Showing NP-Card for tuberoside a2 (NP0040786)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:51:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040786 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tuberoside a2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | tuberoside a2 is found in Asclepias tuberosa. tuberoside a2 was first documented in 2011 (Warashina, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0040786 (tuberoside a2)
Mrv1652306212100513D
122129 0 0 0 0 999 V2000
-8.4024 -6.3459 -2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 -5.6346 -1.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7855 -4.2143 -1.9345 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3082 -3.8112 -1.9755 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6878 -4.4174 -3.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 -2.2731 -2.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7996 -1.9443 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 -0.9049 -2.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8103 -0.8954 -2.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2105 -2.1771 -3.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 0.1959 -3.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 1.4498 -2.9029 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0132 2.5258 -3.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 2.4941 -3.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1093 1.8535 -4.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4628 2.2806 -5.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4696 1.4080 -6.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 2.2738 -4.7704 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1201 2.7856 -3.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1039 1.7036 -2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 1.9184 -1.3397 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.7043 -0.1394 7.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6178 -1.5024 8.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2465 2.8375 6.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 1.7135 7.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9171 2.5105 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
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36 37 2 0 0 0 0
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31 32 1 0 0 0 0
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40101 1 1 0 0 0
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M END
3D MOL for NP0040786 (tuberoside a2)
RDKit 3D
122129 0 0 0 0 0 0 0 0999 V2000
-8.4024 -6.3459 -2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 -5.6346 -1.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7855 -4.2143 -1.9345 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3082 -3.8112 -1.9755 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6878 -4.4174 -3.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 -2.2731 -2.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7996 -1.9443 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 -0.9049 -2.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8103 -0.8954 -2.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2105 -2.1771 -3.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 0.1959 -3.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 1.4498 -2.9029 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0132 2.5258 -3.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 2.4941 -3.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1093 1.8535 -4.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4628 2.2806 -5.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4696 1.4080 -6.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1201 2.7856 -3.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1039 1.7036 -2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 1.9184 -1.3397 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0927 2.6131 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8902 2.7222 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 1.3697 1.6044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2454 0.5239 2.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 0.5760 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 -0.1227 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9898 -0.2209 1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4274 0.5880 3.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5261 1.1842 3.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9764 0.4225 4.9422 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4804 0.6922 5.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 0.9076 6.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9173 2.0694 4.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2759 -1.9662 -0.9363 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.0141 0.1091 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4744 1.9688 6.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9171 2.5105 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 2.5761 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 -0.1268 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 0.0818 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 4.4888 -4.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 4.8285 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 5.6600 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 4.1458 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 1.6085 -4.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 2.5887 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 0.5896 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0971 1.4433 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 1.3776 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7078 2.5412 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7187 -1.5909 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4821 -1.5141 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7087 -0.1283 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9939 -1.3456 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1297 -3.8347 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9577 -4.7590 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
45 19 1 0
14 13 1 0
16 17 1 0
38 33 1 0
55 56 1 0
3 2 1 0
12 48 1 0
48 49 1 0
49 8 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 38 1 0
22 21 1 0
8 9 1 0
9 11 1 0
11 12 1 0
22 23 1 0
21 44 1 0
44 26 1 0
24 23 1 0
24 26 1 0
8 7 1 0
49 50 1 0
4 5 1 0
24 42 1 0
26 27 2 0
27 28 1 0
28 29 1 0
21 20 1 0
50 51 1 0
24 25 1 1
42104 1 6
42 29 1 0
2 1 1 0
6 4 1 0
4 3 1 0
3 55 1 0
29 43 1 0
43 40 1 0
40 41 1 0
41 42 1 0
55 53 1 0
29 30 1 1
40 38 1 0
53 52 1 0
33 31 1 0
31 30 1 0
52 6 1 0
36 37 2 0
19 18 1 0
31 32 1 0
18 15 1 0
40101 1 1
15 14 1 0
31 89 1 6
14 46 1 0
33 93 1 1
46 45 1 0
38 39 1 1
53 54 1 0
6 7 1 0
12 13 1 0
9 10 1 0
46 47 1 0
15 16 1 0
19 20 1 0
6 63 1 6
55121 1 1
56122 1 0
3 60 1 6
4 61 1 1
5 62 1 0
54118 1 0
54119 1 0
54120 1 0
53117 1 6
1 57 1 0
1 58 1 0
1 59 1 0
12 69 1 1
8 64 1 6
49113 1 1
48111 1 0
48112 1 0
10 66 1 0
10 67 1 0
10 68 1 0
9 65 1 1
51114 1 0
51115 1 0
51116 1 0
19 77 1 6
14 70 1 1
15 71 1 1
18 75 1 0
18 76 1 0
47108 1 0
47109 1 0
47110 1 0
46107 1 6
17 72 1 0
17 73 1 0
17 74 1 0
34 94 1 0
34 95 1 0
35 96 1 0
35 97 1 0
22 79 1 0
22 80 1 0
21 78 1 6
44105 1 0
44106 1 0
23 81 1 0
23 82 1 0
27 86 1 0
28 87 1 0
28 88 1 0
25 83 1 0
25 84 1 0
25 85 1 0
41102 1 0
41103 1 0
32 90 1 0
32 91 1 0
32 92 1 0
39 98 1 0
39 99 1 0
39100 1 0
M END
3D SDF for NP0040786 (tuberoside a2)
Mrv1652306212100513D
122129 0 0 0 0 999 V2000
-8.4024 -6.3459 -2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 -5.6346 -1.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7855 -4.2143 -1.9345 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3082 -3.8112 -1.9755 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6878 -4.4174 -3.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 -2.2731 -2.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7996 -1.9443 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 -0.9049 -2.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8103 -0.8954 -2.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2105 -2.1771 -3.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 0.1959 -3.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 1.4498 -2.9029 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0132 2.5258 -3.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 2.4941 -3.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1093 1.8535 -4.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4628 2.2806 -5.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4696 1.4080 -6.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 2.2738 -4.7704 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1201 2.7856 -3.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1039 1.7036 -2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 1.9184 -1.3397 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0927 2.6131 -0.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8902 2.7222 1.0536 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4330 1.3697 1.6044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2454 0.5239 2.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 0.5760 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 -0.1227 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9898 -0.2209 1.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4274 0.5880 3.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5261 1.1842 3.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9764 0.4225 4.9422 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4804 0.6922 5.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 0.9076 6.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6452 0.1235 7.4676 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7641 -1.1152 7.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4780 -0.5808 6.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4062 -1.1649 7.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 0.7705 6.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0050 1.8163 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 0.7315 4.8466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9173 2.0694 4.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4925 1.7272 2.7087 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6333 -0.2019 3.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 0.5368 -0.8536 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3830 3.9105 -2.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 3.9126 -3.2816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7260 4.6785 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 1.6073 -3.1002 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9217 0.4828 -2.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3000 0.5501 -2.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0507 1.5354 -2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8755 -1.6778 -0.9292 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2759 -1.9662 -0.9363 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9102 -1.2003 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5077 -3.4772 -0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9037 -3.7871 -0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7569 -6.2076 -3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4210 -6.0170 -3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4278 -7.4095 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2681 -3.9758 -2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7822 -4.1966 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6469 -5.3705 -2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5920 -1.9145 -2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6524 -1.1520 -3.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -0.8290 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 -3.0645 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -2.1425 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 -2.2867 -4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 1.5164 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3171 1.9181 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0521 0.7606 -4.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 1.7501 -7.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 1.4341 -5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 0.3844 -6.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 1.4133 -5.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 3.0599 -5.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 3.1095 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 2.5131 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 2.0860 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 3.6225 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 3.4067 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2659 3.2127 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 0.2948 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 1.0437 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 -0.4404 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 -0.6963 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -1.2790 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0141 0.1091 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8448 -0.6528 4.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9721 0.0739 5.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9560 0.4824 4.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6796 1.7463 5.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4744 1.9688 6.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7043 -0.1394 7.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4423 0.7239 8.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -1.8954 6.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 -1.5024 8.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 1.7045 8.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 2.8375 6.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 1.7135 7.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9254 0.3571 4.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 2.8135 4.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 2.5105 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 2.5761 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 -0.1268 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 0.0818 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 4.4888 -4.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 4.8285 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 5.6600 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 4.1458 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 1.6085 -4.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 2.5887 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 0.5896 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0971 1.4433 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 1.3776 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7078 2.5412 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7187 -1.5909 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4821 -1.5141 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7087 -0.1283 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9939 -1.3456 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1297 -3.8347 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9577 -4.7590 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
45 19 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
38 33 1 0 0 0 0
55 56 1 0 0 0 0
3 2 1 0 0 0 0
12 48 1 0 0 0 0
48 49 1 0 0 0 0
49 8 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
22 21 1 0 0 0 0
8 9 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
22 23 1 0 0 0 0
21 44 1 0 0 0 0
44 26 1 0 0 0 0
24 23 1 0 0 0 0
24 26 1 0 0 0 0
8 7 1 0 0 0 0
49 50 1 0 0 0 0
4 5 1 0 0 0 0
24 42 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
21 20 1 0 0 0 0
50 51 1 0 0 0 0
24 25 1 1 0 0 0
42104 1 6 0 0 0
42 29 1 0 0 0 0
2 1 1 0 0 0 0
6 4 1 0 0 0 0
4 3 1 0 0 0 0
3 55 1 0 0 0 0
29 43 1 0 0 0 0
43 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
55 53 1 0 0 0 0
29 30 1 1 0 0 0
40 38 1 0 0 0 0
53 52 1 0 0 0 0
33 31 1 0 0 0 0
31 30 1 0 0 0 0
52 6 1 0 0 0 0
36 37 2 0 0 0 0
19 18 1 0 0 0 0
31 32 1 0 0 0 0
18 15 1 0 0 0 0
40101 1 1 0 0 0
15 14 1 0 0 0 0
31 89 1 6 0 0 0
14 46 1 0 0 0 0
33 93 1 1 0 0 0
46 45 1 0 0 0 0
38 39 1 1 0 0 0
53 54 1 0 0 0 0
6 7 1 0 0 0 0
12 13 1 0 0 0 0
9 10 1 0 0 0 0
46 47 1 0 0 0 0
15 16 1 0 0 0 0
19 20 1 0 0 0 0
6 63 1 6 0 0 0
55121 1 1 0 0 0
56122 1 0 0 0 0
3 60 1 6 0 0 0
4 61 1 1 0 0 0
5 62 1 0 0 0 0
54118 1 0 0 0 0
54119 1 0 0 0 0
54120 1 0 0 0 0
53117 1 6 0 0 0
1 57 1 0 0 0 0
1 58 1 0 0 0 0
1 59 1 0 0 0 0
12 69 1 1 0 0 0
8 64 1 6 0 0 0
49113 1 1 0 0 0
48111 1 0 0 0 0
48112 1 0 0 0 0
10 66 1 0 0 0 0
10 67 1 0 0 0 0
10 68 1 0 0 0 0
9 65 1 1 0 0 0
51114 1 0 0 0 0
51115 1 0 0 0 0
51116 1 0 0 0 0
19 77 1 6 0 0 0
14 70 1 1 0 0 0
15 71 1 1 0 0 0
18 75 1 0 0 0 0
18 76 1 0 0 0 0
47108 1 0 0 0 0
47109 1 0 0 0 0
47110 1 0 0 0 0
46107 1 6 0 0 0
17 72 1 0 0 0 0
17 73 1 0 0 0 0
17 74 1 0 0 0 0
34 94 1 0 0 0 0
34 95 1 0 0 0 0
35 96 1 0 0 0 0
35 97 1 0 0 0 0
22 79 1 0 0 0 0
22 80 1 0 0 0 0
21 78 1 6 0 0 0
44105 1 0 0 0 0
44106 1 0 0 0 0
23 81 1 0 0 0 0
23 82 1 0 0 0 0
27 86 1 0 0 0 0
28 87 1 0 0 0 0
28 88 1 0 0 0 0
25 83 1 0 0 0 0
25 84 1 0 0 0 0
25 85 1 0 0 0 0
41102 1 0 0 0 0
41103 1 0 0 0 0
32 90 1 0 0 0 0
32 91 1 0 0 0 0
32 92 1 0 0 0 0
39 98 1 0 0 0 0
39 99 1 0 0 0 0
39100 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040786
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]3([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@]4([H])C([H])([H])C5=C([H])C([H])([H])[C@]67O[C@]([H])(C([H])([H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]4(C(=O)C([H])([H])C([H])([H])[C@@]4([H])[C@@]([H])(O7)C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C42H66O14/c1-20-26-10-11-30(43)41(26,6)31-19-29-40(5)14-13-25(16-24(40)12-15-42(29,55-20)56-31)52-32-17-27(46-7)36(22(3)49-32)53-33-18-28(47-8)37(23(4)50-33)54-39-35(45)38(48-9)34(44)21(2)51-39/h12,20-23,25-29,31-39,44-45H,10-11,13-19H2,1-9H3/t20-,21+,22+,23+,25-,26-,27-,28+,29+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42-/m0/s1
> <INCHI_KEY>
JKPWARCPQNJHIS-BJFGLOSESA-N
> <FORMULA>
C42H66O14
> <MOLECULAR_WEIGHT>
794.976
> <EXACT_MASS>
794.445256805
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
122
> <JCHEM_AVERAGE_POLARIZABILITY>
87.33276824377526
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,6S,9R,10R,12R,13S,17R,18S)-6-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0^{1,10}.0^{4,9}.0^{13,17}]icos-3-en-14-one
> <ALOGPS_LOGP>
2.76
> <JCHEM_LOGP>
4.295372969666666
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.299999563687383
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.296171346205712
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5192815738364636
> <JCHEM_POLAR_SURFACE_AREA>
159.06
> <JCHEM_REFRACTIVITY>
198.94670000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,9R,10R,12R,13S,17R,18S)-6-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0^{1,10}.0^{4,9}.0^{13,17}]icos-3-en-14-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040786 (tuberoside a2)
RDKit 3D
122129 0 0 0 0 0 0 0 0999 V2000
-8.4024 -6.3459 -2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 -5.6346 -1.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7855 -4.2143 -1.9345 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3082 -3.8112 -1.9755 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6878 -4.4174 -3.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1852 -2.2731 -2.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7996 -1.9443 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3507 -0.9049 -2.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8103 -0.8954 -2.7059 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2105 -2.1771 -3.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 0.1959 -3.4296 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 1.4498 -2.9029 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0132 2.5258 -3.5895 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 2.4941 -3.4630 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1093 1.8535 -4.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4628 2.2806 -5.9442 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4696 1.4080 -6.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 2.2738 -4.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 2.7856 -3.4395 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1039 1.7036 -2.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9050 1.9184 -1.3397 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0927 2.6131 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8902 2.7222 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 1.3697 1.6044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2454 0.5239 2.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 0.5760 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 -0.1227 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9898 -0.2209 1.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4274 0.5880 3.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5261 1.1842 3.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9764 0.4225 4.9422 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4804 0.6922 5.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 0.9076 6.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6452 0.1235 7.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7641 -1.1152 7.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 -0.5808 6.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4062 -1.1649 7.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 0.7705 6.2132 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0050 1.8163 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 0.7315 4.8466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9173 2.0694 4.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 1.7272 2.7087 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6333 -0.2019 3.9898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 0.5368 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 3.9105 -2.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0204 3.9126 -3.2816 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7260 4.6785 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1491 1.6073 -3.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9217 0.4828 -2.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3000 0.5501 -2.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0507 1.5354 -2.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2759 -1.9662 -0.9363 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9102 -1.2003 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5077 -3.4772 -0.8010 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9037 -3.7871 -0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7569 -6.2076 -3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6524 -1.1520 -3.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -0.8290 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 -3.0645 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -2.1425 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 -2.2867 -4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 1.5164 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3171 1.9181 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0521 0.7606 -4.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 1.7501 -7.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 1.4341 -5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 0.3844 -6.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 1.4133 -5.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7131 3.0599 -5.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1566 3.1095 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7939 2.5131 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1450 2.0860 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 3.6225 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 3.4067 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2659 3.2127 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 0.2948 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 1.0437 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 -0.4404 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 -0.6963 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -1.2790 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0141 0.1091 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8448 -0.6528 4.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9721 0.0739 5.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9560 0.4824 4.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6796 1.7463 5.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4744 1.9688 6.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7043 -0.1394 7.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4423 0.7239 8.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1523 -1.8954 6.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 -1.5024 8.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 1.7045 8.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2465 2.8375 6.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 1.7135 7.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9254 0.3571 4.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5612 2.8135 4.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 2.5105 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0954 2.5761 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 -0.1268 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 0.0818 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 4.4888 -4.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 4.8285 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 5.6600 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 4.1458 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 1.6085 -4.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 2.5887 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 0.5896 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0971 1.4433 -2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 1.3776 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7078 2.5412 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7187 -1.5909 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4821 -1.5141 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7087 -0.1283 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9939 -1.3456 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1297 -3.8347 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9577 -4.7590 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
45 19 1 0
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16 17 1 0
38 33 1 0
55 56 1 0
3 2 1 0
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49 8 1 0
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35 36 1 0
36 38 1 0
22 21 1 0
8 9 1 0
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26 27 2 0
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28 29 1 0
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24 25 1 1
42104 1 6
42 29 1 0
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43 40 1 0
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55 53 1 0
29 30 1 1
40 38 1 0
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33 31 1 0
31 30 1 0
52 6 1 0
36 37 2 0
19 18 1 0
31 32 1 0
18 15 1 0
40101 1 1
15 14 1 0
31 89 1 6
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33 93 1 1
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38 39 1 1
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54118 1 0
54119 1 0
54120 1 0
53117 1 6
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49113 1 1
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51115 1 0
51116 1 0
19 77 1 6
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41102 1 0
41103 1 0
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32 91 1 0
32 92 1 0
39 98 1 0
39 99 1 0
39100 1 0
M END
PDB for NP0040786 (tuberoside a2)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 -8.402 -6.346 -2.813 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.894 -5.635 -1.689 0.00 0.00 O+0 HETATM 3 C UNK 0 -7.785 -4.214 -1.935 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.308 -3.811 -1.976 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.688 -4.417 -3.124 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.185 -2.273 -2.030 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.800 -1.944 -1.912 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.351 -0.905 -2.796 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.810 -0.895 -2.706 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.211 -2.177 -3.280 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.240 0.196 -3.430 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.651 1.450 -2.903 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.013 2.526 -3.590 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.587 2.494 -3.463 0.00 0.00 C+0 HETATM 15 C UNK 0 0.109 1.853 -4.691 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.463 2.281 -5.944 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.470 1.408 -6.437 0.00 0.00 C+0 HETATM 18 C UNK 0 1.587 2.274 -4.770 0.00 0.00 C+0 HETATM 19 C UNK 0 2.120 2.786 -3.439 0.00 0.00 C+0 HETATM 20 O UNK 0 2.104 1.704 -2.508 0.00 0.00 O+0 HETATM 21 C UNK 0 2.905 1.918 -1.340 0.00 0.00 C+0 HETATM 22 C UNK 0 2.093 2.613 -0.245 0.00 0.00 C+0 HETATM 23 C UNK 0 2.890 2.722 1.054 0.00 0.00 C+0 HETATM 24 C UNK 0 3.433 1.370 1.604 0.00 0.00 C+0 HETATM 25 C UNK 0 2.245 0.524 2.123 0.00 0.00 C+0 HETATM 26 C UNK 0 4.088 0.576 0.474 0.00 0.00 C+0 HETATM 27 C UNK 0 5.224 -0.123 0.646 0.00 0.00 C+0 HETATM 28 C UNK 0 5.990 -0.221 1.932 0.00 0.00 C+0 HETATM 29 C UNK 0 5.427 0.588 3.105 0.00 0.00 C+0 HETATM 30 O UNK 0 6.526 1.184 3.820 0.00 0.00 O+0 HETATM 31 C UNK 0 6.976 0.423 4.942 0.00 0.00 C+0 HETATM 32 C UNK 0 8.480 0.692 5.027 0.00 0.00 C+0 HETATM 33 C UNK 0 6.222 0.908 6.213 0.00 0.00 C+0 HETATM 34 C UNK 0 6.645 0.124 7.468 0.00 0.00 C+0 HETATM 35 C UNK 0 5.764 -1.115 7.472 0.00 0.00 C+0 HETATM 36 C UNK 0 4.478 -0.581 6.903 0.00 0.00 C+0 HETATM 37 O UNK 0 3.406 -1.165 7.020 0.00 0.00 O+0 HETATM 38 C UNK 0 4.657 0.771 6.213 0.00 0.00 C+0 HETATM 39 C UNK 0 4.005 1.816 7.139 0.00 0.00 C+0 HETATM 40 C UNK 0 3.949 0.732 4.847 0.00 0.00 C+0 HETATM 41 C UNK 0 3.917 2.069 4.085 0.00 0.00 C+0 HETATM 42 C UNK 0 4.492 1.727 2.709 0.00 0.00 C+0 HETATM 43 O UNK 0 4.633 -0.202 3.990 0.00 0.00 O+0 HETATM 44 C UNK 0 3.361 0.537 -0.854 0.00 0.00 C+0 HETATM 45 O UNK 0 1.383 3.910 -2.968 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.020 3.913 -3.282 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.726 4.678 -2.166 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.149 1.607 -3.100 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.922 0.483 -2.413 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.300 0.550 -2.827 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.051 1.535 -2.128 0.00 0.00 C+0 HETATM 52 O UNK 0 -6.875 -1.678 -0.929 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.276 -1.966 -0.936 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.910 -1.200 0.220 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.508 -3.477 -0.801 0.00 0.00 C+0 HETATM 56 O UNK 0 -9.904 -3.787 -0.853 0.00 0.00 O+0 HETATM 57 H UNK 0 -7.757 -6.208 -3.685 0.00 0.00 H+0 HETATM 58 H UNK 0 -9.421 -6.017 -3.040 0.00 0.00 H+0 HETATM 59 H UNK 0 -8.428 -7.410 -2.562 0.00 0.00 H+0 HETATM 60 H UNK 0 -8.268 -3.976 -2.893 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.782 -4.197 -1.093 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.647 -5.370 -2.925 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.592 -1.915 -2.984 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.652 -1.152 -3.823 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.496 -0.829 -1.656 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.556 -3.064 -2.742 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.117 -2.143 -3.224 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.466 -2.287 -4.340 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.401 1.516 -1.836 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.317 1.918 -2.568 0.00 0.00 H+0 HETATM 71 H UNK 0 0.052 0.761 -4.616 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.752 1.750 -7.437 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.362 1.434 -5.812 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.092 0.384 -6.521 0.00 0.00 H+0 HETATM 75 H UNK 0 2.177 1.413 -5.110 0.00 0.00 H+0 HETATM 76 H UNK 0 1.713 3.060 -5.527 0.00 0.00 H+0 HETATM 77 H UNK 0 3.157 3.110 -3.590 0.00 0.00 H+0 HETATM 78 H UNK 0 3.794 2.513 -1.589 0.00 0.00 H+0 HETATM 79 H UNK 0 1.145 2.086 -0.083 0.00 0.00 H+0 HETATM 80 H UNK 0 1.814 3.623 -0.563 0.00 0.00 H+0 HETATM 81 H UNK 0 3.728 3.407 0.862 0.00 0.00 H+0 HETATM 82 H UNK 0 2.266 3.213 1.811 0.00 0.00 H+0 HETATM 83 H UNK 0 1.525 0.295 1.329 0.00 0.00 H+0 HETATM 84 H UNK 0 1.681 1.044 2.902 0.00 0.00 H+0 HETATM 85 H UNK 0 2.575 -0.440 2.523 0.00 0.00 H+0 HETATM 86 H UNK 0 5.635 -0.696 -0.183 0.00 0.00 H+0 HETATM 87 H UNK 0 6.056 -1.279 2.213 0.00 0.00 H+0 HETATM 88 H UNK 0 7.014 0.109 1.716 0.00 0.00 H+0 HETATM 89 H UNK 0 6.845 -0.653 4.770 0.00 0.00 H+0 HETATM 90 H UNK 0 8.972 0.074 5.781 0.00 0.00 H+0 HETATM 91 H UNK 0 8.956 0.482 4.062 0.00 0.00 H+0 HETATM 92 H UNK 0 8.680 1.746 5.250 0.00 0.00 H+0 HETATM 93 H UNK 0 6.474 1.969 6.345 0.00 0.00 H+0 HETATM 94 H UNK 0 7.704 -0.139 7.504 0.00 0.00 H+0 HETATM 95 H UNK 0 6.442 0.724 8.363 0.00 0.00 H+0 HETATM 96 H UNK 0 6.152 -1.895 6.812 0.00 0.00 H+0 HETATM 97 H UNK 0 5.618 -1.502 8.483 0.00 0.00 H+0 HETATM 98 H UNK 0 4.330 1.704 8.180 0.00 0.00 H+0 HETATM 99 H UNK 0 4.247 2.837 6.828 0.00 0.00 H+0 HETATM 100 H UNK 0 2.913 1.714 7.138 0.00 0.00 H+0 HETATM 101 H UNK 0 2.925 0.357 4.965 0.00 0.00 H+0 HETATM 102 H UNK 0 4.561 2.813 4.569 0.00 0.00 H+0 HETATM 103 H UNK 0 2.917 2.510 4.059 0.00 0.00 H+0 HETATM 104 H UNK 0 5.095 2.576 2.356 0.00 0.00 H+0 HETATM 105 H UNK 0 2.490 -0.127 -0.767 0.00 0.00 H+0 HETATM 106 H UNK 0 3.985 0.082 -1.635 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.153 4.489 -4.206 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.787 4.829 -2.385 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.261 5.660 -2.022 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.639 4.146 -1.212 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.388 1.609 -4.173 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.473 2.589 -2.735 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.869 0.590 -1.321 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.097 1.443 -2.432 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.989 1.378 -1.048 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.708 2.541 -2.384 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.719 -1.591 -1.868 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.482 -1.514 1.179 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.709 -0.128 0.124 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.994 -1.346 0.255 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.130 -3.835 0.166 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.958 -4.759 -0.776 0.00 0.00 H+0 CONECT 1 2 57 58 59 CONECT 2 3 1 CONECT 3 2 4 55 60 CONECT 4 5 6 3 61 CONECT 5 4 62 CONECT 6 4 52 7 63 CONECT 7 8 6 CONECT 8 49 9 7 64 CONECT 9 8 11 10 65 CONECT 10 9 66 67 68 CONECT 11 9 12 CONECT 12 48 11 13 69 CONECT 13 14 12 CONECT 14 13 15 46 70 CONECT 15 18 14 16 71 CONECT 16 17 15 CONECT 17 16 72 73 74 CONECT 18 19 15 75 76 CONECT 19 45 18 20 77 CONECT 20 21 19 CONECT 21 22 44 20 78 CONECT 22 21 23 79 80 CONECT 23 22 24 81 82 CONECT 24 23 26 42 25 CONECT 25 24 83 84 85 CONECT 26 44 24 27 CONECT 27 26 28 86 CONECT 28 27 29 87 88 CONECT 29 28 42 43 30 CONECT 30 29 31 CONECT 31 33 30 32 89 CONECT 32 31 90 91 92 CONECT 33 38 34 31 93 CONECT 34 33 35 94 95 CONECT 35 34 36 96 97 CONECT 36 35 38 37 CONECT 37 36 CONECT 38 33 36 40 39 CONECT 39 38 98 99 100 CONECT 40 43 41 38 101 CONECT 41 40 42 102 103 CONECT 42 24 104 29 41 CONECT 43 29 40 CONECT 44 21 26 105 106 CONECT 45 19 46 CONECT 46 14 45 47 107 CONECT 47 46 108 109 110 CONECT 48 12 49 111 112 CONECT 49 48 8 50 113 CONECT 50 49 51 CONECT 51 50 114 115 116 CONECT 52 53 6 CONECT 53 55 52 54 117 CONECT 54 53 118 119 120 CONECT 55 56 3 53 121 CONECT 56 55 122 CONECT 57 1 CONECT 58 1 CONECT 59 1 CONECT 60 3 CONECT 61 4 CONECT 62 5 CONECT 63 6 CONECT 64 8 CONECT 65 9 CONECT 66 10 CONECT 67 10 CONECT 68 10 CONECT 69 12 CONECT 70 14 CONECT 71 15 CONECT 72 17 CONECT 73 17 CONECT 74 17 CONECT 75 18 CONECT 76 18 CONECT 77 19 CONECT 78 21 CONECT 79 22 CONECT 80 22 CONECT 81 23 CONECT 82 23 CONECT 83 25 CONECT 84 25 CONECT 85 25 CONECT 86 27 CONECT 87 28 CONECT 88 28 CONECT 89 31 CONECT 90 32 CONECT 91 32 CONECT 92 32 CONECT 93 33 CONECT 94 34 CONECT 95 34 CONECT 96 35 CONECT 97 35 CONECT 98 39 CONECT 99 39 CONECT 100 39 CONECT 101 40 CONECT 102 41 CONECT 103 41 CONECT 104 42 CONECT 105 44 CONECT 106 44 CONECT 107 46 CONECT 108 47 CONECT 109 47 CONECT 110 47 CONECT 111 48 CONECT 112 48 CONECT 113 49 CONECT 114 51 CONECT 115 51 CONECT 116 51 CONECT 117 53 CONECT 118 54 CONECT 119 54 CONECT 120 54 CONECT 121 55 CONECT 122 56 MASTER 0 0 0 0 0 0 0 0 122 0 258 0 END SMILES for NP0040786 (tuberoside a2)[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]3([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@]4([H])C([H])([H])C5=C([H])C([H])([H])[C@]67O[C@]([H])(C([H])([H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]4(C(=O)C([H])([H])C([H])([H])[C@@]4([H])[C@@]([H])(O7)C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H] INCHI for NP0040786 (tuberoside a2)InChI=1S/C42H66O14/c1-20-26-10-11-30(43)41(26,6)31-19-29-40(5)14-13-25(16-24(40)12-15-42(29,55-20)56-31)52-32-17-27(46-7)36(22(3)49-32)53-33-18-28(47-8)37(23(4)50-33)54-39-35(45)38(48-9)34(44)21(2)51-39/h12,20-23,25-29,31-39,44-45H,10-11,13-19H2,1-9H3/t20-,21+,22+,23+,25-,26-,27-,28+,29+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42-/m0/s1 3D Structure for NP0040786 (tuberoside a2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H66O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 794.9760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 794.44526 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,6S,9R,10R,12R,13S,17R,18S)-6-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0^{1,10}.0^{4,9}.0^{13,17}]icos-3-en-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,6S,9R,10R,12R,13S,17R,18S)-6-{[(2R,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0^{1,10}.0^{4,9}.0^{13,17}]icos-3-en-14-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]3([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@]4([H])C([H])([H])C5=C([H])C([H])([H])[C@]67O[C@]([H])(C([H])([H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]4(C(=O)C([H])([H])C([H])([H])[C@@]4([H])[C@@]([H])(O7)C([H])([H])[H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H66O14/c1-20-26-10-11-30(43)41(26,6)31-19-29-40(5)14-13-25(16-24(40)12-15-42(29,55-20)56-31)52-32-17-27(46-7)36(22(3)49-32)53-33-18-28(47-8)37(23(4)50-33)54-39-35(45)38(48-9)34(44)21(2)51-39/h12,20-23,25-29,31-39,44-45H,10-11,13-19H2,1-9H3/t20-,21+,22+,23+,25-,26-,27-,28+,29+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JKPWARCPQNJHIS-BJFGLOSESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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