Showing NP-Card for Avermectin A1a (NP0021427)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:40:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:36:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021427 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Avermectin A1a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Avermectin A1a is found in Streptomyces and Streptomyces avermitilis. Based on a literature review very few articles have been published on (1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraen-2'-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021427 (Avermectin A1a)
Mrv1652307042108003D
137143 0 0 0 0 999 V2000
-8.7635 -4.0829 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3745 -3.6751 -0.6343 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9615 -4.3437 0.6778 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9027 -3.9681 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5156 -4.0897 0.9753 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1740 -2.7675 1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8118 -2.6043 0.9964 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0029 -3.6606 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 -4.6860 2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 -4.7840 2.2365 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4247 -6.2539 2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4612 -1.3131 1.7005 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0396 -0.1116 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5967 -0.1810 -0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0283 -1.4782 -0.9081 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4880 -1.4594 -0.9853 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0362 -0.6644 -2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 -0.0329 -2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 0.2321 -3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 0.3841 -0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1071 0.7623 -1.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0303 0.0462 -0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9084 -0.8181 -1.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2932 -0.2225 -1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1465 -0.7120 -2.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5668 0.3797 -2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 -0.4692 0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1033 0.0026 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0085 -0.9648 0.6719 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0902 -1.1959 -0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4588 -1.3439 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6511 -2.5623 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6649 -3.3166 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7635 -0.1804 1.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2539 0.9178 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5113 0.2814 1.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8837 0.5439 3.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5036 -0.6725 1.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 0.1840 1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1751 -0.8407 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 0.8151 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 1.5497 -0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9683 2.2381 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 2.4346 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 3.7456 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 4.5291 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 4.6727 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 5.6684 1.0484 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9204 5.7958 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9821 5.1997 -0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3375 4.8564 -1.1502 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2212 5.8592 -0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8077 6.5138 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8763 3.5728 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2070 3.1622 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2455 2.8301 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9535 3.2615 0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2779 2.2329 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 2.6068 2.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 1.0033 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 3.9100 -0.3450 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9633 3.1838 -1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4968 -2.6132 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7434 -4.7361 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3154 -4.6603 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3925 -3.2112 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 -2.5701 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6798 -3.9306 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0789 -5.4354 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1548 -2.8872 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8287 -4.5993 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4628 -4.3100 2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -4.5917 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 -3.5794 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9794 -5.4584 2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4944 -4.2316 3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 -6.7716 2.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4329 -6.4640 2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1971 -6.6481 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 -1.3496 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 -1.1724 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 -0.3459 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8506 0.6039 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4653 0.0752 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3215 -1.5753 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 -2.4898 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1243 -1.1162 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 -0.6324 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2566 -0.6175 -3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 0.5648 -4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 1.0612 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7762 -0.4189 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -0.6599 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 -1.8408 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -0.7472 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1589 0.8966 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0976 1.1187 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 0.8810 -3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2983 0.0189 -3.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -1.5618 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4510 -1.9263 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9101 -2.1090 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1336 -0.3512 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1946 -1.2637 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6443 -2.8238 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6705 -4.3591 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4036 -3.4111 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5490 -0.4610 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1679 0.7887 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1404 1.2554 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4126 1.4623 3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9897 0.6943 3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6508 -0.3392 4.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3558 0.8931 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2897 -0.3025 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7590 -1.6999 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -1.0913 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 1.2019 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 1.4287 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 2.6645 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 2.9479 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6898 1.9668 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 4.2169 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 5.0942 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 5.2624 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 6.6219 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 5.7082 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3367 4.8522 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3891 5.8511 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5673 7.2130 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0826 7.1536 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9854 3.8809 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1340 3.2434 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4768 2.1421 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 1.8963 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 4.1179 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 3.6650 -2.2931 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
7 6 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
27 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
20 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
57 61 1 0 0 0 0
61 62 1 6 0 0 0
15 63 1 0 0 0 0
10 5 1 0 0 0 0
60 13 1 0 0 0 0
63 7 1 0 0 0 0
41 22 1 0 0 0 0
61 47 1 0 0 0 0
38 29 1 0 0 0 0
61 50 1 0 0 0 0
1 64 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
2 67 1 0 0 0 0
2 68 1 0 0 0 0
3 69 1 6 0 0 0
4 70 1 0 0 0 0
4 71 1 0 0 0 0
4 72 1 0 0 0 0
5 73 1 6 0 0 0
8 74 1 0 0 0 0
9 75 1 0 0 0 0
10 76 1 1 0 0 0
11 77 1 0 0 0 0
11 78 1 0 0 0 0
11 79 1 0 0 0 0
12 80 1 0 0 0 0
12 81 1 0 0 0 0
13 82 1 6 0 0 0
14 83 1 0 0 0 0
14 84 1 0 0 0 0
15 85 1 6 0 0 0
16 86 1 0 0 0 0
16 87 1 0 0 0 0
17 88 1 0 0 0 0
19 89 1 0 0 0 0
19 90 1 0 0 0 0
19 91 1 0 0 0 0
20 92 1 1 0 0 0
22 93 1 1 0 0 0
23 94 1 0 0 0 0
23 95 1 0 0 0 0
24 96 1 6 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
27100 1 1 0 0 0
29101 1 1 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
31104 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 1 0 0 0
35109 1 0 0 0 0
36110 1 6 0 0 0
37111 1 0 0 0 0
37112 1 0 0 0 0
37113 1 0 0 0 0
39114 1 1 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
40117 1 0 0 0 0
42118 1 1 0 0 0
43119 1 0 0 0 0
43120 1 0 0 0 0
43121 1 0 0 0 0
44122 1 0 0 0 0
45123 1 0 0 0 0
46124 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
50127 1 6 0 0 0
51128 1 6 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
53131 1 0 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 0 0 0 0
57136 1 1 0 0 0
62137 1 0 0 0 0
M END
3D MOL for NP0021427 (Avermectin A1a)
RDKit 3D
137143 0 0 0 0 0 0 0 0999 V2000
-8.7635 -4.0829 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3745 -3.6751 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 -4.3437 0.6778 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9027 -3.9681 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5156 -4.0897 0.9753 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1740 -2.7675 1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8118 -2.6043 0.9964 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0029 -3.6606 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 -4.6860 2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0651 -4.7840 2.2365 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4247 -6.2539 2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4612 -1.3131 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 -0.1116 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5967 -0.1810 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0283 -1.4782 -0.9081 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4880 -1.4594 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 -0.6644 -2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 -0.0329 -2.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 0.2321 -3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 0.3841 -0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1071 0.7623 -1.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0303 0.0462 -0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9084 -0.8181 -1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2932 -0.2225 -1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1465 -0.7120 -2.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5668 0.3797 -2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 -0.4692 0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1033 0.0026 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0085 -0.9648 0.6719 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0902 -1.1959 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4588 -1.3439 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6511 -2.5623 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6649 -3.3166 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7635 -0.1804 1.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2539 0.9178 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5113 0.2814 1.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8837 0.5439 3.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5036 -0.6725 1.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 0.1840 1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1751 -0.8407 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 0.8151 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 1.5497 -0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9683 2.2381 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 2.4346 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 3.7456 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7131 4.5291 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 4.6727 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 5.6684 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9204 5.7958 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9821 5.1997 -0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3375 4.8564 -1.1502 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2212 5.8592 -0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8077 6.5138 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8763 3.5728 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2070 3.1622 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2455 2.8301 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9535 3.2615 0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2779 2.2329 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 2.6068 2.0873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7520 1.0033 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 3.9100 -0.3450 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9633 3.1838 -1.4865 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4968 -2.6132 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7434 -4.7361 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3154 -4.6603 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3925 -3.2112 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 -2.5701 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6798 -3.9306 -1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0789 -5.4354 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1548 -2.8872 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8287 -4.5993 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4628 -4.3100 2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -4.5917 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
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62137 1 0
M END
3D SDF for NP0021427 (Avermectin A1a)
Mrv1652307042108003D
137143 0 0 0 0 999 V2000
-8.7635 -4.0829 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7264 0.2321 -3.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 0.3841 -0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1071 0.7623 -1.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9084 -0.8181 -1.3084 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.8100 -0.4692 0.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1033 0.0026 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0085 -0.9648 0.6719 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0902 -1.1959 -0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4588 -1.3439 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.2539 0.9178 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5113 0.2814 1.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.1751 -0.8407 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 0.8151 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 1.5497 -0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9683 2.2381 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.9897 0.6943 3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
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55134 1 0 0 0 0
56135 1 0 0 0 0
57136 1 1 0 0 0
62137 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021427
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])\C(=C([H])/C([H])([H])[C@@]4([H])O[C@]5(O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])=C5[H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]5([H])C([H])=C(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]6([H])OC([H])([H])\C(=C(/[H])\C(\[H])=C([H])/[C@]3([H])C([H])([H])[H])[C@@]56O[H])C4([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13-,28-16-,33-15-/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48+,49+/m0/s1
> <INCHI_KEY>
AFSHKCWTGFDXJR-FXHJFCRNSA-N
> <FORMULA>
C49H74O14
> <MOLECULAR_WEIGHT>
887.117
> <EXACT_MASS>
886.507857063
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
99.3191166440836
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one
> <ALOGPS_LOGP>
4.35
> <JCHEM_LOGP>
6.491559428666665
> <ALOGPS_LOGS>
-5.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.31016059073654
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.508513908799916
> <JCHEM_PKA_STRONGEST_BASIC>
-3.443775544412641
> <JCHEM_POLAR_SURFACE_AREA>
159.06
> <JCHEM_REFRACTIVITY>
235.93100000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021427 (Avermectin A1a)
RDKit 3D
137143 0 0 0 0 0 0 0 0999 V2000
-8.7635 -4.0829 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3745 -3.6751 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7839 0.3841 -0.9253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1071 0.7623 -1.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0303 0.0462 -0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.0902 -1.1959 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2539 0.9178 0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5113 0.2814 1.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8837 0.5439 3.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5036 -0.6725 1.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8171 0.1840 1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1751 -0.8407 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 0.8151 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0367 1.5497 -0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9683 2.2381 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 2.4346 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4968 -2.6132 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8287 -4.5993 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4144 -1.1724 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1243 -1.1162 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2566 -0.6175 -3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 0.5648 -4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 1.0612 -3.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7762 -0.4189 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -0.6599 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 -1.8408 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -0.7472 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1589 0.8966 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0976 1.1187 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 0.8810 -3.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2983 0.0189 -3.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -1.5618 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4510 -1.9263 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9101 -2.1090 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1336 -0.3512 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1946 -1.2637 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6443 -2.8238 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6705 -4.3591 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4036 -3.4111 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5490 -0.4610 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1679 0.7887 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1404 1.2554 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4126 1.4623 3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9897 0.6943 3.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6508 -0.3392 4.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3558 0.8931 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2897 -0.3025 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7590 -1.6999 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -1.0913 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 1.2019 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3345 1.4287 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 2.6645 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4320 2.9479 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1914 4.2169 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 5.0942 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6532 5.2624 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 6.6219 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3749 5.7082 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3891 5.8511 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5673 7.2130 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0826 7.1536 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9854 3.8809 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1340 3.2434 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4768 2.1421 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 1.8963 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 4.1179 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 3.6650 -2.2931 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
7 6 1 6
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
7 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
27 39 1 0
39 40 1 0
39 41 1 0
20 42 1 0
42 43 1 0
42 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
51 54 1 0
54 55 1 0
54 56 2 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
57 61 1 0
61 62 1 6
15 63 1 0
10 5 1 0
60 13 1 0
63 7 1 0
41 22 1 0
61 47 1 0
38 29 1 0
61 50 1 0
1 64 1 0
1 65 1 0
1 66 1 0
2 67 1 0
2 68 1 0
3 69 1 6
4 70 1 0
4 71 1 0
4 72 1 0
5 73 1 6
8 74 1 0
9 75 1 0
10 76 1 1
11 77 1 0
11 78 1 0
11 79 1 0
12 80 1 0
12 81 1 0
13 82 1 6
14 83 1 0
14 84 1 0
15 85 1 6
16 86 1 0
16 87 1 0
17 88 1 0
19 89 1 0
19 90 1 0
19 91 1 0
20 92 1 1
22 93 1 1
23 94 1 0
23 95 1 0
24 96 1 6
26 97 1 0
26 98 1 0
26 99 1 0
27100 1 1
29101 1 1
30102 1 0
30103 1 0
31104 1 6
33105 1 0
33106 1 0
33107 1 0
34108 1 1
35109 1 0
36110 1 6
37111 1 0
37112 1 0
37113 1 0
39114 1 1
40115 1 0
40116 1 0
40117 1 0
42118 1 1
43119 1 0
43120 1 0
43121 1 0
44122 1 0
45123 1 0
46124 1 0
48125 1 0
48126 1 0
50127 1 6
51128 1 6
53129 1 0
53130 1 0
53131 1 0
55132 1 0
55133 1 0
55134 1 0
56135 1 0
57136 1 1
62137 1 0
M END
PDB for NP0021427 (Avermectin A1a)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -8.764 -4.083 -1.058 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.375 -3.675 -0.634 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.962 -4.344 0.678 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.903 -3.968 1.790 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.516 -4.090 0.975 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.174 -2.768 1.111 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.812 -2.604 0.996 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.003 -3.661 1.657 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.584 -4.686 2.240 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.065 -4.784 2.236 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.425 -6.254 2.230 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.461 -1.313 1.700 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.040 -0.112 0.969 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.597 -0.181 -0.448 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.028 -1.478 -0.908 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.488 -1.459 -0.985 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.036 -0.664 -2.151 0.00 0.00 C+0 HETATM 18 C UNK 0 0.128 -0.033 -2.196 0.00 0.00 C+0 HETATM 19 C UNK 0 0.726 0.232 -3.530 0.00 0.00 C+0 HETATM 20 C UNK 0 0.784 0.384 -0.925 0.00 0.00 C+0 HETATM 21 O UNK 0 2.107 0.762 -1.139 0.00 0.00 O+0 HETATM 22 C UNK 0 3.030 0.046 -0.393 0.00 0.00 C+0 HETATM 23 C UNK 0 3.908 -0.818 -1.308 0.00 0.00 C+0 HETATM 24 C UNK 0 5.293 -0.223 -1.250 0.00 0.00 C+0 HETATM 25 O UNK 0 6.146 -0.712 -2.226 0.00 0.00 O+0 HETATM 26 C UNK 0 6.567 0.380 -2.996 0.00 0.00 C+0 HETATM 27 C UNK 0 5.810 -0.469 0.150 0.00 0.00 C+0 HETATM 28 O UNK 0 7.103 0.003 0.318 0.00 0.00 O+0 HETATM 29 C UNK 0 8.008 -0.965 0.672 0.00 0.00 C+0 HETATM 30 C UNK 0 9.090 -1.196 -0.349 0.00 0.00 C+0 HETATM 31 C UNK 0 10.459 -1.344 0.278 0.00 0.00 C+0 HETATM 32 O UNK 0 10.651 -2.562 0.873 0.00 0.00 O+0 HETATM 33 C UNK 0 11.665 -3.317 0.299 0.00 0.00 C+0 HETATM 34 C UNK 0 10.764 -0.180 1.214 0.00 0.00 C+0 HETATM 35 O UNK 0 11.254 0.918 0.507 0.00 0.00 O+0 HETATM 36 C UNK 0 9.511 0.281 1.931 0.00 0.00 C+0 HETATM 37 C UNK 0 9.884 0.544 3.378 0.00 0.00 C+0 HETATM 38 O UNK 0 8.504 -0.673 1.927 0.00 0.00 O+0 HETATM 39 C UNK 0 4.817 0.184 1.082 0.00 0.00 C+0 HETATM 40 C UNK 0 4.175 -0.841 2.011 0.00 0.00 C+0 HETATM 41 O UNK 0 3.819 0.815 0.405 0.00 0.00 O+0 HETATM 42 C UNK 0 0.037 1.550 -0.288 0.00 0.00 C+0 HETATM 43 C UNK 0 0.968 2.238 0.713 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.344 2.435 -1.410 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.271 3.746 -1.349 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.713 4.529 -0.231 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.964 4.673 0.122 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.620 5.668 1.048 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.920 5.796 0.572 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.982 5.200 -0.686 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.338 4.856 -1.150 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.221 5.859 -0.709 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.808 6.514 -1.790 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.876 3.573 -0.690 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.207 3.162 -1.278 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.245 2.830 0.176 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.954 3.261 0.729 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.278 2.233 1.535 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.181 2.607 2.087 0.00 0.00 O+0 HETATM 60 O UNK 0 -3.752 1.003 1.696 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.137 3.910 -0.345 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.963 3.184 -1.486 0.00 0.00 O+0 HETATM 63 O UNK 0 -3.497 -2.613 -0.330 0.00 0.00 O+0 HETATM 64 H UNK 0 -8.743 -4.736 -1.967 0.00 0.00 H+0 HETATM 65 H UNK 0 -9.315 -4.660 -0.296 0.00 0.00 H+0 HETATM 66 H UNK 0 -9.393 -3.211 -1.335 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.419 -2.570 -0.449 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.680 -3.931 -1.445 0.00 0.00 H+0 HETATM 69 H UNK 0 -7.079 -5.435 0.506 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.155 -2.887 1.783 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.829 -4.599 1.661 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.463 -4.310 2.745 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.941 -4.592 0.147 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.889 -3.579 1.655 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.979 -5.458 2.723 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.494 -4.232 3.099 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.717 -6.772 2.916 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.433 -6.464 2.582 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.197 -6.648 1.218 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.009 -1.350 2.687 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.414 -1.172 1.939 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.162 -0.346 0.961 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.851 0.604 -0.682 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.465 0.075 -1.137 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.321 -1.575 -2.011 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.107 -2.490 -1.137 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.124 -1.116 -0.030 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.746 -0.632 -2.993 0.00 0.00 H+0 HETATM 89 H UNK 0 1.257 -0.618 -3.957 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.026 0.565 -4.281 0.00 0.00 H+0 HETATM 91 H UNK 0 1.459 1.061 -3.414 0.00 0.00 H+0 HETATM 92 H UNK 0 0.776 -0.419 -0.193 0.00 0.00 H+0 HETATM 93 H UNK 0 2.452 -0.660 0.234 0.00 0.00 H+0 HETATM 94 H UNK 0 3.917 -1.841 -0.921 0.00 0.00 H+0 HETATM 95 H UNK 0 3.563 -0.747 -2.354 0.00 0.00 H+0 HETATM 96 H UNK 0 5.159 0.897 -1.323 0.00 0.00 H+0 HETATM 97 H UNK 0 7.098 1.119 -2.356 0.00 0.00 H+0 HETATM 98 H UNK 0 5.734 0.881 -3.500 0.00 0.00 H+0 HETATM 99 H UNK 0 7.298 0.019 -3.726 0.00 0.00 H+0 HETATM 100 H UNK 0 5.816 -1.562 0.345 0.00 0.00 H+0 HETATM 101 H UNK 0 7.451 -1.926 0.750 0.00 0.00 H+0 HETATM 102 H UNK 0 8.910 -2.109 -0.953 0.00 0.00 H+0 HETATM 103 H UNK 0 9.134 -0.351 -1.045 0.00 0.00 H+0 HETATM 104 H UNK 0 11.195 -1.264 -0.549 0.00 0.00 H+0 HETATM 105 H UNK 0 12.644 -2.824 0.334 0.00 0.00 H+0 HETATM 106 H UNK 0 11.671 -4.359 0.678 0.00 0.00 H+0 HETATM 107 H UNK 0 11.404 -3.411 -0.789 0.00 0.00 H+0 HETATM 108 H UNK 0 11.549 -0.461 1.946 0.00 0.00 H+0 HETATM 109 H UNK 0 11.168 0.789 -0.476 0.00 0.00 H+0 HETATM 110 H UNK 0 9.140 1.255 1.518 0.00 0.00 H+0 HETATM 111 H UNK 0 9.413 1.462 3.776 0.00 0.00 H+0 HETATM 112 H UNK 0 10.990 0.694 3.474 0.00 0.00 H+0 HETATM 113 H UNK 0 9.651 -0.339 4.021 0.00 0.00 H+0 HETATM 114 H UNK 0 5.356 0.893 1.766 0.00 0.00 H+0 HETATM 115 H UNK 0 3.290 -0.303 2.462 0.00 0.00 H+0 HETATM 116 H UNK 0 3.759 -1.700 1.467 0.00 0.00 H+0 HETATM 117 H UNK 0 4.827 -1.091 2.857 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.813 1.202 0.316 0.00 0.00 H+0 HETATM 119 H UNK 0 1.335 1.429 1.376 0.00 0.00 H+0 HETATM 120 H UNK 0 1.816 2.664 0.178 0.00 0.00 H+0 HETATM 121 H UNK 0 0.432 2.948 1.358 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.690 1.967 -2.320 0.00 0.00 H+0 HETATM 123 H UNK 0 0.191 4.217 -2.252 0.00 0.00 H+0 HETATM 124 H UNK 0 0.059 5.094 0.356 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.653 5.262 2.058 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.068 6.622 1.071 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.375 5.708 -1.453 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.337 4.852 -2.269 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.389 5.851 -2.447 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.567 7.213 -1.332 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.083 7.154 -2.301 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.985 3.881 -0.949 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.134 3.243 -2.379 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.477 2.142 -0.940 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.679 1.896 0.490 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.205 4.118 1.449 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.213 3.665 -2.293 0.00 0.00 H+0 CONECT 1 2 64 65 66 CONECT 2 1 3 67 68 CONECT 3 2 4 5 69 CONECT 4 3 70 71 72 CONECT 5 3 6 10 73 CONECT 6 5 7 CONECT 7 6 8 12 63 CONECT 8 7 9 74 CONECT 9 8 10 75 CONECT 10 9 11 5 76 CONECT 11 10 77 78 79 CONECT 12 7 13 80 81 CONECT 13 12 14 60 82 CONECT 14 13 15 83 84 CONECT 15 14 16 63 85 CONECT 16 15 17 86 87 CONECT 17 16 18 88 CONECT 18 17 19 20 CONECT 19 18 89 90 91 CONECT 20 18 21 42 92 CONECT 21 20 22 CONECT 22 21 23 41 93 CONECT 23 22 24 94 95 CONECT 24 23 25 27 96 CONECT 25 24 26 CONECT 26 25 97 98 99 CONECT 27 24 28 39 100 CONECT 28 27 29 CONECT 29 28 30 38 101 CONECT 30 29 31 102 103 CONECT 31 30 32 34 104 CONECT 32 31 33 CONECT 33 32 105 106 107 CONECT 34 31 35 36 108 CONECT 35 34 109 CONECT 36 34 37 38 110 CONECT 37 36 111 112 113 CONECT 38 36 29 CONECT 39 27 40 41 114 CONECT 40 39 115 116 117 CONECT 41 39 22 CONECT 42 20 43 44 118 CONECT 43 42 119 120 121 CONECT 44 42 45 122 CONECT 45 44 46 123 CONECT 46 45 47 124 CONECT 47 46 48 61 CONECT 48 47 49 125 126 CONECT 49 48 50 CONECT 50 49 51 61 127 CONECT 51 50 52 54 128 CONECT 52 51 53 CONECT 53 52 129 130 131 CONECT 54 51 55 56 CONECT 55 54 132 133 134 CONECT 56 54 57 135 CONECT 57 56 58 61 136 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 13 CONECT 61 57 62 47 50 CONECT 62 61 137 CONECT 63 15 7 CONECT 64 1 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 2 CONECT 69 3 CONECT 70 4 CONECT 71 4 CONECT 72 4 CONECT 73 5 CONECT 74 8 CONECT 75 9 CONECT 76 10 CONECT 77 11 CONECT 78 11 CONECT 79 11 CONECT 80 12 CONECT 81 12 CONECT 82 13 CONECT 83 14 CONECT 84 14 CONECT 85 15 CONECT 86 16 CONECT 87 16 CONECT 88 17 CONECT 89 19 CONECT 90 19 CONECT 91 19 CONECT 92 20 CONECT 93 22 CONECT 94 23 CONECT 95 23 CONECT 96 24 CONECT 97 26 CONECT 98 26 CONECT 99 26 CONECT 100 27 CONECT 101 29 CONECT 102 30 CONECT 103 30 CONECT 104 31 CONECT 105 33 CONECT 106 33 CONECT 107 33 CONECT 108 34 CONECT 109 35 CONECT 110 36 CONECT 111 37 CONECT 112 37 CONECT 113 37 CONECT 114 39 CONECT 115 40 CONECT 116 40 CONECT 117 40 CONECT 118 42 CONECT 119 43 CONECT 120 43 CONECT 121 43 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 48 CONECT 126 48 CONECT 127 50 CONECT 128 51 CONECT 129 53 CONECT 130 53 CONECT 131 53 CONECT 132 55 CONECT 133 55 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 62 MASTER 0 0 0 0 0 0 0 0 137 0 286 0 END SMILES for NP0021427 (Avermectin A1a)[H]O[C@@]1([H])[C@@]([H])(O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])\C(=C([H])/C([H])([H])[C@@]4([H])O[C@]5(O[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])=C5[H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]5([H])C([H])=C(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]6([H])OC([H])([H])\C(=C(/[H])\C(\[H])=C([H])/[C@]3([H])C([H])([H])[H])[C@@]56O[H])C4([H])[H])C([H])([H])[H])C([H])([H])[C@]2([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]1([H])OC([H])([H])[H])C([H])([H])[H] INCHI for NP0021427 (Avermectin A1a)InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13-,28-16-,33-15-/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48+,49+/m0/s1 3D Structure for NP0021427 (Avermectin A1a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H74O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 887.1170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 886.50786 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'R,2S,4'S,5S,6R,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)/[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C/C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C=C[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13-,28-16-,33-15-/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48+,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AFSHKCWTGFDXJR-FXHJFCRNSA-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 | NPA005185 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 52085447 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 122362212 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
