Showing NP-Card for (+)-Lasonolide A (NP0079146)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 00:11:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 00:11:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0079146 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (+)-Lasonolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (+)-Lasonolide A is found in Forcepia sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0079146 ((+)-Lasonolide A)
Mrv1652304292202112D
50 52 0 0 1 0 999 V2000
-4.4947 -4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 -4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1155 -4.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8857 -4.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5269 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9762 -3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1897 -2.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1465 -1.6039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4321 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4321 -0.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6398 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8429 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0190 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 -0.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 -1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9448 -1.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 -2.7004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7025 -3.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 -3.9379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9880 -4.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -3.9379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2735 -3.1129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4490 -3.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 -1.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -4.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -5.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 -5.5879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2988 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 -4.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -5.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -5.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -6.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8712 -5.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5857 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 -5.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5857 -4.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 -6.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1465 0.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8610 -0.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8610 -1.1914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5755 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5755 0.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7299 -3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 1 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
21 20 1 1 0 0 0
1 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
19 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 6 0 0 0
26 27 1 0 0 0 0
23 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 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
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
32 44 1 1 0 0 0
10 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
8 47 1 0 0 0 0
47 48 1 1 0 0 0
46 49 1 6 0 0 0
6 50 1 0 0 0 0
M END
3D MOL for NP0079146 ((+)-Lasonolide A)
RDKit 3D
110112 0 0 0 0 0 0 0 0999 V2000
3.8569 -0.5823 2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 -0.9751 1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2642 -0.6835 2.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9920 0.2991 1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3760 0.6233 2.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1964 -0.6556 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3419 1.1861 3.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8059 -1.7209 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4225 -1.0265 -0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5789 -1.3938 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1014 -2.5054 -2.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3063 -0.4642 -2.6723 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6341 -1.0953 -3.8869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 0.7289 -2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9515 1.4251 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 1.6042 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5948 1.1181 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6733 0.1205 -1.5964 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0551 0.5514 -0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 1.1208 -0.6069 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0652 2.5493 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 3.2243 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 3.1199 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 1.7918 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9281 1.3164 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 1.8616 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8407 2.3319 -1.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0180 1.9221 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1384 0.8771 1.7027 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9165 -0.3815 1.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9825 -1.4199 2.0996 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2181 -2.7001 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2956 -2.9510 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 -2.1267 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 -1.7882 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 -2.4858 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1294 -2.6022 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 -3.8188 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 -1.6278 -1.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 -0.8029 -2.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7777 0.6872 -1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 -0.7557 -2.5683 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9399 -0.2801 -3.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4117 -2.1940 -2.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 -2.8396 -3.5455 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0076 -1.2290 3.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1055 -0.3574 2.6608 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9267 -0.0569 3.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6379 0.9192 2.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4587 1.1231 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8686 -0.7867 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 -0.0489 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 -1.6536 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1599 -0.3452 3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1755 -0.1530 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4545 1.2411 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8712 1.3288 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2428 -1.0729 3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1995 -0.4361 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7190 -1.3960 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5290 1.9107 3.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3052 1.7557 3.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3716 0.3864 4.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2277 -2.7526 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 -1.8469 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2502 -0.1805 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7930 -1.4578 -4.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6881 0.5090 -3.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1284 1.4579 -3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6912 1.8420 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3897 2.1370 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0032 2.0652 -2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 0.7612 -3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4458 -0.6128 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7543 0.5461 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 3.0865 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 3.9137 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9001 3.7774 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 3.5933 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6223 -0.9081 -4.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3987 -2.6807 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 -2.1762 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 -3.2755 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4585 -2.1578 3.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5306 -0.6672 4.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7378 -0.9749 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7897 0.3083 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8577 1.7738 2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4959 2.1560 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1279 0.3983 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5056 0.8378 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0
5 7 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 1 2 3
2 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 41 1 0
41 40 1 0
40 39 1 0
39 37 1 0
37 38 2 0
37 36 1 0
36 35 2 0
35 34 1 0
34 33 2 0
33 32 1 0
32 31 1 0
31 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
49 29 1 0
29 30 1 0
29 28 1 0
28 26 2 0
26 27 1 0
26 25 1 0
25 24 2 0
24 23 1 0
23 22 1 0
22 21 2 0
40 42 1 0
42 43 1 6
42 44 1 0
44 45 1 0
42 18 1 0
21 20 1 0
30 31 1 0
6 58 1 0
6 59 1 0
6 60 1 0
5 57 1 6
7 61 1 0
7 62 1 0
7 63 1 0
4 55 1 0
4 56 1 0
3 53 1 0
3 54 1 0
1 51 1 0
1 52 1 0
8 64 1 0
8 65 1 0
12 66 1 1
13 67 1 0
14 68 1 0
14 69 1 0
15 70 1 0
16 71 1 0
17 72 1 0
17 73 1 0
18 74 1 1
20 75 1 1
41 95 1 0
41 96 1 0
40 94 1 6
36 93 1 0
35 92 1 0
34 91 1 0
33 90 1 0
32 88 1 0
32 89 1 0
31 87 1 1
46103 1 0
46104 1 0
47105 1 6
48106 1 0
49107 1 1
50108 1 0
50109 1 0
50110 1 0
29 86 1 1
28 85 1 0
27 82 1 0
27 83 1 0
27 84 1 0
25 81 1 0
24 80 1 0
23 78 1 0
23 79 1 0
22 77 1 0
21 76 1 0
43 97 1 0
43 98 1 0
43 99 1 0
44100 1 0
44101 1 0
45102 1 0
M END
3D SDF for NP0079146 ((+)-Lasonolide A)
Mrv1652304292202112D
50 52 0 0 1 0 999 V2000
-4.4947 -4.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 -4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1155 -4.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8857 -4.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5269 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9762 -3.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1897 -2.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1465 -1.6039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4321 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4321 -0.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6398 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8429 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0190 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 0.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6077 -0.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 -1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9448 -1.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 -2.7004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7025 -3.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 -3.9379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9880 -4.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -3.9379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2735 -3.1129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4490 -3.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8363 -2.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2237 -1.6848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -4.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -5.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 -5.5879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2988 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 -4.3504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -5.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -5.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -6.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8712 -5.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5857 -5.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 -5.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5857 -4.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5844 -6.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1465 0.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8610 -0.3664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8610 -1.1914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5755 -1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5755 0.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7299 -3.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 1 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
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19 20 1 6 0 0 0
21 20 1 1 0 0 0
1 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
19 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 6 0 0 0
26 27 1 0 0 0 0
23 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 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
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
32 44 1 1 0 0 0
10 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
8 47 1 0 0 0 0
47 48 1 1 0 0 0
46 49 1 6 0 0 0
6 50 1 0 0 0 0
M END
> <DATABASE_ID>
NP0079146
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)CCC(=C)COC(=O)[C@@H](O)C\C=C/C[C@H]1O[C@@H]2C[C@H](OC(=O)\C=C/C=C\C[C@@H]3C[C@@H](O)[C@H](C)[C@@H](O3)\C=C(\C)/C=C\C\C=C/2)[C@]1(C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8-,14-13-,15-9-,17-10-,20-12-,29-23-/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m0/s1
> <INCHI_KEY>
XYYABYHBQHRGAT-NALMUHBPSA-N
> <FORMULA>
C41H60O9
> <MOLECULAR_WEIGHT>
696.922
> <EXACT_MASS>
696.423733512
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
77.68402541570414
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-methyl-2-methylidenehexyl (2S,4Z)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate
> <ALOGPS_LOGP>
5.72
> <JCHEM_LOGP>
6.109241338999999
> <ALOGPS_LOGS>
-5.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.564474213116533
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.642593227899454
> <JCHEM_PKA_STRONGEST_BASIC>
-2.817068261779479
> <JCHEM_POLAR_SURFACE_AREA>
131.75
> <JCHEM_REFRACTIVITY>
201.55050000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-methylidenehexyl (2S,4Z)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0079146 ((+)-Lasonolide A)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 -8.390 -8.514 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.878 -8.913 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.416 -8.832 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.853 -8.280 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -14.050 -7.311 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -14.889 -6.019 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -15.287 -4.532 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -15.207 -2.994 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -13.873 -2.224 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -13.873 -0.684 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -12.394 0.479 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -10.907 0.878 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.369 0.797 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.931 0.245 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.734 -0.724 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.896 -2.015 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.489 -1.389 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -5.497 -3.503 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.578 -5.041 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.911 -5.811 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.911 -7.351 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.578 -8.121 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.244 -7.351 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.244 -5.811 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.705 -5.757 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.428 -4.505 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.151 -3.145 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.910 -8.121 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.910 -9.661 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.577 -10.431 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.243 -9.661 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.091 -10.431 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.424 -9.661 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 2.424 -8.121 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 3.758 -10.431 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 5.092 -9.661 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.426 -10.431 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.426 -11.971 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 7.759 -9.661 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.093 -10.431 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.427 -9.661 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 11.760 -10.431 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.427 -8.121 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 1.091 -11.971 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -15.207 0.086 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -16.541 -0.684 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -16.541 -2.224 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -17.874 -2.994 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -17.874 0.086 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -16.296 -6.646 0.000 0.00 0.00 C+0 CONECT 1 2 21 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 50 CONECT 7 6 8 CONECT 8 7 9 47 CONECT 9 8 10 CONECT 10 9 11 45 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 1 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 CONECT 28 23 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 44 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 CONECT 44 32 CONECT 45 10 46 CONECT 46 45 47 49 CONECT 47 46 8 48 CONECT 48 47 CONECT 49 46 CONECT 50 6 MASTER 0 0 0 0 0 0 0 0 50 0 104 0 END SMILES for NP0079146 ((+)-Lasonolide A)CC(C)CCC(=C)COC(=O)[C@@H](O)C\C=C/C[C@H]1O[C@@H]2C[C@H](OC(=O)\C=C/C=C\C[C@@H]3C[C@@H](O)[C@H](C)[C@@H](O3)\C=C(\C)/C=C\C\C=C/2)[C@]1(C)CO INCHI for NP0079146 ((+)-Lasonolide A)InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8-,14-13-,15-9-,17-10-,20-12-,29-23-/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m0/s1 3D Structure for NP0079146 ((+)-Lasonolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H60O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 696.9220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 696.42373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-methyl-2-methylidenehexyl (2S,4Z)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-methyl-2-methylidenehexyl (2S,4Z)-2-hydroxy-6-[(1S,4Z,6E,9R,11R,12S,13S,14E,16Z,19E,21R,23R,24R)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCC(=C)COC(=O)[C@@H](O)C\C=C/C[C@H]1O[C@@H]2C[C@H](OC(=O)\C=C/C=C\C[C@@H]3C[C@@H](O)[C@H](C)[C@@H](O3)\C=C(\C)/C=C\C\C=C/2)[C@]1(C)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8-,14-13-,15-9-,17-10-,20-12-,29-23-/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XYYABYHBQHRGAT-NALMUHBPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||