Showing NP-Card for apodytine B (NP0040532)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:40:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040532 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | apodytine B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | apodytine B is found in Apodytes dimidiata. It was first documented in 2011 (Foubert, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040532 (apodytine B)
Mrv1652306212100403D
178186 0 0 0 0 999 V2000
3.2793 -7.4303 7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -6.0139 7.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2867 -2.9614 6.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0040532 (apodytine B)
RDKit 3D
178186 0 0 0 0 0 0 0 0999 V2000
3.2793 -7.4303 7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -6.0139 7.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6241 -5.0966 8.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 -5.9135 6.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2997 -4.6035 5.5747 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7225 -4.6760 4.9662 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7012 -4.8543 6.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1041 -6.1146 6.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6311 -7.1500 5.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2724 -6.0685 7.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9006 -5.9422 8.7755 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0485 -7.1141 9.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2286 -4.6089 9.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 -3.3772 4.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4682 -3.6107 3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3392 -2.1856 5.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 -3.0387 3.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -2.9245 3.7437 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5608 -2.5356 2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 -1.3412 2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 99 1 0
13100 1 0
M END
3D SDF for NP0040532 (apodytine B)
Mrv1652306212100403D
178186 0 0 0 0 999 V2000
3.2793 -7.4303 7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -6.0139 7.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6241 -5.0966 8.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 -5.9135 6.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2997 -4.6035 5.5747 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7225 -4.6760 4.9662 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7012 -4.8543 6.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1041 -6.1146 6.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6311 -7.1500 5.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2724 -6.0685 7.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9006 -5.9422 8.7755 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0485 -7.1141 9.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2286 -4.6089 9.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 -3.3772 4.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4682 -3.6107 3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3392 -2.1856 5.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 -3.0387 3.1608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6358 -2.9245 3.7437 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5608 -2.5356 2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 -1.3412 2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -0.9128 2.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0439 4.4431 -3.6312 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5843 3.1613 -3.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 5.3449 -2.3976 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4328 5.2870 -1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 4.9582 -1.3284 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1014 5.9801 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1411 -2.2916 -0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7197 -3.0526 0.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.0213 -3.5823 1.7224 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6413 -4.8279 2.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6761 -5.2851 3.6611 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7791 -5.9085 3.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 -4.1434 4.5932 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9500 -3.6790 5.4756 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3144 -4.7649 6.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 -7.6833 7.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 -8.1069 7.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1690 -7.5389 8.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 -3.8858 6.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7986 -5.5300 4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9351 -5.2476 6.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8556 -6.9847 7.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8418 -5.9722 9.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5420 -8.0682 9.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8889 -7.0546 10.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0669 -7.1246 8.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8420 -3.7696 8.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2436 -4.5248 8.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0923 -4.5006 10.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2803 -3.8262 4.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3988 -4.4552 2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7592 -2.7274 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5535 -1.2676 4.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4649 -1.9898 5.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1870 -2.3579 5.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3099 -2.0966 2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 -3.8054 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 -2.0903 4.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 -0.6331 3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 -0.1341 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1321 -0.4295 3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5918 -2.6026 2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5116 -2.1410 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 -3.2661 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 -3.0191 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 0.4600 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 -0.7360 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 -0.1681 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 1.2377 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9602 1.8812 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 3.0715 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3061 3.5754 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6581 1.4082 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 5.6068 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5670 6.7871 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 5.6269 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7559 7.8200 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8923 9.5363 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3818 9.9769 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 11.0794 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0819 10.5646 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 9.9660 -3.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6471 7.2681 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 9.4270 -7.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 8.8720 -6.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 7.3735 -8.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9191 6.1142 -8.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2345 6.0510 -6.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 4.1746 -7.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1119 6.3661 -5.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6433 4.6077 -4.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 8.3160 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1652 9.6254 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5466 3.8729 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6601 5.7887 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7492 5.3682 -4.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4231 2.3670 -4.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 3.6384 -6.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 3.7377 -5.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 4.8433 -4.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8831 2.6079 -2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 6.3891 -2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 4.3812 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3883 4.0253 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0430 6.0766 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 -1.3142 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 -0.2257 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4401 -1.5728 -2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8705 1.2279 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 0.0498 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 -1.1589 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -2.4874 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 -1.4881 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 -2.9632 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 -4.1539 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6111 -5.1022 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -4.7476 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8921 -4.6401 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7111 -4.5796 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 -3.1182 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 -4.6187 3.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 -5.6913 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2057 -6.0758 4.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4883 -6.7959 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 -3.1811 4.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 -2.9614 6.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 -4.3893 6.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
20 21 1 0 0 0 0
19 79 1 0 0 0 0
46 45 1 0 0 0 0
46 53 1 0 0 0 0
53 51 1 0 0 0 0
19 18 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 84 1 0 0 0 0
18 84 1 0 0 0 0
51 49 1 0 0 0 0
49 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
49 50 1 0 0 0 0
29 57 1 0 0 0 0
84 5 1 0 0 0 0
5 6 1 0 0 0 0
6 14 1 0 0 0 0
14 17 1 0 0 0 0
27 28 1 0 0 0 0
57 37 1 0 0 0 0
23 24 1 6 0 0 0
37 35 1 0 0 0 0
77 78 1 6 0 0 0
35 31 1 0 0 0 0
70 72 1 6 0 0 0
31 30 1 0 0 0 0
70 71 1 0 0 0 0
30 29 1 0 0 0 0
14 15 1 6 0 0 0
35 36 1 0 0 0 0
84 85 1 1 0 0 0
17 18 1 0 0 0 0
14 16 1 0 0 0 0
37 38 1 0 0 0 0
79 80 1 6 0 0 0
57 58 1 0 0 0 0
72 73 2 0 0 0 0
32 34 1 0 0 0 0
26 27 1 0 0 0 0
82 83 1 0 0 0 0
51 52 1 0 0 0 0
72160 1 0 0 0 0
39 55 1 0 0 0 0
6 7 1 0 0 0 0
55 44 1 0 0 0 0
5 4 1 0 0 0 0
44 42 1 0 0 0 0
4 2 1 0 0 0 0
26 25 1 0 0 0 0
2 1 1 0 0 0 0
27 70 1 0 0 0 0
2 3 2 0 0 0 0
70 74 1 0 0 0 0
85 86 1 0 0 0 0
23 25 1 0 0 0 0
32 33 2 0 0 0 0
23 74 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
42 43 1 0 0 0 0
23 22 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
22 77 1 0 0 0 0
59 68 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
64 61 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
44 45 1 0 0 0 0
62 63 1 0 0 0 0
59 58 1 0 0 0 0
55 56 1 0 0 0 0
7 8 1 0 0 0 0
39 38 1 0 0 0 0
8 10 1 0 0 0 0
53 54 1 0 0 0 0
10 11 1 0 0 0 0
22 21 1 0 0 0 0
8 9 2 0 0 0 0
77 79 1 0 0 0 0
11 12 1 0 0 0 0
19 20 2 0 0 0 0
11 13 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
61 62 1 0 0 0 0
52140 1 0 0 0 0
54142 1 0 0 0 0
46134 1 1 0 0 0
49137 1 6 0 0 0
50138 1 0 0 0 0
51139 1 1 0 0 0
53141 1 6 0 0 0
48135 1 0 0 0 0
48136 1 0 0 0 0
56144 1 0 0 0 0
39128 1 1 0 0 0
42131 1 1 0 0 0
43132 1 0 0 0 0
44133 1 6 0 0 0
55143 1 6 0 0 0
41129 1 0 0 0 0
41130 1 0 0 0 0
36126 1 0 0 0 0
29122 1 1 0 0 0
35125 1 6 0 0 0
37127 1 1 0 0 0
57145 1 6 0 0 0
31123 1 1 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
27121 1 1 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
74161 1 1 0 0 0
75162 1 0 0 0 0
75163 1 0 0 0 0
76164 1 0 0 0 0
76165 1 0 0 0 0
22113 1 1 0 0 0
20110 1 0 0 0 0
21111 1 0 0 0 0
21112 1 0 0 0 0
81172 1 0 0 0 0
81173 1 0 0 0 0
82174 1 1 0 0 0
18109 1 1 0 0 0
5 90 1 1 0 0 0
6 91 1 6 0 0 0
17107 1 0 0 0 0
17108 1 0 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
78166 1 0 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
71159 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
85176 1 0 0 0 0
85177 1 0 0 0 0
16104 1 0 0 0 0
16105 1 0 0 0 0
16106 1 0 0 0 0
80169 1 0 0 0 0
80170 1 0 0 0 0
80171 1 0 0 0 0
34124 1 0 0 0 0
83175 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
86178 1 0 0 0 0
67154 1 0 0 0 0
69156 1 0 0 0 0
59146 1 6 0 0 0
64151 1 6 0 0 0
65152 1 0 0 0 0
66153 1 6 0 0 0
68155 1 1 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
61147 1 6 0 0 0
63150 1 0 0 0 0
10 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 1 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
12 97 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040532
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H92O27/c1-24(2)16-35(67)82-47-48(79-25(3)63)59(23-62)27(17-54(47,4)5)26-10-11-32-55(6)14-13-34(56(7,22-61)31(55)12-15-57(32,8)58(26,9)18-33(59)66)81-53-46(86-52-40(72)38(70)37(69)30(19-60)80-52)44(41(73)45(85-53)49(75)76)84-51-42(74)43(29(65)21-78-51)83-50-39(71)36(68)28(64)20-77-50/h10,22,24,27-34,36-48,50-53,60,62,64-66,68-74H,11-21,23H2,1-9H3,(H,75,76)/t27-,28-,29-,30+,31+,32-,33+,34-,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47-,48-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1
> <INCHI_KEY>
VDEXMDWKIUGOLI-YSQUPKRPSA-N
> <FORMULA>
C59H92O27
> <MOLECULAR_WEIGHT>
1233.358
> <EXACT_MASS>
1232.582597702
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
127.23325593031177
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aS,14bR)-9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(3-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.75
> <JCHEM_LOGP>
-1.4131959883333332
> <ALOGPS_LOGS>
-3.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.807201487594375
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2471419615889445
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867699727075
> <JCHEM_POLAR_SURFACE_AREA>
423.57000000000005
> <JCHEM_REFRACTIVITY>
288.38739999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aS,14bR)-9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(3-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040532 (apodytine B)
RDKit 3D
178186 0 0 0 0 0 0 0 0999 V2000
3.2793 -7.4303 7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -6.0139 7.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6241 -5.0966 8.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 -5.9135 6.1030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2997 -4.6035 5.5747 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7225 -4.6760 4.9662 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7012 -4.8543 6.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1041 -6.1146 6.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6311 -7.1500 5.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2724 -6.0685 7.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9006 -5.9422 8.7755 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0485 -7.1141 9.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2286 -4.6089 9.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1263 -3.3772 4.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4682 -3.6107 3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3392 -2.1856 5.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 -3.0387 3.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6358 -2.9245 3.7437 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5608 -2.5356 2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 -1.3412 2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -0.9128 2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 -2.0453 1.6613 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4240 -1.4089 0.8603 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4856 -2.5146 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1376 -0.3001 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 0.4614 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6822 1.1013 -0.3606 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7660 1.7036 -1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 2.9739 -0.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6212 2.9434 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2233 3.6629 -1.6784 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9750 3.0224 -3.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9520 3.6192 -4.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7592 1.6869 -2.9740 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8357 5.1495 -1.6478 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7449 5.8308 -0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3947 5.3901 -1.1412 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8104 6.4891 -1.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0809 7.7890 -1.3200 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4882 8.0567 -1.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8035 9.4423 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2860 10.0393 -2.8231 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3168 10.1044 -3.8166 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0597 9.2653 -3.3616 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4959 8.1661 -4.1826 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4688 7.5684 -4.9714 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9180 8.5007 -5.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7143 8.6012 -7.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 7.3007 -7.9026 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8936 7.0814 -8.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3194 6.1081 -6.9938 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7196 4.8915 -7.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 6.2858 -5.6486 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8037 5.1232 -4.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2335 8.7934 -2.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8482 9.9303 -1.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 4.1309 -1.3861 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1864 4.2834 -0.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 4.8067 -1.9562 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2682 3.9168 -3.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 4.3734 -4.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5676 3.4060 -5.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8901 3.5025 -5.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0439 4.4431 -3.6312 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5843 3.1613 -3.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 5.3449 -2.3976 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4328 5.2870 -1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 4.9582 -1.3284 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1014 5.9801 -0.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0040532 (apodytine B)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.279 -7.430 7.737 0.00 0.00 C+0 HETATM 2 C UNK 0 3.647 -6.014 7.416 0.00 0.00 C+0 HETATM 3 O UNK 0 3.624 -5.097 8.226 0.00 0.00 O+0 HETATM 4 O UNK 0 3.975 -5.914 6.103 0.00 0.00 O+0 HETATM 5 C UNK 0 4.300 -4.604 5.575 0.00 0.00 C+0 HETATM 6 C UNK 0 5.723 -4.676 4.966 0.00 0.00 C+0 HETATM 7 O UNK 0 6.701 -4.854 6.030 0.00 0.00 O+0 HETATM 8 C UNK 0 7.104 -6.115 6.335 0.00 0.00 C+0 HETATM 9 O UNK 0 6.631 -7.150 5.889 0.00 0.00 O+0 HETATM 10 C UNK 0 8.272 -6.069 7.294 0.00 0.00 C+0 HETATM 11 C UNK 0 7.901 -5.942 8.775 0.00 0.00 C+0 HETATM 12 C UNK 0 7.048 -7.114 9.259 0.00 0.00 C+0 HETATM 13 C UNK 0 7.229 -4.609 9.100 0.00 0.00 C+0 HETATM 14 C UNK 0 6.126 -3.377 4.213 0.00 0.00 C+0 HETATM 15 C UNK 0 7.468 -3.611 3.481 0.00 0.00 C+0 HETATM 16 C UNK 0 6.339 -2.186 5.175 0.00 0.00 C+0 HETATM 17 C UNK 0 5.053 -3.039 3.161 0.00 0.00 C+0 HETATM 18 C UNK 0 3.636 -2.925 3.744 0.00 0.00 C+0 HETATM 19 C UNK 0 2.561 -2.536 2.712 0.00 0.00 C+0 HETATM 20 C UNK 0 1.975 -1.341 2.882 0.00 0.00 C+0 HETATM 21 C UNK 0 0.700 -0.913 2.259 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.181 -2.045 1.661 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.424 -1.409 0.860 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.486 -2.515 0.618 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.138 -0.300 1.695 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.221 0.461 0.926 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.682 1.101 -0.361 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.766 1.704 -1.088 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.191 2.974 -0.578 0.00 0.00 C+0 HETATM 30 O UNK 0 -5.621 2.943 -0.602 0.00 0.00 O+0 HETATM 31 C UNK 0 -6.223 3.663 -1.678 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.975 3.022 -3.054 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.952 3.619 -4.122 0.00 0.00 O+0 HETATM 34 O UNK 0 -5.759 1.687 -2.974 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.836 5.149 -1.648 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.745 5.831 -0.761 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.395 5.390 -1.141 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.810 6.489 -1.853 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.081 7.789 -1.320 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.488 8.057 -1.358 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.803 9.442 -1.500 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.286 10.039 -2.823 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.317 10.104 -3.817 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.060 9.265 -3.362 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.496 8.166 -4.183 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.469 7.568 -4.971 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.918 8.501 -5.912 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.714 8.601 -7.094 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.647 7.301 -7.903 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.894 7.081 -8.571 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.319 6.108 -6.994 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.720 4.891 -7.641 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.026 6.286 -5.649 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.804 5.123 -4.822 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.233 8.793 -2.152 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.848 9.930 -1.360 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.548 4.131 -1.386 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.186 4.283 -0.949 0.00 0.00 O+0 HETATM 59 C UNK 0 -1.306 4.807 -1.956 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.268 3.917 -3.075 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.403 4.373 -4.129 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.568 3.406 -5.308 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.890 3.502 -5.850 0.00 0.00 O+0 HETATM 64 C UNK 0 1.044 4.443 -3.631 0.00 0.00 C+0 HETATM 65 O UNK 0 1.584 3.161 -3.288 0.00 0.00 O+0 HETATM 66 C UNK 0 1.120 5.345 -2.398 0.00 0.00 C+0 HETATM 67 O UNK 0 2.433 5.287 -1.816 0.00 0.00 O+0 HETATM 68 C UNK 0 0.094 4.958 -1.328 0.00 0.00 C+0 HETATM 69 O UNK 0 0.101 5.980 -0.312 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.964 0.069 -1.280 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.956 -0.813 -2.060 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.260 0.941 -2.326 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.121 1.393 -2.208 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.895 -0.729 -0.451 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.024 -1.690 -1.280 0.00 0.00 C+0 HETATM 76 C UNK 0 1.141 -2.292 -0.471 0.00 0.00 C+0 HETATM 77 C UNK 0 0.720 -3.053 0.831 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.063 -4.322 0.379 0.00 0.00 C+0 HETATM 79 C UNK 0 2.021 -3.582 1.722 0.00 0.00 C+0 HETATM 80 C UNK 0 3.121 -3.995 0.704 0.00 0.00 C+0 HETATM 81 C UNK 0 1.641 -4.828 2.604 0.00 0.00 C+0 HETATM 82 C UNK 0 2.676 -5.285 3.661 0.00 0.00 C+0 HETATM 83 O UNK 0 3.779 -5.909 3.009 0.00 0.00 O+0 HETATM 84 C UNK 0 3.162 -4.143 4.593 0.00 0.00 C+0 HETATM 85 C UNK 0 1.950 -3.679 5.476 0.00 0.00 C+0 HETATM 86 O UNK 0 1.314 -4.765 6.141 0.00 0.00 O+0 HETATM 87 H UNK 0 2.332 -7.683 7.255 0.00 0.00 H+0 HETATM 88 H UNK 0 4.071 -8.107 7.405 0.00 0.00 H+0 HETATM 89 H UNK 0 3.169 -7.539 8.820 0.00 0.00 H+0 HETATM 90 H UNK 0 4.357 -3.886 6.402 0.00 0.00 H+0 HETATM 91 H UNK 0 5.799 -5.530 4.284 0.00 0.00 H+0 HETATM 92 H UNK 0 8.935 -5.248 6.992 0.00 0.00 H+0 HETATM 93 H UNK 0 8.856 -6.985 7.135 0.00 0.00 H+0 HETATM 94 H UNK 0 8.842 -5.972 9.341 0.00 0.00 H+0 HETATM 95 H UNK 0 7.542 -8.068 9.047 0.00 0.00 H+0 HETATM 96 H UNK 0 6.889 -7.055 10.341 0.00 0.00 H+0 HETATM 97 H UNK 0 6.067 -7.125 8.778 0.00 0.00 H+0 HETATM 98 H UNK 0 7.842 -3.770 8.756 0.00 0.00 H+0 HETATM 99 H UNK 0 6.244 -4.525 8.633 0.00 0.00 H+0 HETATM 100 H UNK 0 7.092 -4.501 10.181 0.00 0.00 H+0 HETATM 101 H UNK 0 8.280 -3.826 4.184 0.00 0.00 H+0 HETATM 102 H UNK 0 7.399 -4.455 2.786 0.00 0.00 H+0 HETATM 103 H UNK 0 7.759 -2.727 2.901 0.00 0.00 H+0 HETATM 104 H UNK 0 6.553 -1.268 4.615 0.00 0.00 H+0 HETATM 105 H UNK 0 5.465 -1.990 5.801 0.00 0.00 H+0 HETATM 106 H UNK 0 7.187 -2.358 5.847 0.00 0.00 H+0 HETATM 107 H UNK 0 5.310 -2.097 2.657 0.00 0.00 H+0 HETATM 108 H UNK 0 5.106 -3.805 2.391 0.00 0.00 H+0 HETATM 109 H UNK 0 3.706 -2.090 4.457 0.00 0.00 H+0 HETATM 110 H UNK 0 2.378 -0.633 3.605 0.00 0.00 H+0 HETATM 111 H UNK 0 0.943 -0.134 1.533 0.00 0.00 H+0 HETATM 112 H UNK 0 0.132 -0.430 3.063 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.592 -2.603 2.516 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.512 -2.141 0.622 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.465 -3.266 1.414 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.367 -3.019 -0.341 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.422 0.460 2.025 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.571 -0.736 2.604 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.088 -0.168 0.699 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.623 1.238 1.588 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.960 1.881 -0.083 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.910 3.071 0.476 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.306 3.575 -1.523 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.658 1.408 -2.033 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.985 5.607 -2.633 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.567 6.787 -0.903 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.377 5.627 -0.069 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.756 7.820 -0.273 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.892 9.536 -1.434 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.382 9.977 -0.641 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.000 11.079 -2.623 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.082 10.565 -3.435 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.483 9.966 -3.978 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.647 7.268 -4.315 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.321 9.427 -7.697 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.744 8.872 -6.830 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.881 7.373 -8.683 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.919 6.114 -8.736 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.235 6.051 -6.838 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.273 4.175 -7.137 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.112 6.366 -5.788 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.643 4.608 -4.879 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.305 8.316 -2.481 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.165 9.625 -0.734 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.547 3.873 -2.450 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.660 5.789 -2.279 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.749 5.368 -4.439 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.423 2.367 -4.998 0.00 0.00 H+0 HETATM 149 H UNK 0 0.137 3.638 -6.112 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.483 3.738 -5.100 0.00 0.00 H+0 HETATM 151 H UNK 0 1.698 4.843 -4.414 0.00 0.00 H+0 HETATM 152 H UNK 0 0.883 2.608 -2.868 0.00 0.00 H+0 HETATM 153 H UNK 0 0.957 6.389 -2.691 0.00 0.00 H+0 HETATM 154 H UNK 0 2.761 4.381 -2.005 0.00 0.00 H+0 HETATM 155 H UNK 0 0.388 4.025 -0.832 0.00 0.00 H+0 HETATM 156 H UNK 0 1.043 6.077 -0.063 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.675 -1.314 -1.411 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.547 -0.226 -2.773 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.440 -1.573 -2.656 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.871 1.228 -3.201 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.195 0.050 -0.122 0.00 0.00 H+0 HETATM 162 H UNK 0 0.415 -1.159 -2.132 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.628 -2.487 -1.720 0.00 0.00 H+0 HETATM 164 H UNK 0 1.846 -1.488 -0.224 0.00 0.00 H+0 HETATM 165 H UNK 0 1.673 -2.963 -1.155 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.739 -4.154 -0.456 0.00 0.00 H+0 HETATM 167 H UNK 0 0.611 -5.102 0.011 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.649 -4.748 1.199 0.00 0.00 H+0 HETATM 169 H UNK 0 3.892 -4.640 1.115 0.00 0.00 H+0 HETATM 170 H UNK 0 2.711 -4.580 -0.125 0.00 0.00 H+0 HETATM 171 H UNK 0 3.627 -3.118 0.284 0.00 0.00 H+0 HETATM 172 H UNK 0 0.698 -4.619 3.124 0.00 0.00 H+0 HETATM 173 H UNK 0 1.459 -5.691 1.953 0.00 0.00 H+0 HETATM 174 H UNK 0 2.206 -6.076 4.258 0.00 0.00 H+0 HETATM 175 H UNK 0 3.488 -6.796 2.733 0.00 0.00 H+0 HETATM 176 H UNK 0 1.172 -3.181 4.891 0.00 0.00 H+0 HETATM 177 H UNK 0 2.287 -2.961 6.234 0.00 0.00 H+0 HETATM 178 H UNK 0 0.830 -4.389 6.898 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 84 6 4 90 CONECT 6 5 14 7 91 CONECT 7 6 8 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 8 11 92 93 CONECT 11 10 12 13 94 CONECT 12 11 95 96 97 CONECT 13 11 98 99 100 CONECT 14 6 17 15 16 CONECT 15 14 101 102 103 CONECT 16 14 104 105 106 CONECT 17 14 18 107 108 CONECT 18 19 84 17 109 CONECT 19 79 18 20 CONECT 20 21 19 110 CONECT 21 20 22 111 112 CONECT 22 23 77 21 113 CONECT 23 24 25 74 22 CONECT 24 23 114 115 116 CONECT 25 26 23 117 118 CONECT 26 27 25 119 120 CONECT 27 28 26 70 121 CONECT 28 27 29 CONECT 29 57 30 28 122 CONECT 30 31 29 CONECT 31 35 30 32 123 CONECT 32 34 33 31 CONECT 33 32 CONECT 34 32 124 CONECT 35 37 31 36 125 CONECT 36 35 126 CONECT 37 57 35 38 127 CONECT 38 37 39 CONECT 39 55 40 38 128 CONECT 40 41 39 CONECT 41 42 40 129 130 CONECT 42 44 41 43 131 CONECT 43 42 132 CONECT 44 55 42 45 133 CONECT 45 46 44 CONECT 46 45 53 47 134 CONECT 47 48 46 CONECT 48 49 47 135 136 CONECT 49 51 48 50 137 CONECT 50 49 138 CONECT 51 53 49 52 139 CONECT 52 51 140 CONECT 53 46 51 54 141 CONECT 54 53 142 CONECT 55 39 44 56 143 CONECT 56 55 144 CONECT 57 29 37 58 145 CONECT 58 57 59 CONECT 59 68 60 58 146 CONECT 60 61 59 CONECT 61 64 60 62 147 CONECT 62 63 61 148 149 CONECT 63 62 150 CONECT 64 66 61 65 151 CONECT 65 64 152 CONECT 66 68 64 67 153 CONECT 67 66 154 CONECT 68 59 66 69 155 CONECT 69 68 156 CONECT 70 72 71 27 74 CONECT 71 70 157 158 159 CONECT 72 70 73 160 CONECT 73 72 CONECT 74 70 23 75 161 CONECT 75 74 76 162 163 CONECT 76 75 77 164 165 CONECT 77 78 76 22 79 CONECT 78 77 166 167 168 CONECT 79 19 81 80 77 CONECT 80 79 169 170 171 CONECT 81 79 82 172 173 CONECT 82 81 84 83 174 CONECT 83 82 175 CONECT 84 82 18 5 85 CONECT 85 84 86 176 177 CONECT 86 85 178 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 5 CONECT 91 6 CONECT 92 10 CONECT 93 10 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 12 CONECT 98 13 CONECT 99 13 CONECT 100 13 CONECT 101 15 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 16 CONECT 106 16 CONECT 107 17 CONECT 108 17 CONECT 109 18 CONECT 110 20 CONECT 111 21 CONECT 112 21 CONECT 113 22 CONECT 114 24 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 25 CONECT 119 26 CONECT 120 26 CONECT 121 27 CONECT 122 29 CONECT 123 31 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 39 CONECT 129 41 CONECT 130 41 CONECT 131 42 CONECT 132 43 CONECT 133 44 CONECT 134 46 CONECT 135 48 CONECT 136 48 CONECT 137 49 CONECT 138 50 CONECT 139 51 CONECT 140 52 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 59 CONECT 147 61 CONECT 148 62 CONECT 149 62 CONECT 150 63 CONECT 151 64 CONECT 152 65 CONECT 153 66 CONECT 154 67 CONECT 155 68 CONECT 156 69 CONECT 157 71 CONECT 158 71 CONECT 159 71 CONECT 160 72 CONECT 161 74 CONECT 162 75 CONECT 163 75 CONECT 164 76 CONECT 165 76 CONECT 166 78 CONECT 167 78 CONECT 168 78 CONECT 169 80 CONECT 170 80 CONECT 171 80 CONECT 172 81 CONECT 173 81 CONECT 174 82 CONECT 175 83 CONECT 176 85 CONECT 177 85 CONECT 178 86 MASTER 0 0 0 0 0 0 0 0 178 0 372 0 END SMILES for NP0040532 (apodytine B)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0040532 (apodytine B)InChI=1S/C59H92O27/c1-24(2)16-35(67)82-47-48(79-25(3)63)59(23-62)27(17-54(47,4)5)26-10-11-32-55(6)14-13-34(56(7,22-61)31(55)12-15-57(32,8)58(26,9)18-33(59)66)81-53-46(86-52-40(72)38(70)37(69)30(19-60)80-52)44(41(73)45(85-53)49(75)76)84-51-42(74)43(29(65)21-78-51)83-50-39(71)36(68)28(64)20-77-50/h10,22,24,27-34,36-48,50-53,60,62,64-66,68-74H,11-21,23H2,1-9H3,(H,75,76)/t27-,28-,29-,30+,31+,32-,33+,34-,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47-,48-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1 3D Structure for NP0040532 (apodytine B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H92O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1233.3580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1232.58260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aS,14bR)-9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(3-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aS,14bR)-9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(3-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H92O27/c1-24(2)16-35(67)82-47-48(79-25(3)63)59(23-62)27(17-54(47,4)5)26-10-11-32-55(6)14-13-34(56(7,22-61)31(55)12-15-57(32,8)58(26,9)18-33(59)66)81-53-46(86-52-40(72)38(70)37(69)30(19-60)80-52)44(41(73)45(85-53)49(75)76)84-51-42(74)43(29(65)21-78-51)83-50-39(71)36(68)28(64)20-77-50/h10,22,24,27-34,36-48,50-53,60,62,64-66,68-74H,11-21,23H2,1-9H3,(H,75,76)/t27-,28-,29-,30+,31+,32-,33+,34-,36-,37-,38-,39+,40+,41-,42+,43-,44-,45-,46+,47-,48-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VDEXMDWKIUGOLI-YSQUPKRPSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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