Showing NP-Card for iriomoteolide-1a (NP0025196)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:23:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | iriomoteolide-1a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | iriomoteolide-1a is found in Amphidinium Species. iriomoteolide-1a was first documented in 2007 (Tsuda, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025196 (iriomoteolide-1a)
Mrv1652306192119233D
82 83 0 0 0 0 999 V2000
2.2186 2.4605 5.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 1.8478 4.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 0.3987 4.5485 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0917 0.2833 4.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5666 -1.1811 3.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2526 -2.0399 2.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 -2.6814 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -2.7347 1.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9545 -4.0966 1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 -2.1515 -0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0674 -2.2278 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -2.7407 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 -4.2466 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 -2.0090 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -0.5399 -2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 0.1966 -1.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 -0.1870 -3.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 1.2199 -3.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0386 1.4107 -5.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3113 1.1119 -5.6973 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4368 1.9785 -5.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 -0.3680 -5.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3360 -1.3070 -6.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -0.4629 -6.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 1.6293 -2.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9488 3.0557 -3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 1.4213 -1.4027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8703 2.3608 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 1.9554 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 2.7900 1.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2136 4.3050 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 2.5480 0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 2.3102 2.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8205 3.0345 3.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 2.5394 3.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2314 0.9113 2.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 3.5082 5.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3367 1.9291 6.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -0.1171 3.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -0.0662 5.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 0.7822 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -1.6466 4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 -1.1702 3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -2.1620 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 -3.2559 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -2.1824 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -4.3859 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -1.0901 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -3.2620 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -1.7379 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -1.7209 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -4.6431 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 -4.5822 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 -4.7051 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -2.5090 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 1.8350 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 0.8174 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 2.4571 -5.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1926 1.4492 -6.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 1.9333 -5.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1314 3.0288 -5.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 1.6505 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 -0.7130 -4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -2.3157 -6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -1.3784 -5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -0.9782 -7.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 -1.3584 -6.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 0.9468 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 3.3606 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 3.7789 -3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 3.1249 -4.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 0.3785 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 1.5619 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 3.4119 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 0.8930 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 4.8576 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2254 4.6161 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 4.6349 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 1.7489 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4657 3.1034 4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 2.1207 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 3.6121 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
29 28 2 0 0 0 0
22 24 1 0 0 0 0
3 4 1 0 0 0 0
30 31 1 0 0 0 0
28 27 1 0 0 0 0
17 15 1 0 0 0 0
4 36 1 0 0 0 0
15 14 1 0 0 0 0
27 25 1 0 0 0 0
14 12 2 0 0 0 0
36 33 1 0 0 0 0
12 13 1 0 0 0 0
25 18 1 0 0 0 0
12 10 1 0 0 0 0
33 35 1 0 0 0 0
10 8 1 0 0 0 0
18 19 1 0 0 0 0
8 7 1 0 0 0 0
7 6 2 0 0 0 0
6 5 1 0 0 0 0
19 20 1 0 0 0 0
4 5 1 0 0 0 0
33 30 1 0 0 0 0
2 1 2 3 0 0 0
20 22 1 0 0 0 0
8 9 1 0 0 0 0
2 3 1 0 0 0 0
4 41 1 1 0 0 0
22 23 1 0 0 0 0
10 11 1 0 0 0 0
30 29 1 0 0 0 0
25 26 1 0 0 0 0
18 17 1 0 0 0 0
30 32 1 6 0 0 0
2 35 1 0 0 0 0
33 34 1 1 0 0 0
20 21 1 0 0 0 0
15 16 2 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
29 75 1 0 0 0 0
28 74 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
25 68 1 6 0 0 0
18 56 1 1 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 6 0 0 0
22 63 1 1 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
24 67 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
14 55 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
10 48 1 1 0 0 0
8 46 1 1 0 0 0
7 45 1 0 0 0 0
6 44 1 0 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
9 47 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
32 79 1 0 0 0 0
34 80 1 0 0 0 0
M END
3D MOL for NP0025196 (iriomoteolide-1a)
RDKit 3D
82 83 0 0 0 0 0 0 0 0999 V2000
2.2186 2.4605 5.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 1.8478 4.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 0.3987 4.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 0.2833 4.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5666 -1.1811 3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 -2.0399 2.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 -2.6814 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -2.7347 1.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9545 -4.0966 1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 -2.1515 -0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0674 -2.2278 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -2.7407 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 -4.2466 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 -2.0090 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -0.5399 -2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 0.1966 -1.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 -0.1870 -3.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 1.2199 -3.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0386 1.4107 -5.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3113 1.1119 -5.6973 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4368 1.9785 -5.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 -0.3680 -5.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3360 -1.3070 -6.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -0.4629 -6.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 1.6293 -2.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9488 3.0557 -3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 1.4213 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 2.3608 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 1.9554 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 2.7900 1.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2136 4.3050 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 2.5480 0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 2.3102 2.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8205 3.0345 3.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 2.5394 3.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 0.9113 2.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 3.5082 5.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3367 1.9291 6.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -0.1171 3.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -0.0662 5.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 0.7822 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -1.6466 4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 -1.1702 3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -2.1620 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 -3.2559 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -2.1824 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -4.3859 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -1.0901 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -3.2620 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -1.7379 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -1.7209 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -4.6431 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 -4.5822 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 -4.7051 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -2.5090 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 1.8350 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 0.8174 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 2.4571 -5.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1926 1.4492 -6.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 1.9333 -5.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1314 3.0288 -5.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 1.6505 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 -0.7130 -4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -2.3157 -6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -1.3784 -5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -0.9782 -7.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 -1.3584 -6.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 0.9468 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 3.3606 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 3.7789 -3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 3.1249 -4.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 0.3785 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 1.5619 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 3.4119 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 0.8930 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 4.8576 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2254 4.6161 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 4.6349 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 1.7489 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4657 3.1034 4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 2.1207 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 3.6121 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
29 28 2 0
22 24 1 0
3 4 1 0
30 31 1 0
28 27 1 0
17 15 1 0
4 36 1 0
15 14 1 0
27 25 1 0
14 12 2 0
36 33 1 0
12 13 1 0
25 18 1 0
12 10 1 0
33 35 1 0
10 8 1 0
18 19 1 0
8 7 1 0
7 6 2 0
6 5 1 0
19 20 1 0
4 5 1 0
33 30 1 0
2 1 2 3
20 22 1 0
8 9 1 0
2 3 1 0
4 41 1 1
22 23 1 0
10 11 1 0
30 29 1 0
25 26 1 0
18 17 1 0
30 32 1 6
2 35 1 0
33 34 1 1
20 21 1 0
15 16 2 0
3 39 1 0
3 40 1 0
35 81 1 0
35 82 1 0
29 75 1 0
28 74 1 0
27 72 1 0
27 73 1 0
25 68 1 6
18 56 1 1
19 57 1 0
19 58 1 0
20 59 1 6
22 63 1 1
23 64 1 0
23 65 1 0
23 66 1 0
21 60 1 0
21 61 1 0
21 62 1 0
24 67 1 0
31 76 1 0
31 77 1 0
31 78 1 0
14 55 1 0
13 52 1 0
13 53 1 0
13 54 1 0
10 48 1 1
8 46 1 1
7 45 1 0
6 44 1 0
5 42 1 0
5 43 1 0
1 37 1 0
1 38 1 0
9 47 1 0
11 49 1 0
11 50 1 0
11 51 1 0
26 69 1 0
26 70 1 0
26 71 1 0
32 79 1 0
34 80 1 0
M END
3D SDF for NP0025196 (iriomoteolide-1a)
Mrv1652306192119233D
82 83 0 0 0 0 999 V2000
2.2186 2.4605 5.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 1.8478 4.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 0.3987 4.5485 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0917 0.2833 4.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5666 -1.1811 3.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2526 -2.0399 2.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 -2.6814 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -2.7347 1.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9545 -4.0966 1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 -2.1515 -0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0674 -2.2278 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -2.7407 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 -4.2466 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 -2.0090 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -0.5399 -2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 0.1966 -1.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 -0.1870 -3.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 1.2199 -3.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0386 1.4107 -5.0030 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3113 1.1119 -5.6973 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4368 1.9785 -5.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 -0.3680 -5.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3360 -1.3070 -6.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -0.4629 -6.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 1.6293 -2.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9488 3.0557 -3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 1.4213 -1.4027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8703 2.3608 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 1.9554 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 2.7900 1.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2136 4.3050 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 2.5480 0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 2.3102 2.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8205 3.0345 3.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 2.5394 3.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2314 0.9113 2.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 3.5082 5.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3367 1.9291 6.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -0.1171 3.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -0.0662 5.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 0.7822 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -1.6466 4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 -1.1702 3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -2.1620 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 -3.2559 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -2.1824 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -4.3859 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -1.0901 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -3.2620 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -1.7379 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -1.7209 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -4.6431 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 -4.5822 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 -4.7051 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -2.5090 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 1.8350 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 0.8174 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 2.4571 -5.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1926 1.4492 -6.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 1.9333 -5.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1314 3.0288 -5.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 1.6505 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 -0.7130 -4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -2.3157 -6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -1.3784 -5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -0.9782 -7.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 -1.3584 -6.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 0.9468 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 3.3606 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 3.7789 -3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 3.1249 -4.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 0.3785 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 1.5619 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 3.4119 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 0.8930 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 4.8576 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2254 4.6161 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 4.6349 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 1.7489 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4657 3.1034 4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 2.1207 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 3.6121 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
29 28 2 0 0 0 0
22 24 1 0 0 0 0
3 4 1 0 0 0 0
30 31 1 0 0 0 0
28 27 1 0 0 0 0
17 15 1 0 0 0 0
4 36 1 0 0 0 0
15 14 1 0 0 0 0
27 25 1 0 0 0 0
14 12 2 0 0 0 0
36 33 1 0 0 0 0
12 13 1 0 0 0 0
25 18 1 0 0 0 0
12 10 1 0 0 0 0
33 35 1 0 0 0 0
10 8 1 0 0 0 0
18 19 1 0 0 0 0
8 7 1 0 0 0 0
7 6 2 0 0 0 0
6 5 1 0 0 0 0
19 20 1 0 0 0 0
4 5 1 0 0 0 0
33 30 1 0 0 0 0
2 1 2 3 0 0 0
20 22 1 0 0 0 0
8 9 1 0 0 0 0
2 3 1 0 0 0 0
4 41 1 1 0 0 0
22 23 1 0 0 0 0
10 11 1 0 0 0 0
30 29 1 0 0 0 0
25 26 1 0 0 0 0
18 17 1 0 0 0 0
30 32 1 6 0 0 0
2 35 1 0 0 0 0
33 34 1 1 0 0 0
20 21 1 0 0 0 0
15 16 2 0 0 0 0
3 39 1 0 0 0 0
3 40 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
29 75 1 0 0 0 0
28 74 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
25 68 1 6 0 0 0
18 56 1 1 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 6 0 0 0
22 63 1 1 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
24 67 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
14 55 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
10 48 1 1 0 0 0
8 46 1 1 0 0 0
7 45 1 0 0 0 0
6 44 1 0 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
1 37 1 0 0 0 0
1 38 1 0 0 0 0
9 47 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
32 79 1 0 0 0 0
34 80 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025196
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])OC(=O)\C([H])=C(C([H])([H])[H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C([H])=C([H])/C([H])([H])[C@]2([H])O[C@@](O[H])(C([H])([H])C(=C([H])[H])C2([H])[H])[C@](O[H])(\C([H])=C([H])\C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3/b12-8-,13-9+,20-16-/t19-,21-,22+,23-,24-,25-,26+,28+,29-/m0/s1
> <INCHI_KEY>
LZLQZSMXUGFMJF-AGPORRGZSA-N
> <FORMULA>
C29H46O7
> <MOLECULAR_WEIGHT>
506.68
> <EXACT_MASS>
506.324353821
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
56.75495428143407
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,3E,6S,7R,10Z,12R,13S,14Z,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
> <ALOGPS_LOGP>
3.34
> <JCHEM_LOGP>
4.067260784
> <ALOGPS_LOGS>
-4.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.560486196630194
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.851107477188084
> <JCHEM_PKA_STRONGEST_BASIC>
-1.23480886710768
> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002
> <JCHEM_REFRACTIVITY>
143.33160000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.62e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3E,6S,7R,10Z,12R,13S,14Z,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025196 (iriomoteolide-1a)
RDKit 3D
82 83 0 0 0 0 0 0 0 0999 V2000
2.2186 2.4605 5.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 1.8478 4.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 0.3987 4.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 0.2833 4.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5666 -1.1811 3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 -2.0399 2.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 -2.6814 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 -2.7347 1.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9545 -4.0966 1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 -2.1515 -0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0674 -2.2278 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 -2.7407 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 -4.2466 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 -2.0090 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -0.5399 -2.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9245 0.1966 -1.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 -0.1870 -3.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 1.2199 -3.4714 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0386 1.4107 -5.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3113 1.1119 -5.6973 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4368 1.9785 -5.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 -0.3680 -5.7648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3360 -1.3070 -6.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8609 -0.4629 -6.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 1.6293 -2.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9488 3.0557 -3.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 1.4213 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 2.3608 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8788 1.9554 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0063 2.7900 1.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2136 4.3050 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 2.5480 0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 2.3102 2.7052 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8205 3.0345 3.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5704 2.5394 3.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2314 0.9113 2.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5064 3.5082 5.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3367 1.9291 6.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -0.1171 3.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4161 -0.0662 5.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 0.7822 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -1.6466 4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 -1.1702 3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -2.1620 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 -3.2559 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 -2.1824 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -4.3859 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -1.0901 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -3.2620 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -1.7379 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7476 -1.7209 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -4.6431 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 -4.5822 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 -4.7051 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -2.5090 -2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 1.8350 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8234 0.8174 -5.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2669 2.4571 -5.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1926 1.4492 -6.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 1.9333 -5.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1314 3.0288 -5.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 1.6505 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0911 -0.7130 -4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -2.3157 -6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -1.3784 -5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -0.9782 -7.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 -1.3584 -6.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2730 0.9468 -3.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 3.3606 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 3.7789 -3.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 3.1249 -4.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 0.3785 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 1.5619 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 3.4119 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 0.8930 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 4.8576 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2254 4.6161 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 4.6349 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 1.7489 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4657 3.1034 4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3174 2.1207 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 3.6121 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
29 28 2 0
22 24 1 0
3 4 1 0
30 31 1 0
28 27 1 0
17 15 1 0
4 36 1 0
15 14 1 0
27 25 1 0
14 12 2 0
36 33 1 0
12 13 1 0
25 18 1 0
12 10 1 0
33 35 1 0
10 8 1 0
18 19 1 0
8 7 1 0
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6 5 1 0
19 20 1 0
4 5 1 0
33 30 1 0
2 1 2 3
20 22 1 0
8 9 1 0
2 3 1 0
4 41 1 1
22 23 1 0
10 11 1 0
30 29 1 0
25 26 1 0
18 17 1 0
30 32 1 6
2 35 1 0
33 34 1 1
20 21 1 0
15 16 2 0
3 39 1 0
3 40 1 0
35 81 1 0
35 82 1 0
29 75 1 0
28 74 1 0
27 72 1 0
27 73 1 0
25 68 1 6
18 56 1 1
19 57 1 0
19 58 1 0
20 59 1 6
22 63 1 1
23 64 1 0
23 65 1 0
23 66 1 0
21 60 1 0
21 61 1 0
21 62 1 0
24 67 1 0
31 76 1 0
31 77 1 0
31 78 1 0
14 55 1 0
13 52 1 0
13 53 1 0
13 54 1 0
10 48 1 1
8 46 1 1
7 45 1 0
6 44 1 0
5 42 1 0
5 43 1 0
1 37 1 0
1 38 1 0
9 47 1 0
11 49 1 0
11 50 1 0
11 51 1 0
26 69 1 0
26 70 1 0
26 71 1 0
32 79 1 0
34 80 1 0
M END
PDB for NP0025196 (iriomoteolide-1a)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.219 2.461 5.687 0.00 0.00 C+0 HETATM 2 C UNK 0 1.756 1.848 4.588 0.00 0.00 C+0 HETATM 3 C UNK 0 1.345 0.399 4.548 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.092 0.283 4.012 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.567 -1.181 3.891 0.00 0.00 C+0 HETATM 6 C UNK 0 0.253 -2.040 2.958 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.151 -2.681 1.847 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.528 -2.735 1.241 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.954 -4.097 1.281 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.621 -2.151 -0.203 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.067 -2.228 -0.714 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.678 -2.741 -1.266 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.569 -4.247 -1.327 0.00 0.00 C+0 HETATM 14 C UNK 0 0.012 -2.009 -2.168 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.064 -0.540 -2.369 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.925 0.197 -1.927 0.00 0.00 O+0 HETATM 17 O UNK 0 0.968 -0.187 -3.177 0.00 0.00 O+0 HETATM 18 C UNK 0 1.134 1.220 -3.471 0.00 0.00 C+0 HETATM 19 C UNK 0 1.039 1.411 -5.003 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.311 1.112 -5.697 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.437 1.978 -5.114 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.742 -0.368 -5.765 0.00 0.00 C+0 HETATM 23 C UNK 0 0.336 -1.307 -6.292 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.861 -0.463 -6.654 0.00 0.00 O+0 HETATM 25 C UNK 0 2.540 1.629 -2.931 0.00 0.00 C+0 HETATM 26 C UNK 0 2.949 3.056 -3.322 0.00 0.00 C+0 HETATM 27 C UNK 0 2.680 1.421 -1.403 0.00 0.00 C+0 HETATM 28 C UNK 0 1.870 2.361 -0.548 0.00 0.00 C+0 HETATM 29 C UNK 0 0.879 1.955 0.263 0.00 0.00 C+0 HETATM 30 C UNK 0 0.006 2.790 1.189 0.00 0.00 C+0 HETATM 31 C UNK 0 0.214 4.305 1.052 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.342 2.548 0.738 0.00 0.00 O+0 HETATM 33 C UNK 0 0.136 2.310 2.705 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.821 3.034 3.492 0.00 0.00 O+0 HETATM 35 C UNK 0 1.570 2.539 3.254 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.231 0.911 2.728 0.00 0.00 O+0 HETATM 37 H UNK 0 2.506 3.508 5.678 0.00 0.00 H+0 HETATM 38 H UNK 0 2.337 1.929 6.627 0.00 0.00 H+0 HETATM 39 H UNK 0 2.052 -0.117 3.888 0.00 0.00 H+0 HETATM 40 H UNK 0 1.416 -0.066 5.539 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.778 0.782 4.709 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.542 -1.647 4.884 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.615 -1.170 3.579 0.00 0.00 H+0 HETATM 44 H UNK 0 1.299 -2.162 3.234 0.00 0.00 H+0 HETATM 45 H UNK 0 0.605 -3.256 1.313 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.241 -2.182 1.860 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.863 -4.386 2.204 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.382 -1.090 -0.075 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.411 -3.262 -0.822 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.168 -1.738 -1.689 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.748 -1.721 -0.021 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.047 -4.643 -0.453 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.013 -4.582 -2.210 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.561 -4.705 -1.387 0.00 0.00 H+0 HETATM 55 H UNK 0 0.668 -2.509 -2.875 0.00 0.00 H+0 HETATM 56 H UNK 0 0.371 1.835 -2.982 0.00 0.00 H+0 HETATM 57 H UNK 0 1.823 0.817 -5.487 0.00 0.00 H+0 HETATM 58 H UNK 0 1.267 2.457 -5.238 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.193 1.449 -6.738 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.333 1.933 -5.742 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.131 3.029 -5.057 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.720 1.651 -4.109 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.091 -0.713 -4.790 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.070 -2.316 -6.429 0.00 0.00 H+0 HETATM 65 H UNK 0 1.190 -1.378 -5.614 0.00 0.00 H+0 HETATM 66 H UNK 0 0.693 -0.978 -7.275 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.229 -1.358 -6.564 0.00 0.00 H+0 HETATM 68 H UNK 0 3.273 0.947 -3.385 0.00 0.00 H+0 HETATM 69 H UNK 0 3.860 3.361 -2.796 0.00 0.00 H+0 HETATM 70 H UNK 0 2.160 3.779 -3.089 0.00 0.00 H+0 HETATM 71 H UNK 0 3.168 3.125 -4.391 0.00 0.00 H+0 HETATM 72 H UNK 0 2.455 0.379 -1.149 0.00 0.00 H+0 HETATM 73 H UNK 0 3.734 1.562 -1.128 0.00 0.00 H+0 HETATM 74 H UNK 0 2.141 3.412 -0.597 0.00 0.00 H+0 HETATM 75 H UNK 0 0.634 0.893 0.278 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.498 4.858 1.676 0.00 0.00 H+0 HETATM 77 H UNK 0 1.225 4.616 1.329 0.00 0.00 H+0 HETATM 78 H UNK 0 0.023 4.635 0.023 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.632 1.749 1.216 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.466 3.103 4.393 0.00 0.00 H+0 HETATM 81 H UNK 0 2.317 2.121 2.570 0.00 0.00 H+0 HETATM 82 H UNK 0 1.770 3.612 3.359 0.00 0.00 H+0 CONECT 1 2 37 38 CONECT 2 1 3 35 CONECT 3 4 2 39 40 CONECT 4 3 36 5 41 CONECT 5 6 4 42 43 CONECT 6 7 5 44 CONECT 7 8 6 45 CONECT 8 10 7 9 46 CONECT 9 8 47 CONECT 10 12 8 11 48 CONECT 11 10 49 50 51 CONECT 12 14 13 10 CONECT 13 12 52 53 54 CONECT 14 15 12 55 CONECT 15 17 14 16 CONECT 16 15 CONECT 17 15 18 CONECT 18 25 19 17 56 CONECT 19 18 20 57 58 CONECT 20 19 22 21 59 CONECT 21 20 60 61 62 CONECT 22 24 20 23 63 CONECT 23 22 64 65 66 CONECT 24 22 67 CONECT 25 27 18 26 68 CONECT 26 25 69 70 71 CONECT 27 28 25 72 73 CONECT 28 29 27 74 CONECT 29 28 30 75 CONECT 30 31 33 29 32 CONECT 31 30 76 77 78 CONECT 32 30 79 CONECT 33 36 35 30 34 CONECT 34 33 80 CONECT 35 33 2 81 82 CONECT 36 4 33 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 3 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 11 CONECT 51 11 CONECT 52 13 CONECT 53 13 CONECT 54 13 CONECT 55 14 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 21 CONECT 61 21 CONECT 62 21 CONECT 63 22 CONECT 64 23 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 25 CONECT 69 26 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 29 CONECT 76 31 CONECT 77 31 CONECT 78 31 CONECT 79 32 CONECT 80 34 CONECT 81 35 CONECT 82 35 MASTER 0 0 0 0 0 0 0 0 82 0 166 0 END SMILES for NP0025196 (iriomoteolide-1a)[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])OC(=O)\C([H])=C(C([H])([H])[H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C([H])=C([H])/C([H])([H])[C@]2([H])O[C@@](O[H])(C([H])([H])C(=C([H])[H])C2([H])[H])[C@](O[H])(\C([H])=C([H])\C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025196 (iriomoteolide-1a)InChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3/b12-8-,13-9+,20-16-/t19-,21-,22+,23-,24-,25-,26+,28+,29-/m0/s1 3D Structure for NP0025196 (iriomoteolide-1a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C29H46O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 506.6800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 506.32435 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,3E,6S,7R,10Z,12R,13S,14Z,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,3E,6S,7R,10Z,12R,13S,14Z,17S)-1,2,13-trihydroxy-7-[(2S,3S)-3-hydroxy-2-methylbutyl]-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])OC(=O)\C([H])=C(C([H])([H])[H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C([H])=C([H])/C([H])([H])[C@]2([H])O[C@@](O[H])(C([H])([H])C(=C([H])[H])C2([H])[H])[C@](O[H])(\C([H])=C([H])\C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3/b12-8-,13-9+,20-16-/t19-,21-,22+,23-,24-,25-,26+,28+,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LZLQZSMXUGFMJF-AGPORRGZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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