Showing NP-Card for Azaspiracid 10 (NP0085376)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:55:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:55:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085376 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Azaspiracid 10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Azaspiracid 10 is found in Mytilus edulis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085376 (Azaspiracid 10)
Mrv1652304292207552D
66 74 0 0 1 0 999 V2000
0.8364 19.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5928 18.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 18.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 17.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 16.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 16.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3843 15.7600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1407 15.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 14.6108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9447 15.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5623 14.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 13.7257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0579 13.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4762 13.0214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2846 12.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3775 12.0367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6266 11.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 12.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7402 11.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 12.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 13.0079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0013 13.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0953 11.6301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8064 12.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1021 10.8051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2885 10.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9133 10.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4488 10.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1730 9.5498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7084 8.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3617 9.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0859 8.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6213 7.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3455 7.2173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2391 6.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6247 5.1855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0120 5.7379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7568 6.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9692 6.5618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5216 7.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 6.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 6.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3478 5.3492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7967 4.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5239 5.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 5.9986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2511 5.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 6.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2738 6.7762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2416 5.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7354 7.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4486 5.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0010 5.8410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7785 5.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9583 6.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2746 8.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8263 10.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2601 10.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3411 11.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6513 13.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 13.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 14.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 14.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 15.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 13.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 19.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 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 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
12 21 1 0 0 0 0
21 22 1 6 0 0 0
16 23 1 6 0 0 0
23 24 1 6 0 0 0
25 23 1 1 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 6 0 0 0
29 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 0 0 0 0
34 33 1 6 0 0 0
34 35 1 0 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
34 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
42 49 1 0 0 0 0
42 50 1 6 0 0 0
37 50 1 0 0 0 0
39 51 1 1 0 0 0
36 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
34 55 1 0 0 0 0
32 56 2 0 0 0 0
31 57 1 0 0 0 0
25 57 1 0 0 0 0
28 58 1 6 0 0 0
16 59 1 1 0 0 0
14 60 1 6 0 0 0
12 61 1 1 0 0 0
9 61 1 6 0 0 0
9 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
7 64 1 0 0 0 0
63 65 1 0 0 0 0
2 66 2 0 0 0 0
M END
3D MOL for NP0085376 (Azaspiracid 10)
RDKit 3D
132140 0 0 0 0 0 0 0 0999 V2000
-2.0827 -1.6982 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 -0.8538 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 -0.3629 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0826 -0.8073 0.9685 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3148 -2.2838 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0532 -2.9066 -0.0697 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4507 -4.2552 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1322 -2.0943 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0735 -0.6099 -1.1233 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0503 -0.2758 -0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3488 -0.0651 -0.5117 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3093 1.3224 -0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2657 1.8189 0.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2717 0.8820 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3668 -0.2843 0.9815 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1825 -0.1213 1.6168 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9084 3.1492 0.6131 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8873 3.8270 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1784 3.9030 0.6605 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0292 4.7998 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6715 2.5305 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6229 1.7259 -0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5467 2.0021 -1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 -0.5482 0.5171 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2736 -0.5267 1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4821 0.3750 0.3524 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1311 1.6337 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 0.4812 0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7103 0.7493 2.3636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 -0.7540 0.7824 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9613 -0.6113 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 -1.9934 2.0033 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5198 -2.4826 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7389 -2.6621 0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0089 -3.4963 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8400 -2.6584 -0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4050 -1.2585 -0.3158 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0111 -1.0843 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9666 -0.1936 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6003 -0.0013 2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4039 0.6217 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1079 0.9226 -0.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3278 1.8710 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6192 3.1602 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8343 4.0874 -2.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1970 4.7112 -2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4419 5.4988 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6036 5.6274 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6778 6.1245 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7137 -0.3023 -1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0275 -1.4310 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 -3.2521 -0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9800 -4.5156 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4015 -3.6282 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1317 -2.7983 1.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0929 -1.8633 1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 0.1708 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 -0.2318 -1.7142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6161 0.8498 -1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 -1.2334 -0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6093 -1.8182 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0855 -2.0930 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7544 -1.9545 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8801 0.8057 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1921 -0.4502 2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3844 -2.8255 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9482 -2.4392 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1223 -3.1585 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8593 -4.1269 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2080 -5.0639 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7035 -4.4989 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1163 -2.2941 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3696 -2.3984 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8827 -0.1482 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2207 -0.5035 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8792 1.3632 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2991 0.5443 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9241 -1.1917 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0183 3.1115 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5269 4.8605 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0503 3.3571 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9529 4.3170 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9432 4.7690 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1340 4.5122 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9148 5.8409 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0398 2.0192 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5340 2.6409 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9260 0.6426 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5639 2.4324 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3997 2.6640 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6924 1.0725 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 0.5965 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 2.2067 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3748 1.3335 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4826 -0.1216 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 -0.8532 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 0.0225 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -0.0386 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 -2.0360 3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8381 -4.5093 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5550 -3.5723 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5758 -2.7382 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9240 -2.8040 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6888 -1.6771 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5709 0.4999 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9549 0.5809 3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8538 -1.0181 2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0870 0.0415 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9270 1.5341 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3969 1.3257 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2606 1.5543 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6878 3.4836 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6456 3.5936 -3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0846 4.9041 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9751 3.9150 -2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2789 5.3709 -3.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4270 5.7162 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2253 -2.5568 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8056 -4.3484 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 -4.7175 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0534 -5.3943 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4848 -3.5916 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4767 -4.7197 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7635 -3.4790 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -0.5371 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8243 1.1648 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6576 -0.7832 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7390 1.0116 -2.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 -2.0732 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -2.3758 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 -2.5295 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 -1.0692 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
30 31 1 0
31 32 1 0
32 33 1 0
34 33 1 1
34 35 1 0
35 36 1 0
36 37 1 0
37 51 1 1
37 50 1 0
50 42 1 0
42 41 1 0
41 39 1 0
39 40 1 0
39 38 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
46 47 1 0
47 49 1 0
47 48 2 0
34 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
30 28 1 0
28 29 1 0
28 26 1 0
26 27 1 6
26 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 24 1 0
24 25 1 0
24 2 1 0
2 1 2 3
2 3 1 0
4 3 1 1
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
13 12 1 6
13 14 1 0
14 15 1 0
15 16 1 0
13 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
56 30 1 0
25 26 1 0
10 4 1 0
15 11 1 0
55 32 1 0
16 4 1 0
51 34 1 0
22 13 1 0
38 37 1 0
30 96 1 6
31 97 1 0
31 98 1 0
32 99 1 1
35100 1 0
35101 1 0
36102 1 0
36103 1 0
42110 1 1
41108 1 0
41109 1 0
40105 1 0
40106 1 0
40107 1 0
38104 1 0
43111 1 0
44112 1 0
45113 1 0
45114 1 0
46115 1 0
46116 1 0
49117 1 0
52118 1 6
53119 1 0
53120 1 0
53121 1 0
54122 1 0
54123 1 0
55124 1 1
28 94 1 6
29 95 1 0
27 93 1 0
57125 1 0
57126 1 0
58127 1 6
59128 1 0
60129 1 1
61130 1 0
61131 1 0
61132 1 0
24 92 1 6
1 62 1 0
1 63 1 0
3 64 1 0
3 65 1 0
5 66 1 0
5 67 1 0
6 68 1 1
7 69 1 0
7 70 1 0
7 71 1 0
8 72 1 0
8 73 1 0
9 74 1 6
11 75 1 6
14 76 1 0
14 77 1 0
15 78 1 6
17 79 1 0
18 80 1 0
18 81 1 0
19 82 1 1
20 83 1 0
20 84 1 0
20 85 1 0
21 86 1 0
21 87 1 0
22 88 1 6
23 89 1 0
23 90 1 0
23 91 1 0
M END
3D SDF for NP0085376 (Azaspiracid 10)
Mrv1652304292207552D
66 74 0 0 1 0 999 V2000
0.8364 19.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5928 18.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6857 18.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4421 17.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 16.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 16.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3843 15.7600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1407 15.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 14.6108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9447 15.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5623 14.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2329 13.7257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0579 13.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4762 13.0214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2846 12.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3775 12.0367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6266 11.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0696 12.3036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7402 11.5472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2446 12.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 13.0079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0013 13.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0953 11.6301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8064 12.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1021 10.8051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2885 10.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9133 10.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4488 10.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1730 9.5498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7084 8.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3617 9.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0859 8.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6213 7.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3455 7.2173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2391 6.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6247 5.1855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0120 5.7379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7568 6.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9692 6.5618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5216 7.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 6.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 6.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3478 5.3492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7967 4.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5239 5.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 5.9986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2511 5.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 6.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2738 6.7762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2416 5.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7354 7.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4486 5.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0010 5.8410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7785 5.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9583 6.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2746 8.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8263 10.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2601 10.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3411 11.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6513 13.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4118 13.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 14.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8138 14.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7209 15.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 13.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2562 19.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 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 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
12 21 1 0 0 0 0
21 22 1 6 0 0 0
16 23 1 6 0 0 0
23 24 1 6 0 0 0
25 23 1 1 0 0 0
25 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 6 0 0 0
29 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 0 0 0 0
34 33 1 6 0 0 0
34 35 1 0 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
34 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
42 49 1 0 0 0 0
42 50 1 6 0 0 0
37 50 1 0 0 0 0
39 51 1 1 0 0 0
36 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
34 55 1 0 0 0 0
32 56 2 0 0 0 0
31 57 1 0 0 0 0
25 57 1 0 0 0 0
28 58 1 6 0 0 0
16 59 1 1 0 0 0
14 60 1 6 0 0 0
12 61 1 1 0 0 0
9 61 1 6 0 0 0
9 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
7 64 1 0 0 0 0
63 65 1 0 0 0 0
2 66 2 0 0 0 0
M END
> <DATABASE_ID>
NP0085376
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC(C)=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)C[C@H](O)[C@H](C)[C@H](O1)C(=C)C[C@]12C[C@H](C)C[C@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C
> <INCHI_IDENTIFIER>
InChI=1S/C47H71NO13/c1-25-15-32(10-8-9-11-39(50)51)55-43(19-25)12-13-47(61-43)30(6)17-34-35(58-47)18-37(54-34)42(52)46(53)22-33(49)31(7)40(60-46)28(4)21-44-20-26(2)16-36(56-44)41-38(57-44)23-45(59-41)29(5)14-27(3)24-48-45/h8,10,19,26-27,29-38,40-42,48-49,52-53H,4,9,11-18,20-24H2,1-3,5-7H3,(H,50,51)/b10-8+/t26-,27+,29-,30+,31+,32-,33+,34+,35+,36+,37-,38+,40-,41+,42+,43-,44-,45-,46-,47-/m1/s1
> <INCHI_KEY>
OQAYNQAOZANDDU-PVPVOSDPSA-N
> <FORMULA>
C47H71NO13
> <MOLECULAR_WEIGHT>
858.079
> <EXACT_MASS>
857.49254135
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
93.29339691239228
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-[(S)-[(2R,4S,5S,6S)-2,4-dihydroxy-5-methyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0^{2,6}]dodecane]-8'-yl]prop-1-en-2-yl}oxan-2-yl](hydroxy)methyl]-4'',6-dimethyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid
> <ALOGPS_LOGP>
2.50
> <JCHEM_LOGP>
3.738086642694464
> <ALOGPS_LOGS>
-4.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.949855276513945
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.029400952165654
> <JCHEM_PKA_STRONGEST_BASIC>
9.321642834195954
> <JCHEM_POLAR_SURFACE_AREA>
183.85999999999999
> <JCHEM_REFRACTIVITY>
222.6748000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-[(S)-[(2R,4S,5S,6S)-2,4-dihydroxy-5-methyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0^{2,6}]dodecane]-8'-yl]prop-1-en-2-yl}oxan-2-yl](hydroxy)methyl]-4'',6-dimethyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085376 (Azaspiracid 10)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 O UNK 0 1.561 35.854 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 2.973 35.239 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.147 33.709 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.559 33.094 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.732 31.564 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.144 30.949 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.317 29.419 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 7.729 28.804 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 7.903 27.274 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.230 28.054 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.383 27.033 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.768 25.621 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 11.308 25.634 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 12.089 24.307 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 13.598 23.999 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.771 22.469 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 12.370 21.831 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 11.330 22.967 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 10.715 21.555 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 9.790 22.954 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.009 24.281 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.469 24.269 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 15.111 21.709 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 16.439 22.490 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 15.124 20.170 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 13.605 20.425 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 16.638 20.449 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 17.638 19.278 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 17.123 17.826 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.122 16.655 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 15.609 17.547 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 15.094 16.095 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 16.093 14.924 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 15.578 13.472 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 15.380 11.408 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 14.233 9.680 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 13.089 10.711 0.000 0.00 0.00 C+0 HETATM 38 H UNK 0 14.479 11.373 0.000 0.00 0.00 H+0 HETATM 39 C UNK 0 13.009 12.249 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 14.040 13.392 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 11.522 12.648 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 10.682 11.357 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.983 9.985 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.821 8.693 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.445 9.905 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 7.607 11.197 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.069 11.118 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.307 12.569 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 9.844 12.649 0.000 0.00 0.00 N+0 HETATM 50 O UNK 0 11.651 10.160 0.000 0.00 0.00 O+0 HETATM 51 H UNK 0 12.573 13.725 0.000 0.00 0.00 H+0 HETATM 52 C UNK 0 15.771 9.759 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.802 10.903 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 18.253 10.388 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 16.722 12.441 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.579 15.815 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 14.609 18.718 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 19.152 19.558 0.000 0.00 0.00 O+0 HETATM 59 H UNK 0 13.703 20.930 0.000 0.00 0.00 H+0 HETATM 60 H UNK 0 10.549 24.294 0.000 0.00 0.00 H+0 HETATM 61 O UNK 0 8.235 25.770 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 6.664 26.358 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 5.252 26.973 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 5.079 28.503 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.014 26.058 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 4.212 36.154 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 66 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 64 CONECT 8 7 9 CONECT 9 8 10 61 62 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 21 61 CONECT 13 12 14 CONECT 14 13 15 18 60 CONECT 15 14 16 CONECT 16 15 17 23 59 CONECT 17 16 18 CONECT 18 17 14 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 12 22 CONECT 22 21 CONECT 23 16 24 25 CONECT 24 23 CONECT 25 23 26 27 57 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 58 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 57 CONECT 32 31 33 56 CONECT 33 32 34 CONECT 34 33 35 40 55 CONECT 35 34 36 CONECT 36 35 37 52 CONECT 37 36 38 39 50 CONECT 38 37 CONECT 39 37 40 41 51 CONECT 40 39 34 CONECT 41 39 42 CONECT 42 41 43 49 50 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 42 CONECT 50 42 37 CONECT 51 39 CONECT 52 36 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 34 CONECT 56 32 CONECT 57 31 25 CONECT 58 28 CONECT 59 16 CONECT 60 14 CONECT 61 12 9 CONECT 62 9 63 CONECT 63 62 64 65 CONECT 64 63 7 CONECT 65 63 CONECT 66 2 MASTER 0 0 0 0 0 0 0 0 66 0 148 0 END SMILES for NP0085376 (Azaspiracid 10)[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC(C)=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)C[C@H](O)[C@H](C)[C@H](O1)C(=C)C[C@]12C[C@H](C)C[C@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C INCHI for NP0085376 (Azaspiracid 10)InChI=1S/C47H71NO13/c1-25-15-32(10-8-9-11-39(50)51)55-43(19-25)12-13-47(61-43)30(6)17-34-35(58-47)18-37(54-34)42(52)46(53)22-33(49)31(7)40(60-46)28(4)21-44-20-26(2)16-36(56-44)41-38(57-44)23-45(59-41)29(5)14-27(3)24-48-45/h8,10,19,26-27,29-38,40-42,48-49,52-53H,4,9,11-18,20-24H2,1-3,5-7H3,(H,50,51)/b10-8+/t26-,27+,29-,30+,31+,32-,33+,34+,35+,36+,37-,38+,40-,41+,42+,43-,44-,45-,46-,47-/m1/s1 3D Structure for NP0085376 (Azaspiracid 10) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H71NO13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 858.0790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 857.49254 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-[(S)-[(2R,4S,5S,6S)-2,4-dihydroxy-5-methyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0^{2,6}]dodecane]-8'-yl]prop-1-en-2-yl}oxan-2-yl](hydroxy)methyl]-4'',6-dimethyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-[(S)-[(2R,4S,5S,6S)-2,4-dihydroxy-5-methyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0^{2,6}]dodecane]-8'-yl]prop-1-en-2-yl}oxan-2-yl](hydroxy)methyl]-4'',6-dimethyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC(C)=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@@]1(O)C[C@H](O)[C@H](C)[C@H](O1)C(=C)C[C@]12C[C@H](C)C[C@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H71NO13/c1-25-15-32(10-8-9-11-39(50)51)55-43(19-25)12-13-47(61-43)30(6)17-34-35(58-47)18-37(54-34)42(52)46(53)22-33(49)31(7)40(60-46)28(4)21-44-20-26(2)16-36(56-44)41-38(57-44)23-45(59-41)29(5)14-27(3)24-48-45/h8,10,19,26-27,29-38,40-42,48-49,52-53H,4,9,11-18,20-24H2,1-3,5-7H3,(H,50,51)/b10-8+/t26-,27+,29-,30+,31+,32-,33+,34+,35+,36+,37-,38+,40-,41+,42+,43-,44-,45-,46-,47-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OQAYNQAOZANDDU-PVPVOSDPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
