Showing NP-Card for rhusemialin C (NP0024835)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:06:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | rhusemialin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. rhusemialin C is found in Brucea javanica, Rhus javanica var. roxburghiana and Rhus semialata . rhusemialin C was first documented in 2007 (Ouyang, M.-A.., et al.). Based on a literature review very few articles have been published on [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0024835 (rhusemialin C)
Mrv1652306192119063D
121126 0 0 0 0 999 V2000
-5.1950 -0.5544 3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -0.1038 4.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 0.7355 4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 1.0977 3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 1.9456 2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 2.2087 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 3.2245 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 3.4219 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 4.2342 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 2.5990 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 2.6689 -2.5951 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7473 1.8271 -2.8148 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4161 0.4662 -2.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 -0.4096 -2.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1920 -1.7659 -2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -1.8716 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -2.0289 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -2.1067 -1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4569 -1.0995 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 -2.1825 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 -2.1501 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -2.0046 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -1.8962 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 -1.7704 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -2.9886 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 -2.0506 2.6576 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7560 -3.4519 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -4.6423 2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 -5.8865 2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 -7.1080 2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 -7.0998 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 -5.9414 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 -7.1727 4.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 -4.7817 4.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5802 -4.9582 4.9533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -3.7978 5.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 -3.5453 3.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 -1.2966 3.9107 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1374 0.1830 3.8380 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7949 0.9334 4.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 -1.3869 4.1090 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2287 -1.7343 5.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2506 -0.7247 6.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -2.3605 3.1613 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0691 -0.4558 -3.9888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2332 -1.2900 -4.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 0.9526 -4.4584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8019 0.9008 -5.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 1.9239 -4.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7533 3.2517 -4.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 4.0602 -5.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 3.8136 -5.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 5.3450 -5.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8752 5.6409 -5.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 6.9224 -5.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8060 6.9138 -6.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4470 8.1103 -6.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 9.3117 -6.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 10.4727 -6.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 9.3525 -5.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 10.6122 -5.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 10.6977 -4.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 8.1504 -5.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 2.4328 3.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 2.0817 5.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 1.2289 5.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 0.8412 6.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 -1.1875 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 -1.1639 4.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6721 0.2872 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 0.7171 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 1.4897 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2846 3.9630 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3505 2.2598 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3901 3.7157 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 2.1687 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -0.0558 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 -1.4088 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -0.1301 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -0.9825 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 -2.3518 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 -3.8735 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 -2.9703 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -3.0587 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -1.5106 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 -4.5893 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 -6.6248 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 -6.6189 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -8.1400 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 -7.8204 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0481 -4.1232 6.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 -3.2371 6.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 -3.1654 4.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4103 -2.6231 4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1645 -1.7015 4.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 0.6850 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 0.2421 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 0.3186 5.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -0.3931 3.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -1.8249 5.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -2.6864 5.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -0.1835 6.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -3.4011 3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 -2.2066 3.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 -0.8831 -4.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -2.1674 -3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 1.3180 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 0.1686 -5.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 1.6405 -4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 6.0410 -6.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 4.9192 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 5.9748 -6.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4519 8.1067 -6.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8078 11.1842 -6.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 11.7572 -4.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 10.2115 -5.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 10.2819 -3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 8.1448 -4.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 3.0550 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 2.4456 6.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 0.3266 6.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
49 50 1 0 0 0 0
47 48 1 0 0 0 0
45 46 1 0 0 0 0
11 10 1 0 0 0 0
5 6 1 0 0 0 0
17 16 2 0 0 0 0
53 51 1 0 0 0 0
16 23 1 0 0 0 0
23 22 2 0 0 0 0
6 7 2 0 0 0 0
21 20 2 0 0 0 0
20 17 1 0 0 0 0
21 22 1 0 0 0 0
56 55 2 0 0 0 0
7 8 1 0 0 0 0
51 50 1 0 0 0 0
8 10 1 0 0 0 0
58 57 2 0 0 0 0
8 9 2 0 0 0 0
21 44 1 0 0 0 0
22 26 1 0 0 0 0
26 38 1 0 0 0 0
38 41 1 0 0 0 0
41 44 1 0 0 0 0
51 52 2 0 0 0 0
66 67 1 0 0 0 0
27 28 2 0 0 0 0
55 63 1 0 0 0 0
28 29 1 0 0 0 0
3 2 1 0 0 0 0
29 32 2 0 0 0 0
63 60 2 0 0 0 0
32 34 1 0 0 0 0
2 1 1 0 0 0 0
34 37 2 0 0 0 0
37 27 1 0 0 0 0
26 27 1 0 0 0 0
65 66 1 0 0 0 0
41 42 1 0 0 0 0
60 58 1 0 0 0 0
42 43 1 0 0 0 0
66 3 2 0 0 0 0
17 18 1 0 0 0 0
55 54 1 0 0 0 0
18 19 1 0 0 0 0
16 15 1 0 0 0 0
3 4 1 0 0 0 0
29 30 1 0 0 0 0
57 56 1 0 0 0 0
34 35 1 0 0 0 0
4 5 2 0 0 0 0
32 33 1 0 0 0 0
54 53 2 0 0 0 0
30 31 1 0 0 0 0
5 64 1 0 0 0 0
35 36 1 0 0 0 0
64 65 2 0 0 0 0
38 39 1 0 0 0 0
14 45 1 0 0 0 0
39 40 1 0 0 0 0
45 47 1 0 0 0 0
23 24 1 0 0 0 0
47 49 1 0 0 0 0
24 25 1 0 0 0 0
49 12 1 0 0 0 0
58 59 1 0 0 0 0
12 13 1 0 0 0 0
60 61 1 0 0 0 0
13 14 1 0 0 0 0
61 62 1 0 0 0 0
14 15 1 0 0 0 0
12 11 1 0 0 0 0
57113 1 0 0 0 0
56112 1 0 0 0 0
63118 1 0 0 0 0
54111 1 0 0 0 0
53110 1 0 0 0 0
65120 1 0 0 0 0
4 71 1 0 0 0 0
64119 1 0 0 0 0
6 72 1 0 0 0 0
7 73 1 0 0 0 0
67121 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
14 77 1 1 0 0 0
49109 1 6 0 0 0
47107 1 1 0 0 0
48108 1 0 0 0 0
45105 1 6 0 0 0
46106 1 0 0 0 0
11 74 1 0 0 0 0
11 75 1 0 0 0 0
12 76 1 1 0 0 0
20 81 1 0 0 0 0
26 85 1 6 0 0 0
38 95 1 1 0 0 0
41 99 1 6 0 0 0
44103 1 0 0 0 0
44104 1 0 0 0 0
28 86 1 0 0 0 0
37 94 1 0 0 0 0
42100 1 0 0 0 0
42101 1 0 0 0 0
43102 1 0 0 0 0
19 78 1 0 0 0 0
19 79 1 0 0 0 0
19 80 1 0 0 0 0
33 90 1 0 0 0 0
31 87 1 0 0 0 0
31 88 1 0 0 0 0
31 89 1 0 0 0 0
36 91 1 0 0 0 0
36 92 1 0 0 0 0
36 93 1 0 0 0 0
39 96 1 0 0 0 0
39 97 1 0 0 0 0
40 98 1 0 0 0 0
25 82 1 0 0 0 0
25 83 1 0 0 0 0
25 84 1 0 0 0 0
59114 1 0 0 0 0
62115 1 0 0 0 0
62116 1 0 0 0 0
62117 1 0 0 0 0
M END
3D MOL for NP0024835 (rhusemialin C)
RDKit 3D
121126 0 0 0 0 0 0 0 0999 V2000
-5.1950 -0.5544 3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -0.1038 4.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 0.7355 4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 1.0977 3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 1.9456 2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 2.2087 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 3.2245 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 3.4219 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 4.2342 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 2.5990 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 2.6689 -2.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 1.8271 -2.8148 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4161 0.4662 -2.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 -0.4096 -2.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1920 -1.7659 -2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -1.8716 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -2.0289 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -2.1067 -1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4569 -1.0995 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 -2.1825 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 -2.1501 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -2.0046 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -1.8962 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 -1.7704 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -2.9886 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 -2.0506 2.6576 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7560 -3.4519 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -4.6423 2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 -5.8865 2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 -7.1080 2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 -7.0998 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 -5.9414 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 -7.1727 4.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 -4.7817 4.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5802 -4.9582 4.9533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -3.7978 5.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 -3.5453 3.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 -1.2966 3.9107 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1374 0.1830 3.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 0.9334 4.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 -1.3869 4.1090 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2287 -1.7343 5.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2506 -0.7247 6.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -2.3605 3.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 -0.4558 -3.9888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2332 -1.2900 -4.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 0.9526 -4.4584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8019 0.9008 -5.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 1.9239 -4.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7533 3.2517 -4.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 4.0602 -5.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 3.8136 -5.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 5.3450 -5.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8752 5.6409 -5.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 6.9224 -5.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8060 6.9138 -6.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4470 8.1103 -6.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 9.3117 -6.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 10.4727 -6.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 9.3525 -5.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 10.6122 -5.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 10.6977 -4.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 8.1504 -5.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 2.4328 3.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 2.0817 5.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 1.2289 5.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 0.8412 6.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 -1.1875 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 -1.1639 4.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6721 0.2872 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 0.7171 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 1.4897 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2846 3.9630 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3505 2.2598 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3901 3.7157 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 2.1687 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -0.0558 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 -1.4088 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -0.1301 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -0.9825 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 -2.3518 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 -3.8735 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 -2.9703 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -3.0587 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -1.5106 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 -4.5893 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 -6.6248 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 -6.6189 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -8.1400 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 -7.8204 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0481 -4.1232 6.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 -3.2371 6.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 -3.1654 4.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4103 -2.6231 4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1645 -1.7015 4.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 0.6850 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 0.2421 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 0.3186 5.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -0.3931 3.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -1.8249 5.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -2.6864 5.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -0.1835 6.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -3.4011 3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 -2.2066 3.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 -0.8831 -4.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -2.1674 -3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 1.3180 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 0.1686 -5.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 1.6405 -4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 6.0410 -6.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 4.9192 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 5.9748 -6.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4519 8.1067 -6.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8078 11.1842 -6.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 11.7572 -4.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 10.2115 -5.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 10.2819 -3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 8.1448 -4.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 3.0550 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 2.4456 6.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 0.3266 6.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
49 50 1 0
47 48 1 0
45 46 1 0
11 10 1 0
5 6 1 0
17 16 2 0
53 51 1 0
16 23 1 0
23 22 2 0
6 7 2 0
21 20 2 0
20 17 1 0
21 22 1 0
56 55 2 0
7 8 1 0
51 50 1 0
8 10 1 0
58 57 2 0
8 9 2 0
21 44 1 0
22 26 1 0
26 38 1 0
38 41 1 0
41 44 1 0
51 52 2 0
66 67 1 0
27 28 2 0
55 63 1 0
28 29 1 0
3 2 1 0
29 32 2 0
63 60 2 0
32 34 1 0
2 1 1 0
34 37 2 0
37 27 1 0
26 27 1 0
65 66 1 0
41 42 1 0
60 58 1 0
42 43 1 0
66 3 2 0
17 18 1 0
55 54 1 0
18 19 1 0
16 15 1 0
3 4 1 0
29 30 1 0
57 56 1 0
34 35 1 0
4 5 2 0
32 33 1 0
54 53 2 0
30 31 1 0
5 64 1 0
35 36 1 0
64 65 2 0
38 39 1 0
14 45 1 0
39 40 1 0
45 47 1 0
23 24 1 0
47 49 1 0
24 25 1 0
49 12 1 0
58 59 1 0
12 13 1 0
60 61 1 0
13 14 1 0
61 62 1 0
14 15 1 0
12 11 1 0
57113 1 0
56112 1 0
63118 1 0
54111 1 0
53110 1 0
65120 1 0
4 71 1 0
64119 1 0
6 72 1 0
7 73 1 0
67121 1 0
1 68 1 0
1 69 1 0
1 70 1 0
14 77 1 1
49109 1 6
47107 1 1
48108 1 0
45105 1 6
46106 1 0
11 74 1 0
11 75 1 0
12 76 1 1
20 81 1 0
26 85 1 6
38 95 1 1
41 99 1 6
44103 1 0
44104 1 0
28 86 1 0
37 94 1 0
42100 1 0
42101 1 0
43102 1 0
19 78 1 0
19 79 1 0
19 80 1 0
33 90 1 0
31 87 1 0
31 88 1 0
31 89 1 0
36 91 1 0
36 92 1 0
36 93 1 0
39 96 1 0
39 97 1 0
40 98 1 0
25 82 1 0
25 83 1 0
25 84 1 0
59114 1 0
62115 1 0
62116 1 0
62117 1 0
M END
3D SDF for NP0024835 (rhusemialin C)
Mrv1652306192119063D
121126 0 0 0 0 999 V2000
-5.1950 -0.5544 3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -0.1038 4.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 0.7355 4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 1.0977 3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 1.9456 2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 2.2087 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 3.2245 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 3.4219 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 4.2342 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 2.5990 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 2.6689 -2.5951 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7473 1.8271 -2.8148 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4161 0.4662 -2.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 -0.4096 -2.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1920 -1.7659 -2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -1.8716 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -2.0289 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -2.1067 -1.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4569 -1.0995 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0236 -2.1825 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 -2.1501 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2682 -2.0046 1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 -1.8962 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0541 -1.7704 -0.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -2.9886 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2411 -2.0506 2.6576 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7560 -3.4519 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -4.6423 2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 -5.8865 2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 -7.1080 2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 -7.0998 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 -5.9414 3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 -7.1727 4.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4572 -4.7817 4.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5802 -4.9582 4.9533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2045 -3.7978 5.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 -3.5453 3.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6862 -1.2966 3.9107 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1374 0.1830 3.8380 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7949 0.9334 4.9960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 -1.3869 4.1090 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2287 -1.7343 5.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2506 -0.7247 6.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -2.3605 3.1613 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0691 -0.4558 -3.9888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2332 -1.2900 -4.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 0.9526 -4.4584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8019 0.9008 -5.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 1.9239 -4.2629 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7533 3.2517 -4.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 4.0602 -5.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 3.8136 -5.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 5.3450 -5.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8752 5.6409 -5.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5044 6.9224 -5.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8060 6.9138 -6.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4470 8.1103 -6.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 9.3117 -6.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 10.4727 -6.5767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4937 9.3525 -5.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 10.6122 -5.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 10.6977 -4.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 8.1504 -5.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 2.4328 3.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4955 2.0817 5.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5694 1.2289 5.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 0.8412 6.7187 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 -1.1875 2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 -1.1639 4.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6721 0.2872 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 0.7171 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8386 1.4897 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2846 3.9630 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3505 2.2598 -3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3901 3.7157 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 2.1687 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -0.0558 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2669 -1.4088 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -0.1301 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -0.9825 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 -2.3518 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1896 -3.8735 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 -2.9703 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -3.0587 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 -1.5106 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2468 -4.5893 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 -6.6248 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 -6.6189 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7263 -8.1400 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 -7.8204 3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0481 -4.1232 6.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 -3.2371 6.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 -3.1654 4.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4103 -2.6231 4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1645 -1.7015 4.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 0.6850 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 0.2421 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 0.3186 5.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2722 -0.3931 3.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -1.8249 5.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -2.6864 5.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -0.1835 6.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -3.4011 3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 -2.2066 3.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 -0.8831 -4.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -2.1674 -3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 1.3180 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 0.1686 -5.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4676 1.6405 -4.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9588 6.0410 -6.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5207 4.9192 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3281 5.9748 -6.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4519 8.1067 -6.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8078 11.1842 -6.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 11.7572 -4.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 10.2115 -5.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 10.2819 -3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 8.1448 -4.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 3.0550 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 2.4456 6.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 0.3266 6.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
49 50 1 0 0 0 0
47 48 1 0 0 0 0
45 46 1 0 0 0 0
11 10 1 0 0 0 0
5 6 1 0 0 0 0
17 16 2 0 0 0 0
53 51 1 0 0 0 0
16 23 1 0 0 0 0
23 22 2 0 0 0 0
6 7 2 0 0 0 0
21 20 2 0 0 0 0
20 17 1 0 0 0 0
21 22 1 0 0 0 0
56 55 2 0 0 0 0
7 8 1 0 0 0 0
51 50 1 0 0 0 0
8 10 1 0 0 0 0
58 57 2 0 0 0 0
8 9 2 0 0 0 0
21 44 1 0 0 0 0
22 26 1 0 0 0 0
26 38 1 0 0 0 0
38 41 1 0 0 0 0
41 44 1 0 0 0 0
51 52 2 0 0 0 0
66 67 1 0 0 0 0
27 28 2 0 0 0 0
55 63 1 0 0 0 0
28 29 1 0 0 0 0
3 2 1 0 0 0 0
29 32 2 0 0 0 0
63 60 2 0 0 0 0
32 34 1 0 0 0 0
2 1 1 0 0 0 0
34 37 2 0 0 0 0
37 27 1 0 0 0 0
26 27 1 0 0 0 0
65 66 1 0 0 0 0
41 42 1 0 0 0 0
60 58 1 0 0 0 0
42 43 1 0 0 0 0
66 3 2 0 0 0 0
17 18 1 0 0 0 0
55 54 1 0 0 0 0
18 19 1 0 0 0 0
16 15 1 0 0 0 0
3 4 1 0 0 0 0
29 30 1 0 0 0 0
57 56 1 0 0 0 0
34 35 1 0 0 0 0
4 5 2 0 0 0 0
32 33 1 0 0 0 0
54 53 2 0 0 0 0
30 31 1 0 0 0 0
5 64 1 0 0 0 0
35 36 1 0 0 0 0
64 65 2 0 0 0 0
38 39 1 0 0 0 0
14 45 1 0 0 0 0
39 40 1 0 0 0 0
45 47 1 0 0 0 0
23 24 1 0 0 0 0
47 49 1 0 0 0 0
24 25 1 0 0 0 0
49 12 1 0 0 0 0
58 59 1 0 0 0 0
12 13 1 0 0 0 0
60 61 1 0 0 0 0
13 14 1 0 0 0 0
61 62 1 0 0 0 0
14 15 1 0 0 0 0
12 11 1 0 0 0 0
57113 1 0 0 0 0
56112 1 0 0 0 0
63118 1 0 0 0 0
54111 1 0 0 0 0
53110 1 0 0 0 0
65120 1 0 0 0 0
4 71 1 0 0 0 0
64119 1 0 0 0 0
6 72 1 0 0 0 0
7 73 1 0 0 0 0
67121 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
14 77 1 1 0 0 0
49109 1 6 0 0 0
47107 1 1 0 0 0
48108 1 0 0 0 0
45105 1 6 0 0 0
46106 1 0 0 0 0
11 74 1 0 0 0 0
11 75 1 0 0 0 0
12 76 1 1 0 0 0
20 81 1 0 0 0 0
26 85 1 6 0 0 0
38 95 1 1 0 0 0
41 99 1 6 0 0 0
44103 1 0 0 0 0
44104 1 0 0 0 0
28 86 1 0 0 0 0
37 94 1 0 0 0 0
42100 1 0 0 0 0
42101 1 0 0 0 0
43102 1 0 0 0 0
19 78 1 0 0 0 0
19 79 1 0 0 0 0
19 80 1 0 0 0 0
33 90 1 0 0 0 0
31 87 1 0 0 0 0
31 88 1 0 0 0 0
31 89 1 0 0 0 0
36 91 1 0 0 0 0
36 92 1 0 0 0 0
36 93 1 0 0 0 0
39 96 1 0 0 0 0
39 97 1 0 0 0 0
40 98 1 0 0 0 0
25 82 1 0 0 0 0
25 83 1 0 0 0 0
25 84 1 0 0 0 0
59114 1 0 0 0 0
62115 1 0 0 0 0
62116 1 0 0 0 0
62117 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024835
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC3=C(OC([H])([H])[H])C([H])=C4C(=C3OC([H])([H])[H])[C@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C3[H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])O[H])C4([H])[H])O[C@]2([H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H54O19/c1-58-32-15-24(7-11-30(32)51)9-13-38(53)64-23-37-45(66-39(54)14-10-25-8-12-31(52)33(16-25)59-2)43(56)44(57)48(65-37)67-46-36(62-5)20-26-17-28(21-49)29(22-50)40(41(26)47(46)63-6)27-18-34(60-3)42(55)35(19-27)61-4/h7-16,18-20,28-29,37,40,43-45,48-52,55-57H,17,21-23H2,1-6H3/b13-9+,14-10+/t28-,29-,37+,40+,43+,44+,45+,48-/m0/s1
> <INCHI_KEY>
MKRYDBNUNQEYOE-LHGWTQRTSA-N
> <FORMULA>
C48H54O19
> <MOLECULAR_WEIGHT>
934.941
> <EXACT_MASS>
934.325929519
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
95.44771647900424
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
4.06
> <JCHEM_LOGP>
4.342335972333331
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.732270651577991
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.194244536839317
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036881189847234
> <JCHEM_POLAR_SURFACE_AREA>
268.04999999999995
> <JCHEM_REFRACTIVITY>
238.967
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.45e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024835 (rhusemialin C)
RDKit 3D
121126 0 0 0 0 0 0 0 0999 V2000
-5.1950 -0.5544 3.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -0.1038 4.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3227 0.7355 4.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 1.0977 3.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 1.9456 2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 2.2087 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 3.2245 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2716 3.4219 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5850 4.2342 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 2.5990 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 2.6689 -2.5951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7473 1.8271 -2.8148 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4161 0.4662 -2.4849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5451 -0.4096 -2.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1920 -1.7659 -2.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -1.8716 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5786 -2.0289 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8078 11.1842 -6.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 11.7572 -4.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 10.2115 -5.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 10.2819 -3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8627 8.1448 -4.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 3.0550 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 2.4456 6.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6803 0.3266 6.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0024835 (rhusemialin C)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 -5.195 -0.554 3.672 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.347 -0.104 4.723 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.323 0.736 4.369 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.963 1.098 3.068 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.863 1.946 2.836 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.468 2.209 1.442 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.691 3.224 1.033 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.272 3.422 -0.370 0.00 0.00 C+0 HETATM 9 O UNK 0 0.585 4.234 -0.685 0.00 0.00 O+0 HETATM 10 O UNK 0 -0.935 2.599 -1.215 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.520 2.669 -2.595 0.00 0.00 C+0 HETATM 12 C UNK 0 0.747 1.827 -2.815 0.00 0.00 C+0 HETATM 13 O UNK 0 0.416 0.466 -2.485 0.00 0.00 O+0 HETATM 14 C UNK 0 1.545 -0.410 -2.543 0.00 0.00 C+0 HETATM 15 O UNK 0 1.192 -1.766 -2.206 0.00 0.00 O+0 HETATM 16 C UNK 0 0.785 -1.872 -0.900 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.579 -2.029 -0.633 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.449 -2.107 -1.690 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.457 -1.099 -1.629 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.024 -2.183 0.682 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.110 -2.150 1.743 0.00 0.00 C+0 HETATM 22 C UNK 0 1.268 -2.005 1.486 0.00 0.00 C+0 HETATM 23 C UNK 0 1.708 -1.896 0.155 0.00 0.00 C+0 HETATM 24 O UNK 0 3.054 -1.770 -0.085 0.00 0.00 O+0 HETATM 25 C UNK 0 3.598 -2.989 -0.599 0.00 0.00 C+0 HETATM 26 C UNK 0 2.241 -2.051 2.658 0.00 0.00 C+0 HETATM 27 C UNK 0 2.756 -3.452 3.027 0.00 0.00 C+0 HETATM 28 C UNK 0 2.135 -4.642 2.607 0.00 0.00 C+0 HETATM 29 C UNK 0 2.656 -5.886 2.965 0.00 0.00 C+0 HETATM 30 O UNK 0 2.138 -7.108 2.611 0.00 0.00 O+0 HETATM 31 C UNK 0 0.997 -7.100 1.761 0.00 0.00 C+0 HETATM 32 C UNK 0 3.811 -5.941 3.756 0.00 0.00 C+0 HETATM 33 O UNK 0 4.313 -7.173 4.106 0.00 0.00 O+0 HETATM 34 C UNK 0 4.457 -4.782 4.191 0.00 0.00 C+0 HETATM 35 O UNK 0 5.580 -4.958 4.953 0.00 0.00 O+0 HETATM 36 C UNK 0 6.205 -3.798 5.483 0.00 0.00 C+0 HETATM 37 C UNK 0 3.925 -3.545 3.815 0.00 0.00 C+0 HETATM 38 C UNK 0 1.686 -1.297 3.911 0.00 0.00 C+0 HETATM 39 C UNK 0 2.137 0.183 3.838 0.00 0.00 C+0 HETATM 40 O UNK 0 1.795 0.933 4.996 0.00 0.00 O+0 HETATM 41 C UNK 0 0.138 -1.387 4.109 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.229 -1.734 5.559 0.00 0.00 C+0 HETATM 43 O UNK 0 0.251 -0.725 6.441 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.565 -2.361 3.161 0.00 0.00 C+0 HETATM 45 C UNK 0 2.069 -0.456 -3.989 0.00 0.00 C+0 HETATM 46 O UNK 0 3.233 -1.290 -4.116 0.00 0.00 O+0 HETATM 47 C UNK 0 2.430 0.953 -4.458 0.00 0.00 C+0 HETATM 48 O UNK 0 2.802 0.901 -5.846 0.00 0.00 O+0 HETATM 49 C UNK 0 1.258 1.924 -4.263 0.00 0.00 C+0 HETATM 50 O UNK 0 1.753 3.252 -4.537 0.00 0.00 O+0 HETATM 51 C UNK 0 0.948 4.060 -5.264 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.201 3.814 -5.599 0.00 0.00 O+0 HETATM 53 C UNK 0 1.601 5.345 -5.586 0.00 0.00 C+0 HETATM 54 C UNK 0 2.875 5.641 -5.287 0.00 0.00 C+0 HETATM 55 C UNK 0 3.504 6.922 -5.633 0.00 0.00 C+0 HETATM 56 C UNK 0 4.806 6.914 -6.154 0.00 0.00 C+0 HETATM 57 C UNK 0 5.447 8.110 -6.472 0.00 0.00 C+0 HETATM 58 C UNK 0 4.786 9.312 -6.257 0.00 0.00 C+0 HETATM 59 O UNK 0 5.436 10.473 -6.577 0.00 0.00 O+0 HETATM 60 C UNK 0 3.494 9.352 -5.723 0.00 0.00 C+0 HETATM 61 O UNK 0 2.977 10.612 -5.558 0.00 0.00 O+0 HETATM 62 C UNK 0 1.670 10.698 -4.999 0.00 0.00 C+0 HETATM 63 C UNK 0 2.857 8.150 -5.407 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.138 2.433 3.933 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.496 2.082 5.235 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.569 1.229 5.437 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.852 0.841 6.719 0.00 0.00 O+0 HETATM 68 H UNK 0 -4.644 -1.188 2.969 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.986 -1.164 4.119 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.672 0.287 3.159 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.515 0.717 2.215 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.839 1.490 0.714 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.285 3.963 1.714 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.351 2.260 -3.182 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.390 3.716 -2.886 0.00 0.00 H+0 HETATM 76 H UNK 0 1.522 2.169 -2.116 0.00 0.00 H+0 HETATM 77 H UNK 0 2.338 -0.056 -1.871 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.267 -1.409 -0.961 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.055 -0.130 -1.315 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.875 -0.983 -2.633 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.078 -2.352 0.879 0.00 0.00 H+0 HETATM 82 H UNK 0 3.190 -3.874 -0.099 0.00 0.00 H+0 HETATM 83 H UNK 0 4.678 -2.970 -0.425 0.00 0.00 H+0 HETATM 84 H UNK 0 3.431 -3.059 -1.677 0.00 0.00 H+0 HETATM 85 H UNK 0 3.142 -1.511 2.332 0.00 0.00 H+0 HETATM 86 H UNK 0 1.247 -4.589 1.989 0.00 0.00 H+0 HETATM 87 H UNK 0 0.142 -6.625 2.254 0.00 0.00 H+0 HETATM 88 H UNK 0 1.221 -6.619 0.803 0.00 0.00 H+0 HETATM 89 H UNK 0 0.726 -8.140 1.556 0.00 0.00 H+0 HETATM 90 H UNK 0 3.709 -7.820 3.698 0.00 0.00 H+0 HETATM 91 H UNK 0 7.048 -4.123 6.099 0.00 0.00 H+0 HETATM 92 H UNK 0 5.519 -3.237 6.127 0.00 0.00 H+0 HETATM 93 H UNK 0 6.602 -3.165 4.682 0.00 0.00 H+0 HETATM 94 H UNK 0 4.410 -2.623 4.123 0.00 0.00 H+0 HETATM 95 H UNK 0 2.164 -1.702 4.813 0.00 0.00 H+0 HETATM 96 H UNK 0 1.696 0.685 2.970 0.00 0.00 H+0 HETATM 97 H UNK 0 3.226 0.242 3.736 0.00 0.00 H+0 HETATM 98 H UNK 0 1.443 0.319 5.676 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.272 -0.393 3.900 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.313 -1.825 5.685 0.00 0.00 H+0 HETATM 101 H UNK 0 0.222 -2.686 5.858 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.526 -0.184 6.694 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.378 -3.401 3.450 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.649 -2.207 3.233 0.00 0.00 H+0 HETATM 105 H UNK 0 1.310 -0.883 -4.656 0.00 0.00 H+0 HETATM 106 H UNK 0 2.961 -2.167 -3.784 0.00 0.00 H+0 HETATM 107 H UNK 0 3.318 1.318 -3.928 0.00 0.00 H+0 HETATM 108 H UNK 0 3.447 0.169 -5.913 0.00 0.00 H+0 HETATM 109 H UNK 0 0.468 1.641 -4.971 0.00 0.00 H+0 HETATM 110 H UNK 0 0.959 6.041 -6.115 0.00 0.00 H+0 HETATM 111 H UNK 0 3.521 4.919 -4.792 0.00 0.00 H+0 HETATM 112 H UNK 0 5.328 5.975 -6.324 0.00 0.00 H+0 HETATM 113 H UNK 0 6.452 8.107 -6.883 0.00 0.00 H+0 HETATM 114 H UNK 0 4.808 11.184 -6.346 0.00 0.00 H+0 HETATM 115 H UNK 0 1.406 11.757 -4.931 0.00 0.00 H+0 HETATM 116 H UNK 0 0.932 10.211 -5.646 0.00 0.00 H+0 HETATM 117 H UNK 0 1.646 10.282 -3.987 0.00 0.00 H+0 HETATM 118 H UNK 0 1.863 8.145 -4.974 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.256 3.055 3.801 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.912 2.446 6.076 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.680 0.327 6.652 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 3 1 CONECT 3 2 66 4 CONECT 4 3 5 71 CONECT 5 6 4 64 CONECT 6 5 7 72 CONECT 7 6 8 73 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 11 8 CONECT 11 10 12 74 75 CONECT 12 49 13 11 76 CONECT 13 12 14 CONECT 14 45 13 15 77 CONECT 15 16 14 CONECT 16 17 23 15 CONECT 17 16 20 18 CONECT 18 17 19 CONECT 19 18 78 79 80 CONECT 20 21 17 81 CONECT 21 20 22 44 CONECT 22 23 21 26 CONECT 23 16 22 24 CONECT 24 23 25 CONECT 25 24 82 83 84 CONECT 26 22 38 27 85 CONECT 27 28 37 26 CONECT 28 27 29 86 CONECT 29 28 32 30 CONECT 30 29 31 CONECT 31 30 87 88 89 CONECT 32 29 34 33 CONECT 33 32 90 CONECT 34 32 37 35 CONECT 35 34 36 CONECT 36 35 91 92 93 CONECT 37 34 27 94 CONECT 38 26 41 39 95 CONECT 39 38 40 96 97 CONECT 40 39 98 CONECT 41 38 44 42 99 CONECT 42 41 43 100 101 CONECT 43 42 102 CONECT 44 21 41 103 104 CONECT 45 46 14 47 105 CONECT 46 45 106 CONECT 47 48 45 49 107 CONECT 48 47 108 CONECT 49 50 47 12 109 CONECT 50 49 51 CONECT 51 53 50 52 CONECT 52 51 CONECT 53 51 54 110 CONECT 54 55 53 111 CONECT 55 56 63 54 CONECT 56 55 57 112 CONECT 57 58 56 113 CONECT 58 57 60 59 CONECT 59 58 114 CONECT 60 63 58 61 CONECT 61 60 62 CONECT 62 61 115 116 117 CONECT 63 55 60 118 CONECT 64 5 65 119 CONECT 65 66 64 120 CONECT 66 67 65 3 CONECT 67 66 121 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 4 CONECT 72 6 CONECT 73 7 CONECT 74 11 CONECT 75 11 CONECT 76 12 CONECT 77 14 CONECT 78 19 CONECT 79 19 CONECT 80 19 CONECT 81 20 CONECT 82 25 CONECT 83 25 CONECT 84 25 CONECT 85 26 CONECT 86 28 CONECT 87 31 CONECT 88 31 CONECT 89 31 CONECT 90 33 CONECT 91 36 CONECT 92 36 CONECT 93 36 CONECT 94 37 CONECT 95 38 CONECT 96 39 CONECT 97 39 CONECT 98 40 CONECT 99 41 CONECT 100 42 CONECT 101 42 CONECT 102 43 CONECT 103 44 CONECT 104 44 CONECT 105 45 CONECT 106 46 CONECT 107 47 CONECT 108 48 CONECT 109 49 CONECT 110 53 CONECT 111 54 CONECT 112 56 CONECT 113 57 CONECT 114 59 CONECT 115 62 CONECT 116 62 CONECT 117 62 CONECT 118 63 CONECT 119 64 CONECT 120 65 CONECT 121 67 MASTER 0 0 0 0 0 0 0 0 121 0 252 0 END SMILES for NP0024835 (rhusemialin C)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC3=C(OC([H])([H])[H])C([H])=C4C(=C3OC([H])([H])[H])[C@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C3[H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])O[H])C4([H])[H])O[C@]2([H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1OC([H])([H])[H] INCHI for NP0024835 (rhusemialin C)InChI=1S/C48H54O19/c1-58-32-15-24(7-11-30(32)51)9-13-38(53)64-23-37-45(66-39(54)14-10-25-8-12-31(52)33(16-25)59-2)43(56)44(57)48(65-37)67-46-36(62-5)20-26-17-28(21-49)29(22-50)40(41(26)47(46)63-6)27-18-34(60-3)42(55)35(19-27)61-4/h7-16,18-20,28-29,37,40,43-45,48-52,55-57H,17,21-23H2,1-6H3/b13-9+,14-10+/t28-,29-,37+,40+,43+,44+,45+,48-/m0/s1 3D Structure for NP0024835 (rhusemialin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H54O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 934.9410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 934.32593 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC3=C(OC([H])([H])[H])C([H])=C4C(=C3OC([H])([H])[H])[C@]([H])(C3=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C3[H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])O[H])C4([H])[H])O[C@]2([H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H54O19/c1-58-32-15-24(7-11-30(32)51)9-13-38(53)64-23-37-45(66-39(54)14-10-25-8-12-31(52)33(16-25)59-2)43(56)44(57)48(65-37)67-46-36(62-5)20-26-17-28(21-49)29(22-50)40(41(26)47(46)63-6)27-18-34(60-3)42(55)35(19-27)61-4/h7-16,18-20,28-29,37,40,43-45,48-52,55-57H,17,21-23H2,1-6H3/b13-9+,14-10+/t28-,29-,37+,40+,43+,44+,45+,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MKRYDBNUNQEYOE-LHGWTQRTSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lignans, neolignans and related compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Lignan glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Lignan glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17628042 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16724501 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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