35(62)40(7,8)51-32(59)29(24(2)3)47-36(63)42(11,12)53-37(64)43(13,14)49-27(6)57)33(60)52-44(15,16)38(65)54-41(9,10)34(61)46-26(5)31(58)50-45(17,18)39(66)55-22-20-21-28(55)23-56/h24-26,28-30,56H,19-23H2,1-18H3,(H,46,61)(H,47,63)(H,48,62)(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,64)(H,54,65)/t25-,26-,28-,29-,30-/m0/s1 3D Structure for NP0008507 (Aspereline A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H80N10O11 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 937.1940 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 936.60080 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]-2-methylpropanamido}-N-{1-[(1-{[(1S)-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-3-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-2-{2-[(2S)-2-[2-(2-acetamido-2-methylpropanamido)-2-methylpropanamido]-3-methylbutanamido]-2-methylpropanamido}-N-{1-[(1-{[(1S)-1-({1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-3-methylpentanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1CO | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H80N10O11/c1-19-25(4)30(48-35(62)40(7,8)51-32(59)29(24(2)3)47-36(63)42(11,12)53-37(64)43(13,14)49-27(6)57)33(60)52-44(15,16)38(65)54-41(9,10)34(61)46-26(5)31(58)50-45(17,18)39(66)55-22-20-21-28(55)23-56/h24-26,28-30,56H,19-23H2,1-18H3,(H,46,61)(H,47,63)(H,48,62)(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,64)(H,54,65)/t25-,26-,28-,29-,30-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TYDXSTUVLGPNBK-VGHYBOITSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019182 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 27024079 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44178844 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
