Showing NP-Card for 15-glycidylfilipin III (NP0014412)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:35:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 15-glycidylfilipin III | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 15-glycidylfilipin III is found in Streptomyces lavenduligriseus. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014412 (15-glycidylfilipin III)
Mrv1652307042107023D
116116 0 0 0 0 999 V2000
8.9412 1.1912 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0504 -0.0540 1.7299 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4500 -0.8658 0.5072 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6725 -2.1272 0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1734 -1.9178 0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9256 -1.0993 -1.0036 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4450 -1.7941 -2.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4885 -0.8155 -1.3517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7147 -2.0725 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 -1.9236 -2.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 -3.2207 -0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 -4.1497 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3591 -5.6038 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7318 -4.0060 0.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4722 -4.6224 1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -2.5267 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -1.8041 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1130 -2.2821 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -2.9041 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 -3.2319 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1143 -0.1063 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3386 -0.2802 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1336 -0.5815 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0560 0.1633 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0442 -0.8527 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1833 -1.4116 1.4092 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3722 1.4230 0.5651 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.2733 2.5069 1.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2144 2.8899 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 3.6317 1.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0353 4.6270 0.4361 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8154 4.4678 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 4.7997 0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5901 4.8134 1.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8391 6.0164 1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 3.7051 1.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4343 3.6935 0.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0132 4.3196 -1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 2.2969 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4805 2.2578 -0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9918 3.4645 -0.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 1.1596 -1.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8256 0.1533 -0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8908 0.9809 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9402 1.5843 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 0.8668 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 1.9573 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 0.3092 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1554 -0.6247 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5360 -1.1722 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4365 -0.1862 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 -2.7294 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 -2.7217 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -2.9330 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 -1.4530 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5186 -0.1645 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 -2.4605 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -0.2240 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -4.1770 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -5.6285 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 -6.0170 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -6.2559 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -4.3647 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -5.5500 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 -2.0780 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 -0.7112 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -2.0917 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -3.2022 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 -4.2429 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 -2.6721 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5594 0.8693 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 -0.5849 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 -0.0267 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4922 -0.3376 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3615 -1.6571 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0606 0.4735 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7970 -0.7420 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6160 -2.8834 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3600 -0.6641 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9201 -1.7859 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0035 -3.2090 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7032 -2.7589 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 1.2454 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 1.7381 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8105 2.1306 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1505 2.4993 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3240 3.1922 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7347 4.0653 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3422 5.6351 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 5.0036 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 5.8442 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 4.1621 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 4.8062 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0085 6.4590 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 2.6969 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 3.8491 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 4.2864 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 5.1861 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 1.6607 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 2.0117 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 2.1000 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 3.5806 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 1.5636 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 0.6083 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -0.2779 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2131 1.5773 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 1 0 0 0 0
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8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 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 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
27 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
38 39 1 0 0 0 0
39 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
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 8 1 0 0 0 0
1 53 1 0 0 0 0
1 54 1 0 0 0 0
1 55 1 0 0 0 0
2 56 1 0 0 0 0
2 57 1 0 0 0 0
3 58 1 0 0 0 0
3 59 1 0 0 0 0
4 60 1 0 0 0 0
4 61 1 0 0 0 0
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5 63 1 0 0 0 0
6 64 1 1 0 0 0
7 65 1 0 0 0 0
8 66 1 6 0 0 0
12 67 1 1 0 0 0
13 68 1 0 0 0 0
13 69 1 0 0 0 0
13 70 1 0 0 0 0
14 71 1 6 0 0 0
15 72 1 0 0 0 0
16 73 1 0 0 0 0
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22 79 1 0 0 0 0
23 80 1 0 0 0 0
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26 82 1 0 0 0 0
26 83 1 0 0 0 0
26 84 1 0 0 0 0
27 85 1 6 0 0 0
29 86 1 0 0 0 0
29 87 1 0 0 0 0
30 88 1 6 0 0 0
31 89 1 0 0 0 0
32 90 1 0 0 0 0
32 91 1 0 0 0 0
33 92 1 0 0 0 0
34 93 1 1 0 0 0
35 94 1 0 0 0 0
36 95 1 1 0 0 0
37 96 1 0 0 0 0
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48111 1 1 0 0 0
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50113 1 0 0 0 0
50114 1 0 0 0 0
51115 1 1 0 0 0
52116 1 0 0 0 0
M END
3D MOL for NP0014412 (15-glycidylfilipin III)
RDKit 3D
116116 0 0 0 0 0 0 0 0999 V2000
8.9412 1.1912 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0504 -0.0540 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4500 -0.8658 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6725 -2.1272 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1734 -1.9178 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 -1.0993 -1.0036 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4450 -1.7941 -2.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4885 -0.8155 -1.3517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7147 -2.0725 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 -1.9236 -2.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 -3.2207 -0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 -4.1497 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3591 -5.6038 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7318 -4.0060 0.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4722 -4.6224 1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -2.5267 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -1.8041 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1130 -2.2821 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -2.9041 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 -3.2319 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -2.3463 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 -0.9648 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 -0.1063 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 -0.3572 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 -0.2802 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1336 -0.5815 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0560 0.1633 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0442 -0.8527 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1833 -1.4116 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1060 -2.0468 0.4291 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6327 -1.1902 -0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2964 -2.6549 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1189 -3.3632 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3722 1.4230 0.5651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8706 2.0276 -0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 2.5069 1.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2144 2.8899 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4343 3.6935 0.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0132 4.3196 -1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 2.2969 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4805 2.2578 -0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9918 3.4645 -0.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 1.1596 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 0.1533 -0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8908 0.9809 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9402 1.5843 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 0.8668 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 1.9573 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 0.3092 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1554 -0.6247 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5360 -1.1722 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4365 -0.1862 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 -2.7294 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 -2.7217 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -2.9330 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 -1.4530 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5186 -0.1645 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 -2.4605 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -0.2240 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -4.1770 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -5.6285 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 -6.0170 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7347 4.0653 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3422 5.6351 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 5.0036 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0085 6.4590 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 2.6969 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 3.8491 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 4.2864 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 5.1861 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 1.6607 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 2.0117 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 2.1000 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 3.5806 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 1.5636 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 0.6083 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -0.2779 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2131 1.5773 -0.6347 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
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
27 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
51 8 1 0
1 53 1 0
1 54 1 0
1 55 1 0
2 56 1 0
2 57 1 0
3 58 1 0
3 59 1 0
4 60 1 0
4 61 1 0
5 62 1 0
5 63 1 0
6 64 1 1
7 65 1 0
8 66 1 6
12 67 1 1
13 68 1 0
13 69 1 0
13 70 1 0
14 71 1 6
15 72 1 0
16 73 1 0
17 74 1 0
18 75 1 0
19 76 1 0
20 77 1 0
21 78 1 0
22 79 1 0
23 80 1 0
24 81 1 0
26 82 1 0
26 83 1 0
26 84 1 0
27 85 1 6
29 86 1 0
29 87 1 0
30 88 1 6
31 89 1 0
32 90 1 0
32 91 1 0
33 92 1 0
34 93 1 1
35 94 1 0
36 95 1 1
37 96 1 0
38 97 1 0
38 98 1 0
39 99 1 1
40100 1 0
41101 1 0
41102 1 0
42103 1 1
43104 1 0
44105 1 0
44106 1 0
45107 1 1
46108 1 0
47109 1 0
47110 1 0
48111 1 1
49112 1 0
50113 1 0
50114 1 0
51115 1 1
52116 1 0
M END
3D SDF for NP0014412 (15-glycidylfilipin III)
Mrv1652307042107023D
116116 0 0 0 0 999 V2000
8.9412 1.1912 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0504 -0.0540 1.7299 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4500 -0.8658 0.5072 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6725 -2.1272 0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1734 -1.9178 0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9256 -1.0993 -1.0036 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4450 -1.7941 -2.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4885 -0.8155 -1.3517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7147 -2.0725 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 -1.9236 -2.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 -3.2207 -0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 -4.1497 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3591 -5.6038 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7318 -4.0060 0.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4722 -4.6224 1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -2.5267 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -1.8041 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1130 -2.2821 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -2.9041 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 -3.2319 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -2.3463 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 -0.9648 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 -0.1063 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 -0.3572 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 -0.2802 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1336 -0.5815 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0560 0.1633 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0442 -0.8527 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1833 -1.4116 1.4092 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1060 -2.0468 0.4291 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6327 -1.1902 -0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2964 -2.6549 1.1802 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1189 -3.3632 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3722 1.4230 0.5651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8706 2.0276 -0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 2.5069 1.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2144 2.8899 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 3.6317 1.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0353 4.6270 0.4361 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8154 4.4678 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 4.7997 0.0188 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5901 4.8134 1.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8391 6.0164 1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 3.7051 1.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4343 3.6935 0.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0132 4.3196 -1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 2.2969 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4805 2.2578 -0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9918 3.4645 -0.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 1.1596 -1.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8256 0.1533 -0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8908 0.9809 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9402 1.5843 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 0.8668 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 1.9573 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 0.3092 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1554 -0.6247 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5360 -1.1722 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4365 -0.1862 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 -2.7294 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 -2.7217 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -2.9330 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 -1.4530 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5186 -0.1645 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 -2.4605 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -0.2240 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -4.1770 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -5.6285 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 -6.0170 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -6.2559 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -4.3647 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -5.5500 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 -2.0780 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 -0.7112 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -2.0917 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -3.2022 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 -4.2429 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 -2.6721 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0775 -0.5473 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 0.8693 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 -0.5849 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 -0.0267 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4922 -0.3376 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3615 -1.6571 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0606 0.4735 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7970 -0.7420 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 -2.2397 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6160 -2.8834 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3600 -0.6641 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9201 -1.7859 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0035 -3.2090 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7032 -2.7589 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 1.2454 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 1.7381 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8105 2.1306 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1505 2.4993 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3240 3.1922 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7347 4.0653 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3422 5.6351 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 5.0036 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 5.8442 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 4.1621 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 4.8062 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0085 6.4590 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 2.6969 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 3.8491 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 4.2864 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 5.1861 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 1.6607 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 2.0117 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 2.1000 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 3.5806 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 1.5636 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 0.6083 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -0.2779 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2131 1.5773 -0.6347 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 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 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
27 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
38 39 1 0 0 0 0
39 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
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 8 1 0 0 0 0
1 53 1 0 0 0 0
1 54 1 0 0 0 0
1 55 1 0 0 0 0
2 56 1 0 0 0 0
2 57 1 0 0 0 0
3 58 1 0 0 0 0
3 59 1 0 0 0 0
4 60 1 0 0 0 0
4 61 1 0 0 0 0
5 62 1 0 0 0 0
5 63 1 0 0 0 0
6 64 1 1 0 0 0
7 65 1 0 0 0 0
8 66 1 6 0 0 0
12 67 1 1 0 0 0
13 68 1 0 0 0 0
13 69 1 0 0 0 0
13 70 1 0 0 0 0
14 71 1 6 0 0 0
15 72 1 0 0 0 0
16 73 1 0 0 0 0
17 74 1 0 0 0 0
18 75 1 0 0 0 0
19 76 1 0 0 0 0
20 77 1 0 0 0 0
21 78 1 0 0 0 0
22 79 1 0 0 0 0
23 80 1 0 0 0 0
24 81 1 0 0 0 0
26 82 1 0 0 0 0
26 83 1 0 0 0 0
26 84 1 0 0 0 0
27 85 1 6 0 0 0
29 86 1 0 0 0 0
29 87 1 0 0 0 0
30 88 1 6 0 0 0
31 89 1 0 0 0 0
32 90 1 0 0 0 0
32 91 1 0 0 0 0
33 92 1 0 0 0 0
34 93 1 1 0 0 0
35 94 1 0 0 0 0
36 95 1 1 0 0 0
37 96 1 0 0 0 0
38 97 1 0 0 0 0
38 98 1 0 0 0 0
39 99 1 1 0 0 0
40100 1 0 0 0 0
41101 1 0 0 0 0
41102 1 0 0 0 0
42103 1 1 0 0 0
43104 1 0 0 0 0
44105 1 0 0 0 0
44106 1 0 0 0 0
45107 1 1 0 0 0
46108 1 0 0 0 0
47109 1 0 0 0 0
47110 1 0 0 0 0
48111 1 1 0 0 0
49112 1 0 0 0 0
50113 1 0 0 0 0
50114 1 0 0 0 0
51115 1 1 0 0 0
52116 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014412
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])O[C@]1([H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])([C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C38H64O14/c1-4-5-11-16-32(46)35-33(47)20-28(42)18-26(40)17-27(41)19-29(43)21-34(48)36(49)37(51-23-30(44)22-39)24(2)14-12-9-7-6-8-10-13-15-31(45)25(3)52-38(35)50/h6-10,12-15,25-37,39-49H,4-5,11,16-23H2,1-3H3/b7-6-,10-8-,12-9-,15-13-,24-14-/t25-,26+,27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37-/m1/s1
> <INCHI_KEY>
SAWAZACKFCTFPU-CDKBGLIMSA-N
> <FORMULA>
C38H64O14
> <MOLECULAR_WEIGHT>
744.916
> <EXACT_MASS>
744.429606741
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
116
> <JCHEM_AVERAGE_POLARIZABILITY>
79.67843295730034
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4S,6S,8S,10R,12R,14R,15S,16R,17Z,19Z,21Z,23Z,25Z,27S,28R)-16-[(2R)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
> <ALOGPS_LOGP>
-0.12
> <JCHEM_LOGP>
-1.3586029333333323
> <ALOGPS_LOGS>
-3.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.463690734999595
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.905547481393778
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7598083292816007
> <JCHEM_POLAR_SURFACE_AREA>
258.05999999999995
> <JCHEM_REFRACTIVITY>
199.93740000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.57e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,6S,8S,10R,12R,14R,15S,16R,17Z,19Z,21Z,23Z,25Z,27S,28R)-16-[(2R)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014412 (15-glycidylfilipin III)
RDKit 3D
116116 0 0 0 0 0 0 0 0999 V2000
8.9412 1.1912 1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0504 -0.0540 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4500 -0.8658 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6725 -2.1272 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1734 -1.9178 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9256 -1.0993 -1.0036 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4450 -1.7941 -2.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4885 -0.8155 -1.3517 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7147 -2.0725 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 -1.9236 -2.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 -3.2207 -0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2255 -4.1497 -0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3591 -5.6038 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7318 -4.0060 0.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4722 -4.6224 1.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5088 -2.5267 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 -1.8041 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1130 -2.2821 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -2.9041 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9576 -3.2319 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -2.3463 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 -0.9648 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 -0.1063 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 -0.3572 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 -0.2802 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1336 -0.5815 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0560 0.1633 0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0442 -0.8527 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1833 -1.4116 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1060 -2.0468 0.4291 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6327 -1.1902 -0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2964 -2.6549 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1189 -3.3632 0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3722 1.4230 0.5651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8706 2.0276 -0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 2.5069 1.1066 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2144 2.8899 0.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 3.6317 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0353 4.6270 0.4361 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8154 4.4678 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 4.7997 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5901 4.8134 1.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8391 6.0164 1.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 3.7051 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4343 3.6935 0.0591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0132 4.3196 -1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9914 2.2969 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4805 2.2578 -0.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9918 3.4645 -0.7678 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9619 1.1596 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 0.1533 -0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8908 0.9809 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9402 1.5843 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 0.8668 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5685 1.9573 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0070 0.3092 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1554 -0.6247 2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5360 -1.1722 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4365 -0.1862 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8200 -2.7294 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 -2.7217 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -2.9330 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8334 -1.4530 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5186 -0.1645 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 -2.4605 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -0.2240 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7959 -4.1770 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1269 -5.6285 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 -6.0170 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -6.2559 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -4.3647 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 -5.5500 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 -2.0780 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 -0.7112 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -2.0917 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -3.2022 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 -4.2429 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 -2.6721 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0775 -0.5473 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 0.8693 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 -0.5849 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 -0.0267 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4922 -0.3376 -3.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3615 -1.6571 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0606 0.4735 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7970 -0.7420 2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 -2.2397 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6160 -2.8834 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3600 -0.6641 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9201 -1.7859 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0035 -3.2090 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7032 -2.7589 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5130 1.2454 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 1.7381 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8105 2.1306 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1505 2.4993 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3240 3.1922 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7347 4.0653 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3422 5.6351 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 5.0036 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 5.8442 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2844 4.1621 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 4.8062 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0085 6.4590 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 2.6969 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 3.8491 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 4.2864 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4720 5.1861 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 1.6607 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 2.0117 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 2.1000 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 3.5806 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5235 1.5636 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 0.6083 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2826 -0.2779 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2131 1.5773 -0.6347 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
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
27 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
51 8 1 0
1 53 1 0
1 54 1 0
1 55 1 0
2 56 1 0
2 57 1 0
3 58 1 0
3 59 1 0
4 60 1 0
4 61 1 0
5 62 1 0
5 63 1 0
6 64 1 1
7 65 1 0
8 66 1 6
12 67 1 1
13 68 1 0
13 69 1 0
13 70 1 0
14 71 1 6
15 72 1 0
16 73 1 0
17 74 1 0
18 75 1 0
19 76 1 0
20 77 1 0
21 78 1 0
22 79 1 0
23 80 1 0
24 81 1 0
26 82 1 0
26 83 1 0
26 84 1 0
27 85 1 6
29 86 1 0
29 87 1 0
30 88 1 6
31 89 1 0
32 90 1 0
32 91 1 0
33 92 1 0
34 93 1 1
35 94 1 0
36 95 1 1
37 96 1 0
38 97 1 0
38 98 1 0
39 99 1 1
40100 1 0
41101 1 0
41102 1 0
42103 1 1
43104 1 0
44105 1 0
44106 1 0
45107 1 1
46108 1 0
47109 1 0
47110 1 0
48111 1 1
49112 1 0
50113 1 0
50114 1 0
51115 1 1
52116 1 0
M END
PDB for NP0014412 (15-glycidylfilipin III)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 8.941 1.191 1.736 0.00 0.00 C+0 HETATM 2 C UNK 0 8.050 -0.054 1.730 0.00 0.00 C+0 HETATM 3 C UNK 0 8.450 -0.866 0.507 0.00 0.00 C+0 HETATM 4 C UNK 0 7.673 -2.127 0.351 0.00 0.00 C+0 HETATM 5 C UNK 0 6.173 -1.918 0.200 0.00 0.00 C+0 HETATM 6 C UNK 0 5.926 -1.099 -1.004 0.00 0.00 C+0 HETATM 7 O UNK 0 6.445 -1.794 -2.116 0.00 0.00 O+0 HETATM 8 C UNK 0 4.489 -0.816 -1.352 0.00 0.00 C+0 HETATM 9 C UNK 0 3.715 -2.072 -1.613 0.00 0.00 C+0 HETATM 10 O UNK 0 2.926 -1.924 -2.651 0.00 0.00 O+0 HETATM 11 O UNK 0 3.725 -3.221 -0.987 0.00 0.00 O+0 HETATM 12 C UNK 0 3.225 -4.150 -0.172 0.00 0.00 C+0 HETATM 13 C UNK 0 3.359 -5.604 -0.660 0.00 0.00 C+0 HETATM 14 C UNK 0 1.732 -4.006 0.227 0.00 0.00 C+0 HETATM 15 O UNK 0 1.472 -4.622 1.428 0.00 0.00 O+0 HETATM 16 C UNK 0 1.509 -2.527 0.379 0.00 0.00 C+0 HETATM 17 C UNK 0 0.710 -1.804 -0.358 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.113 -2.282 -1.441 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.270 -2.904 -1.318 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.958 -3.232 -0.084 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.189 -2.346 0.871 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.762 -0.965 0.746 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.114 -0.106 -0.189 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.020 -0.357 -1.285 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.339 -0.280 -1.202 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.134 -0.582 -2.443 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.056 0.163 0.072 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.044 -0.853 0.954 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.183 -1.412 1.409 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.106 -2.047 0.429 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.633 -1.190 -0.527 0.00 0.00 O+0 HETATM 32 C UNK 0 -8.296 -2.655 1.180 0.00 0.00 C+0 HETATM 33 O UNK 0 -9.119 -3.363 0.314 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.372 1.423 0.565 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.871 2.028 -0.626 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.273 2.507 1.107 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.214 2.890 0.194 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.306 3.632 1.493 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.035 4.627 0.436 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.815 4.468 -0.708 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.597 4.800 0.019 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.590 4.813 1.096 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.839 6.016 1.130 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.598 3.705 1.137 0.00 0.00 C+0 HETATM 45 C UNK 0 0.434 3.693 0.059 0.00 0.00 C+0 HETATM 46 O UNK 0 0.013 4.320 -1.106 0.00 0.00 O+0 HETATM 47 C UNK 0 0.991 2.297 -0.237 0.00 0.00 C+0 HETATM 48 C UNK 0 2.481 2.258 -0.294 0.00 0.00 C+0 HETATM 49 O UNK 0 2.992 3.465 -0.768 0.00 0.00 O+0 HETATM 50 C UNK 0 2.962 1.160 -1.193 0.00 0.00 C+0 HETATM 51 C UNK 0 3.826 0.153 -0.421 0.00 0.00 C+0 HETATM 52 O UNK 0 4.891 0.981 0.059 0.00 0.00 O+0 HETATM 53 H UNK 0 8.940 1.584 0.687 0.00 0.00 H+0 HETATM 54 H UNK 0 9.953 0.867 2.010 0.00 0.00 H+0 HETATM 55 H UNK 0 8.569 1.957 2.440 0.00 0.00 H+0 HETATM 56 H UNK 0 7.007 0.309 1.678 0.00 0.00 H+0 HETATM 57 H UNK 0 8.155 -0.625 2.672 0.00 0.00 H+0 HETATM 58 H UNK 0 9.536 -1.172 0.594 0.00 0.00 H+0 HETATM 59 H UNK 0 8.437 -0.186 -0.366 0.00 0.00 H+0 HETATM 60 H UNK 0 7.820 -2.729 1.274 0.00 0.00 H+0 HETATM 61 H UNK 0 8.107 -2.722 -0.470 0.00 0.00 H+0 HETATM 62 H UNK 0 5.742 -2.933 0.194 0.00 0.00 H+0 HETATM 63 H UNK 0 5.833 -1.453 1.146 0.00 0.00 H+0 HETATM 64 H UNK 0 6.519 -0.165 -0.939 0.00 0.00 H+0 HETATM 65 H UNK 0 5.814 -2.461 -2.451 0.00 0.00 H+0 HETATM 66 H UNK 0 4.581 -0.224 -2.326 0.00 0.00 H+0 HETATM 67 H UNK 0 3.796 -4.177 0.818 0.00 0.00 H+0 HETATM 68 H UNK 0 3.127 -5.628 -1.740 0.00 0.00 H+0 HETATM 69 H UNK 0 4.355 -6.017 -0.401 0.00 0.00 H+0 HETATM 70 H UNK 0 2.603 -6.256 -0.174 0.00 0.00 H+0 HETATM 71 H UNK 0 1.086 -4.365 -0.576 0.00 0.00 H+0 HETATM 72 H UNK 0 1.147 -5.550 1.341 0.00 0.00 H+0 HETATM 73 H UNK 0 2.083 -2.078 1.208 0.00 0.00 H+0 HETATM 74 H UNK 0 0.763 -0.711 -0.126 0.00 0.00 H+0 HETATM 75 H UNK 0 0.197 -2.092 -2.498 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.740 -3.202 -2.289 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.301 -4.243 0.065 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.701 -2.672 1.761 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.077 -0.547 1.532 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.559 0.869 -0.125 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.632 -0.585 -2.307 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.080 -0.027 -2.455 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.492 -0.338 -3.330 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.362 -1.657 -2.531 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.061 0.474 -0.252 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.797 -0.742 2.063 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.876 -2.240 2.123 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.616 -2.883 -0.127 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.360 -0.664 -0.063 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.920 -1.786 1.529 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.004 -3.209 2.068 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.703 -2.759 -0.210 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.513 1.245 1.209 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.355 1.738 -1.416 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.811 2.131 2.008 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.151 2.499 -0.691 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.324 3.192 1.817 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.735 4.065 2.430 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.342 5.635 0.866 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.635 5.004 -0.591 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.570 5.844 -0.445 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.284 4.162 -0.833 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.131 4.806 2.077 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.008 6.459 0.261 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.026 2.697 1.236 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.039 3.849 2.119 0.00 0.00 H+0 HETATM 107 H UNK 0 1.342 4.286 0.387 0.00 0.00 H+0 HETATM 108 H UNK 0 0.472 5.186 -1.284 0.00 0.00 H+0 HETATM 109 H UNK 0 0.623 1.661 0.599 0.00 0.00 H+0 HETATM 110 H UNK 0 0.587 2.012 -1.228 0.00 0.00 H+0 HETATM 111 H UNK 0 2.943 2.100 0.716 0.00 0.00 H+0 HETATM 112 H UNK 0 2.699 3.581 -1.686 0.00 0.00 H+0 HETATM 113 H UNK 0 3.523 1.564 -2.061 0.00 0.00 H+0 HETATM 114 H UNK 0 2.088 0.608 -1.577 0.00 0.00 H+0 HETATM 115 H UNK 0 3.283 -0.278 0.412 0.00 0.00 H+0 HETATM 116 H UNK 0 5.213 1.577 -0.635 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 56 57 CONECT 3 2 4 58 59 CONECT 4 3 5 60 61 CONECT 5 4 6 62 63 CONECT 6 5 7 8 64 CONECT 7 6 65 CONECT 8 6 9 51 66 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 14 67 CONECT 13 12 68 69 70 CONECT 14 12 15 16 71 CONECT 15 14 72 CONECT 16 14 17 73 CONECT 17 16 18 74 CONECT 18 17 19 75 CONECT 19 18 20 76 CONECT 20 19 21 77 CONECT 21 20 22 78 CONECT 22 21 23 79 CONECT 23 22 24 80 CONECT 24 23 25 81 CONECT 25 24 26 27 CONECT 26 25 82 83 84 CONECT 27 25 28 34 85 CONECT 28 27 29 CONECT 29 28 30 86 87 CONECT 30 29 31 32 88 CONECT 31 30 89 CONECT 32 30 33 90 91 CONECT 33 32 92 CONECT 34 27 35 36 93 CONECT 35 34 94 CONECT 36 34 37 38 95 CONECT 37 36 96 CONECT 38 36 39 97 98 CONECT 39 38 40 41 99 CONECT 40 39 100 CONECT 41 39 42 101 102 CONECT 42 41 43 44 103 CONECT 43 42 104 CONECT 44 42 45 105 106 CONECT 45 44 46 47 107 CONECT 46 45 108 CONECT 47 45 48 109 110 CONECT 48 47 49 50 111 CONECT 49 48 112 CONECT 50 48 51 113 114 CONECT 51 50 52 8 115 CONECT 52 51 116 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 2 CONECT 58 3 CONECT 59 3 CONECT 60 4 CONECT 61 4 CONECT 62 5 CONECT 63 5 CONECT 64 6 CONECT 65 7 CONECT 66 8 CONECT 67 12 CONECT 68 13 CONECT 69 13 CONECT 70 13 CONECT 71 14 CONECT 72 15 CONECT 73 16 CONECT 74 17 CONECT 75 18 CONECT 76 19 CONECT 77 20 CONECT 78 21 CONECT 79 22 CONECT 80 23 CONECT 81 24 CONECT 82 26 CONECT 83 26 CONECT 84 26 CONECT 85 27 CONECT 86 29 CONECT 87 29 CONECT 88 30 CONECT 89 31 CONECT 90 32 CONECT 91 32 CONECT 92 33 CONECT 93 34 CONECT 94 35 CONECT 95 36 CONECT 96 37 CONECT 97 38 CONECT 98 38 CONECT 99 39 CONECT 100 40 CONECT 101 41 CONECT 102 41 CONECT 103 42 CONECT 104 43 CONECT 105 44 CONECT 106 44 CONECT 107 45 CONECT 108 46 CONECT 109 47 CONECT 110 47 CONECT 111 48 CONECT 112 49 CONECT 113 50 CONECT 114 50 CONECT 115 51 CONECT 116 52 MASTER 0 0 0 0 0 0 0 0 116 0 232 0 END SMILES for NP0014412 (15-glycidylfilipin III)[H]OC([H])([H])[C@@]([H])(O[H])C([H])([H])O[C@]1([H])\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]([H])(O[H])[C@]([H])(OC(=O)[C@]([H])([C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0014412 (15-glycidylfilipin III)InChI=1S/C38H64O14/c1-4-5-11-16-32(46)35-33(47)20-28(42)18-26(40)17-27(41)19-29(43)21-34(48)36(49)37(51-23-30(44)22-39)24(2)14-12-9-7-6-8-10-13-15-31(45)25(3)52-38(35)50/h6-10,12-15,25-37,39-49H,4-5,11,16-23H2,1-3H3/b7-6-,10-8-,12-9-,15-13-,24-14-/t25-,26+,27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37-/m1/s1 3D Structure for NP0014412 (15-glycidylfilipin III) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C38H64O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 744.9160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 744.42961 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4S,6S,8S,10R,12R,14R,15S,16R,17Z,19Z,21Z,23Z,25Z,27S,28R)-16-[(2R)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4S,6S,8S,10R,12R,14R,15S,16R,17Z,19Z,21Z,23Z,25Z,27S,28R)-16-[(2R)-2,3-dihydroxypropoxy]-4,6,8,10,12,14,15,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@H](O)[C@H](OC[C@H](O)CO)\C(C)=C/C=C\C=C/C=C\C=C/[C@H](O)[C@@H](C)OC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C38H64O14/c1-4-5-11-16-32(46)35-33(47)20-28(42)18-26(40)17-27(41)19-29(43)21-34(48)36(49)37(51-23-30(44)22-39)24(2)14-12-9-7-6-8-10-13-15-31(45)25(3)52-38(35)50/h6-10,12-15,25-37,39-49H,4-5,11,16-23H2,1-3H3/b7-6-,10-8-,12-9-,15-13-,24-14-/t25-,26+,27-,28+,29-,30-,31+,32-,33+,34-,35-,36+,37-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SAWAZACKFCTFPU-CDKBGLIMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
