Showing NP-Card for 3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+ (NP0040893)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:56:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040893 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+ is found in Dioscorea panthaica. 3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+ was first documented in 2011 (Zhao, X. L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+)
Mrv1652306212100563D
159167 0 0 0 0 999 V2000
0.4284 7.1854 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 5.8662 0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 5.3367 1.1966 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1009 6.3794 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 4.2416 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 4.3785 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 3.3978 -2.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2640 2.6365 -2.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2018 3.5753 -3.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 1.7130 -3.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6400 0.7196 -3.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 0.0910 -4.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6765 -0.5465 -5.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -1.1781 -6.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+)
RDKit 3D
159167 0 0 0 0 0 0 0 0999 V2000
0.4284 7.1854 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 5.8662 0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 5.3367 1.1966 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1009 6.3794 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 4.2416 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 4.3785 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 3.3978 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 2.6365 -2.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2018 3.5753 -3.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 1.7130 -3.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 0.7196 -3.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 0.0910 -4.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6765 -0.5465 -5.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -1.1781 -6.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4601 -1.7962 -7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -2.7012 -6.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 -2.2365 -5.7982 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.2523 -1.6314 -4.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3556 -0.9511 -3.6434 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1734 -0.3576 -2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 3.0709 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 3.3635 2.1233 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5031 2.1994 3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 2.8252 4.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6344 1.8749 4.8606 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2854 0.5023 5.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1869 -6.7261 -5.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2559 -7.3208 -6.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 -5.2575 -5.2564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5101 -5.2265 -5.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 -4.5455 -3.9005 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4212 -3.1355 -4.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 -3.1561 0.0993 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0246 -2.0045 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 -2.2484 -0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7285 -2.4405 1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 -2.8044 1.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2765 -4.3164 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -2.0406 0.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3034 -1.7735 1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 -0.7271 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3040 0.0973 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1062 -1.0204 -0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3920 -1.2960 -2.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 -0.3703 2.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 0.4520 4.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 0.5633 4.8292 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8386 0.7188 6.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 1.8122 4.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8205 2.0020 2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 3.3549 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 3.9460 3.2674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2676 4.9930 4.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 4.5652 2.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8007 7.3311 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 7.9128 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 7.3589 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 7.1152 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0944 5.9165 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 6.9391 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 5.3206 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1768 2.6872 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 3.9571 -2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 2.0178 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 4.1753 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 3.0049 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 4.2577 -4.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 1.2037 -4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 2.2992 -4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 0.8677 -4.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0303 -0.4104 -6.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 -2.3361 -8.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 -1.0155 -7.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -2.2207 -5.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 -3.0938 -5.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -3.3200 -6.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 -0.9216 -5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 -2.2648 -3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7395 -1.7092 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 -0.0295 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 3.5759 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 1.4364 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 1.7297 3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 3.2892 4.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 2.3643 5.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 0.4175 4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 0.4306 6.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 -1.6172 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 -2.7606 3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 -2.2286 4.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -1.2222 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 -1.6161 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 -5.0777 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 -5.2361 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 -6.6161 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 -4.4723 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 -5.9717 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2252 -6.0177 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -3.2171 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -4.2645 -3.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -6.3565 -4.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 -8.8221 -5.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 -8.8372 -3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 -8.1541 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -7.2557 -4.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5645 -7.0329 -6.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 -4.7542 -5.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 -4.2981 -6.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 -4.9028 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -2.7232 -3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 -3.8203 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 -3.1409 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 -2.5358 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -4.6725 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2994 -4.6190 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 -4.8269 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -2.6292 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 -1.1241 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 -0.1792 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 1.0199 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4632 -0.1325 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -0.4891 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -0.7408 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 0.2837 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 1.4508 4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 -0.0273 4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 1.6069 6.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8992 0.8170 6.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 -0.1496 6.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 2.6823 4.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 1.1868 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 1.9605 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 4.0753 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1117 3.2184 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 5.7669 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 5.4892 4.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 4.5552 4.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 5.1645 3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
50 51 1 0
66 67 1 0
32 31 1 0
31 30 1 0
68 67 1 0
68 30 1 0
52 53 1 0
48 49 1 0
62 63 1 0
45 46 1 0
68 70 1 0
30 29 2 0
29 28 1 0
28 27 1 0
70 27 1 0
46 47 1 0
56 55 1 0
64 62 1 0
70 71 1 0
27 26 1 0
73 72 1 0
72 71 1 0
62 60 1 0
68 69 1 1
60 58 1 0
58 57 1 0
57 56 1 0
56 64 1 0
58 59 1 0
60 61 1 0
34 54 1 0
54 41 1 0
41 39 1 0
39 36 1 0
36 35 1 0
35 34 1 0
41 42 1 0
54 55 1 0
39 40 1 0
43 52 1 0
36 37 1 0
12 21 1 0
37 38 1 0
32 33 1 0
21 19 1 0
73 74 1 1
73 26 1 0
19 17 1 0
17 14 1 0
14 13 1 0
26 25 1 0
25 24 1 0
75 73 1 0
75 24 1 0
13 12 1 0
19 20 1 0
21 22 1 0
17 18 1 0
24 23 1 0
23 5 1 0
5 3 1 0
3 75 1 0
52 50 1 0
3 4 1 0
14 15 1 0
3 2 1 6
50 48 1 0
5 6 2 0
15 16 1 0
6 7 1 0
48 45 1 0
7 8 1 0
66 32 1 0
8 10 1 0
10 11 1 0
45 44 1 0
8 9 1 0
44 43 1 0
2 1 1 0
64 65 1 0
43 42 1 0
12 11 1 0
34 33 1 0
65143 1 0
64142 1 6
58134 1 1
59135 1 0
59136 1 0
59137 1 0
56133 1 6
60138 1 6
61139 1 0
62140 1 1
63141 1 0
49127 1 0
51129 1 0
43121 1 6
48126 1 1
50128 1 6
52130 1 1
53131 1 0
45122 1 6
46123 1 0
46124 1 0
47125 1 0
18 97 1 0
20 99 1 0
12 91 1 6
17 96 1 1
19 98 1 6
21100 1 1
22101 1 0
14 92 1 6
15 93 1 0
15 94 1 0
16 95 1 0
40119 1 0
66144 1 0
66145 1 0
32112 1 6
31110 1 0
31111 1 0
67146 1 0
67147 1 0
29109 1 0
28107 1 0
28108 1 0
70151 1 1
27106 1 1
72154 1 0
72155 1 0
71152 1 0
71153 1 0
69148 1 0
69149 1 0
69150 1 0
34113 1 6
39118 1 1
41120 1 6
54132 1 1
36114 1 6
37115 1 0
37116 1 0
38117 1 0
74156 1 0
74157 1 0
74158 1 0
26105 1 1
25103 1 0
25104 1 0
75159 1 1
24102 1 6
4 79 1 0
4 80 1 0
4 81 1 0
6 82 1 0
7 83 1 0
7 84 1 0
8 85 1 1
10 89 1 0
10 90 1 0
9 86 1 0
9 87 1 0
9 88 1 0
1 76 1 0
1 77 1 0
1 78 1 0
M END
3D SDF for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+)
Mrv1652306212100563D
159167 0 0 0 0 999 V2000
0.4284 7.1854 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 5.8662 0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 5.3367 1.1966 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1009 6.3794 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 4.2416 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 4.3785 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 3.3978 -2.2122 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2640 2.6365 -2.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2018 3.5753 -3.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 1.7130 -3.9608 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6400 0.7196 -3.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 0.0910 -4.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6765 -0.5465 -5.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -1.1781 -6.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4601 -1.7962 -7.3660 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5806 -2.7012 -6.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 -2.2365 -5.7982 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2900 -2.7283 -6.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 -1.6314 -4.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0266 -2.6696 -4.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 -0.9511 -3.6434 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1734 -0.3576 -2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 3.0709 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 3.3635 2.1233 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5031 2.1994 3.0059 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5802 2.8252 4.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6344 1.8749 4.8606 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2854 0.5023 5.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5082 -0.7039 4.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 -0.6965 4.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 -1.9014 4.0942 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2458 -1.5344 2.7719 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9146 -2.6949 2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 -2.6528 0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2923 -3.3595 0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 -4.7678 0.2833 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9549 -5.5435 1.5953 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6590 -5.3576 2.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1209 -5.1048 -0.8072 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8509 -5.5142 -1.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2247 -3.9055 -1.1815 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0006 -4.3125 -1.8359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1412 -4.8030 -3.1712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4448 -6.1992 -3.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 -6.8353 -4.3805 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9017 -8.3063 -4.1640 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1200 -8.3966 -3.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 -6.7261 -5.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2559 -7.3208 -6.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 -5.2575 -5.2564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5101 -5.2265 -5.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 -4.5455 -3.9005 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4212 -3.1355 -4.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 -3.1561 0.0993 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0246 -2.0045 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 -2.2484 -0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7285 -2.4405 1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 -2.8044 1.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2765 -4.3164 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -2.0406 0.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3034 -1.7735 1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 -0.7271 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3040 0.0973 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1062 -1.0204 -0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3920 -1.2960 -2.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 -0.3703 2.9336 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0626 0.4520 4.2186 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6302 0.5633 4.8292 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8386 0.7188 6.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 1.8122 4.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8205 2.0020 2.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2362 3.3549 2.3531 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8688 3.9460 3.2674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2676 4.9930 4.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 4.5652 2.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8007 7.3311 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 7.9128 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 7.3589 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 7.1152 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0944 5.9165 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 6.9391 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 5.3206 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1768 2.6872 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 3.9571 -2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 2.0178 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 4.1753 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 3.0049 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 4.2577 -4.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 1.2037 -4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 2.2992 -4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 0.8677 -4.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0303 -0.4104 -6.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 -2.3361 -8.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 -1.0155 -7.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -2.2207 -5.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 -3.0938 -5.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -3.3200 -6.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 -0.9216 -5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 -2.2648 -3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7395 -1.7092 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 -0.0295 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 3.5759 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 1.4364 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 1.7297 3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 3.2892 4.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 2.3643 5.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 0.4175 4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 0.4306 6.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 -1.6172 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 -2.7606 3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 -2.2286 4.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -1.2222 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 -1.6161 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 -5.0777 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 -5.2361 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 -6.6161 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 -4.4723 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 -5.9717 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2252 -6.0177 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7432 -3.2171 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9493 -4.2645 -3.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 -6.3565 -4.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0493 -8.8221 -5.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 -8.8372 -3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 -8.1541 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5970 -7.2557 -4.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5645 -7.0329 -6.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 -4.7542 -5.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 -4.2981 -6.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 -4.9028 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -2.7232 -3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 -3.8203 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 -3.1409 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 -2.5358 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -4.6725 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2994 -4.6190 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 -4.8269 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -2.6292 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 -1.1241 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 -0.1792 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 1.0199 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4632 -0.1325 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -0.4891 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -0.7408 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 0.2837 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 1.4508 4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 -0.0273 4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 1.6069 6.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8992 0.8170 6.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 -0.1496 6.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 2.6823 4.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 1.1868 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 1.9605 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 4.0753 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1117 3.2184 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 5.7669 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 5.4892 4.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 4.5552 4.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 5.1645 3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 30 1 0 0 0 0
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52 53 1 0 0 0 0
48 49 1 0 0 0 0
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73 74 1 1 0 0 0
73 26 1 0 0 0 0
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17 14 1 0 0 0 0
14 13 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
75 73 1 0 0 0 0
75 24 1 0 0 0 0
13 12 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
17 18 1 0 0 0 0
24 23 1 0 0 0 0
23 5 1 0 0 0 0
5 3 1 0 0 0 0
3 75 1 0 0 0 0
52 50 1 0 0 0 0
3 4 1 0 0 0 0
14 15 1 0 0 0 0
3 2 1 6 0 0 0
50 48 1 0 0 0 0
5 6 2 0 0 0 0
15 16 1 0 0 0 0
6 7 1 0 0 0 0
48 45 1 0 0 0 0
7 8 1 0 0 0 0
66 32 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
45 44 1 0 0 0 0
8 9 1 0 0 0 0
44 43 1 0 0 0 0
2 1 1 0 0 0 0
64 65 1 0 0 0 0
43 42 1 0 0 0 0
12 11 1 0 0 0 0
34 33 1 0 0 0 0
65143 1 0 0 0 0
64142 1 6 0 0 0
58134 1 1 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
59137 1 0 0 0 0
56133 1 6 0 0 0
60138 1 6 0 0 0
61139 1 0 0 0 0
62140 1 1 0 0 0
63141 1 0 0 0 0
49127 1 0 0 0 0
51129 1 0 0 0 0
43121 1 6 0 0 0
48126 1 1 0 0 0
50128 1 6 0 0 0
52130 1 1 0 0 0
53131 1 0 0 0 0
45122 1 6 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 0 0 0 0
18 97 1 0 0 0 0
20 99 1 0 0 0 0
12 91 1 6 0 0 0
17 96 1 1 0 0 0
19 98 1 6 0 0 0
21100 1 1 0 0 0
22101 1 0 0 0 0
14 92 1 6 0 0 0
15 93 1 0 0 0 0
15 94 1 0 0 0 0
16 95 1 0 0 0 0
40119 1 0 0 0 0
66144 1 0 0 0 0
66145 1 0 0 0 0
32112 1 6 0 0 0
31110 1 0 0 0 0
31111 1 0 0 0 0
67146 1 0 0 0 0
67147 1 0 0 0 0
29109 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
70151 1 1 0 0 0
27106 1 1 0 0 0
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72155 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
69148 1 0 0 0 0
69149 1 0 0 0 0
69150 1 0 0 0 0
34113 1 6 0 0 0
39118 1 1 0 0 0
41120 1 6 0 0 0
54132 1 1 0 0 0
36114 1 6 0 0 0
37115 1 0 0 0 0
37116 1 0 0 0 0
38117 1 0 0 0 0
74156 1 0 0 0 0
74157 1 0 0 0 0
74158 1 0 0 0 0
26105 1 1 0 0 0
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25104 1 0 0 0 0
75159 1 1 0 0 0
24102 1 6 0 0 0
4 79 1 0 0 0 0
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6 82 1 0 0 0 0
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1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040893
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C2/O[C@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@@]2(OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H84O23/c1-21(20-67-46-40(63)38(61)34(57)29(17-53)71-46)7-10-32-52(5,66-6)45-28(70-32)16-27-25-9-8-23-15-24(11-13-50(23,3)26(25)12-14-51(27,45)4)69-49-44(75-47-41(64)37(60)33(56)22(2)68-47)43(36(59)31(19-55)73-49)74-48-42(65)39(62)35(58)30(18-54)72-48/h8,10,21-22,24-31,33-49,53-65H,7,9,11-20H2,1-6H3/b32-10-/t21-,22+,24+,25-,26-,27-,28-,29-,30-,31-,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1
> <INCHI_KEY>
LYOJOAPSSJVFBQ-ALLPKIBZSA-N
> <FORMULA>
C52H84O23
> <MOLECULAR_WEIGHT>
1077.221
> <EXACT_MASS>
1076.540338965
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
112.19044894907724
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2R,4R,6Z,7S,8S,9S,12R,13R,16S)-16-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-ylidene]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.14
> <JCHEM_LOGP>
-2.5449676309999973
> <ALOGPS_LOGS>
-3.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.194459409091632
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755921333294427
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752817795
> <JCHEM_POLAR_SURFACE_AREA>
355.29
> <JCHEM_REFRACTIVITY>
257.9265000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2R,4R,6Z,7S,8S,9S,12R,13R,16S)-16-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-ylidene]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+)
RDKit 3D
159167 0 0 0 0 0 0 0 0999 V2000
0.4284 7.1854 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 5.8662 0.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 5.3367 1.1966 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1009 6.3794 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2461 4.2416 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 4.3785 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 3.3978 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2640 2.6365 -2.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2018 3.5753 -3.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 1.7130 -3.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 0.7196 -3.3821 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4786 0.0910 -4.3634 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6765 -0.5465 -5.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4576 -1.1781 -6.3795 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4601 -1.7962 -7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -2.7012 -6.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 -2.2365 -5.7982 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2900 -2.7283 -6.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 -1.6314 -4.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0266 -2.6696 -4.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 -0.9511 -3.6434 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1734 -0.3576 -2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7475 3.0709 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 3.3635 2.1233 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5031 2.1994 3.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5802 2.8252 4.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6344 1.8749 4.8606 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2854 0.5023 5.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -0.7039 4.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 -0.6965 4.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 -1.9014 4.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.5344 2.7719 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9146 -2.6949 2.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 -2.6528 0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2923 -3.3595 0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 -4.7678 0.2833 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9549 -5.5435 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1200 -8.3966 -3.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1869 -6.7261 -5.1119 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2559 -7.3208 -6.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 -5.2575 -5.2564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5101 -5.2265 -5.8576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 -4.5455 -3.9005 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4212 -3.1355 -4.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8339 -3.1561 0.0993 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0246 -2.0045 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 -2.2484 -0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7285 -2.4405 1.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 -2.8044 1.4765 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2765 -4.3164 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 -2.0406 0.5308 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3034 -1.7735 1.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 -0.7271 0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3040 0.0973 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1062 -1.0204 -0.6578 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3920 -1.2960 -2.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 -0.3703 2.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 0.4520 4.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 0.5633 4.8292 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8386 0.7188 6.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 1.8122 4.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8205 2.0020 2.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 3.3549 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 3.9460 3.2674 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2676 4.9930 4.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0897 4.5652 2.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8007 7.3311 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 7.9128 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6512 7.3589 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 7.1152 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0944 5.9165 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0143 6.9391 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 5.3206 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1768 2.6872 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9786 3.9571 -2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 2.0178 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 4.1753 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 3.0049 -3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 4.2577 -4.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 1.2037 -4.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 2.2992 -4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 0.8677 -4.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0303 -0.4104 -6.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 -2.3361 -8.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 -1.0155 -7.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 -2.2207 -5.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 -3.0938 -5.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -3.3200 -6.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9838 -0.9216 -5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 -2.2648 -3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7395 -1.7092 -3.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 -0.0295 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 3.5759 2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 1.4364 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 1.7297 3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2448 3.2892 4.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 2.3643 5.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 0.4175 4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 0.4306 6.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 -1.6172 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 -2.7606 3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 -2.2286 4.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 -1.2222 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 -1.6161 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 -5.0777 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6912 -5.2361 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 -6.6161 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6798 -4.4723 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 -5.9717 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2252 -6.0177 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1308 -8.8372 -3.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5970 -7.2557 -4.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5645 -7.0329 -6.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 -4.7542 -5.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 -4.2981 -6.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 -4.9028 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -2.7232 -3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 -3.8203 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 -3.1409 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 -2.5358 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -4.6725 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2994 -4.6190 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5872 -4.8269 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -2.6292 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 -1.1241 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 -0.1792 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 1.0199 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4632 -0.1325 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -0.4891 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -0.7408 2.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 0.2837 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 1.4508 4.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7203 -0.0273 4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4421 1.6069 6.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8992 0.8170 6.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 -0.1496 6.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3693 2.6823 4.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 1.1868 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8336 1.9605 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 4.0753 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1117 3.2184 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 5.7669 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 5.4892 4.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 4.5552 4.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 5.1645 3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
50 51 1 0
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9 87 1 0
9 88 1 0
1 76 1 0
1 77 1 0
1 78 1 0
M END
PDB for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+)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 0.428 7.185 1.442 0.00 0.00 C+0 HETATM 2 O UNK 0 0.665 5.866 0.978 0.00 0.00 O+0 HETATM 3 C UNK 0 1.969 5.337 1.197 0.00 0.00 C+0 HETATM 4 C UNK 0 3.101 6.379 1.060 0.00 0.00 C+0 HETATM 5 C UNK 0 2.246 4.242 0.178 0.00 0.00 C+0 HETATM 6 C UNK 0 2.058 4.378 -1.146 0.00 0.00 C+0 HETATM 7 C UNK 0 2.444 3.398 -2.212 0.00 0.00 C+0 HETATM 8 C UNK 0 1.264 2.636 -2.849 0.00 0.00 C+0 HETATM 9 C UNK 0 0.202 3.575 -3.426 0.00 0.00 C+0 HETATM 10 C UNK 0 1.789 1.713 -3.961 0.00 0.00 C+0 HETATM 11 O UNK 0 2.640 0.720 -3.382 0.00 0.00 O+0 HETATM 12 C UNK 0 3.479 0.091 -4.363 0.00 0.00 C+0 HETATM 13 O UNK 0 2.676 -0.547 -5.351 0.00 0.00 O+0 HETATM 14 C UNK 0 3.458 -1.178 -6.380 0.00 0.00 C+0 HETATM 15 C UNK 0 2.460 -1.796 -7.366 0.00 0.00 C+0 HETATM 16 O UNK 0 1.581 -2.701 -6.694 0.00 0.00 O+0 HETATM 17 C UNK 0 4.410 -2.236 -5.798 0.00 0.00 C+0 HETATM 18 O UNK 0 5.290 -2.728 -6.814 0.00 0.00 O+0 HETATM 19 C UNK 0 5.252 -1.631 -4.672 0.00 0.00 C+0 HETATM 20 O UNK 0 6.027 -2.670 -4.051 0.00 0.00 O+0 HETATM 21 C UNK 0 4.356 -0.951 -3.643 0.00 0.00 C+0 HETATM 22 O UNK 0 5.173 -0.358 -2.625 0.00 0.00 O+0 HETATM 23 O UNK 0 2.748 3.071 0.734 0.00 0.00 O+0 HETATM 24 C UNK 0 2.957 3.364 2.123 0.00 0.00 C+0 HETATM 25 C UNK 0 2.503 2.199 3.006 0.00 0.00 C+0 HETATM 26 C UNK 0 1.580 2.825 4.067 0.00 0.00 C+0 HETATM 27 C UNK 0 0.634 1.875 4.861 0.00 0.00 C+0 HETATM 28 C UNK 0 1.285 0.502 5.180 0.00 0.00 C+0 HETATM 29 C UNK 0 0.508 -0.704 4.758 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.823 -0.697 4.589 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.575 -1.901 4.094 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.246 -1.534 2.772 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.915 -2.695 2.256 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.102 -2.653 0.831 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.292 -3.360 0.494 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.162 -4.768 0.283 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.955 -5.543 1.595 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.659 -5.358 2.151 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.121 -5.105 -0.807 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.851 -5.514 -1.980 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.225 -3.906 -1.182 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.001 -4.313 -1.836 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.141 -4.803 -3.171 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.445 -6.199 -3.092 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.524 -6.835 -4.380 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.902 -8.306 -4.164 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.120 -8.397 -3.423 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.187 -6.726 -5.112 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.256 -7.321 -6.409 0.00 0.00 O+0 HETATM 50 C UNK 0 0.205 -5.258 -5.256 0.00 0.00 C+0 HETATM 51 O UNK 0 1.510 -5.226 -5.858 0.00 0.00 O+0 HETATM 52 C UNK 0 0.202 -4.545 -3.901 0.00 0.00 C+0 HETATM 53 O UNK 0 0.421 -3.135 -4.115 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.834 -3.156 0.099 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.025 -2.005 -0.214 0.00 0.00 O+0 HETATM 56 C UNK 0 0.377 -2.248 -0.074 0.00 0.00 C+0 HETATM 57 O UNK 0 0.729 -2.441 1.293 0.00 0.00 O+0 HETATM 58 C UNK 0 2.109 -2.804 1.476 0.00 0.00 C+0 HETATM 59 C UNK 0 2.276 -4.316 1.363 0.00 0.00 C+0 HETATM 60 C UNK 0 3.061 -2.041 0.531 0.00 0.00 C+0 HETATM 61 O UNK 0 4.303 -1.774 1.188 0.00 0.00 O+0 HETATM 62 C UNK 0 2.390 -0.727 0.129 0.00 0.00 C+0 HETATM 63 O UNK 0 3.304 0.097 -0.614 0.00 0.00 O+0 HETATM 64 C UNK 0 1.106 -1.020 -0.658 0.00 0.00 C+0 HETATM 65 O UNK 0 1.392 -1.296 -2.042 0.00 0.00 O+0 HETATM 66 C UNK 0 -3.232 -0.370 2.934 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.063 0.452 4.219 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.630 0.563 4.829 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.839 0.719 6.364 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.830 1.812 4.308 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.821 2.002 2.789 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.236 3.355 2.353 0.00 0.00 C+0 HETATM 73 C UNK 0 0.869 3.946 3.267 0.00 0.00 C+0 HETATM 74 C UNK 0 0.268 4.993 4.227 0.00 0.00 C+0 HETATM 75 C UNK 0 2.090 4.565 2.509 0.00 0.00 C+0 HETATM 76 H UNK 0 0.801 7.331 2.460 0.00 0.00 H+0 HETATM 77 H UNK 0 0.887 7.913 0.766 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.651 7.359 1.439 0.00 0.00 H+0 HETATM 79 H UNK 0 3.066 7.115 1.871 0.00 0.00 H+0 HETATM 80 H UNK 0 4.094 5.917 1.087 0.00 0.00 H+0 HETATM 81 H UNK 0 3.014 6.939 0.121 0.00 0.00 H+0 HETATM 82 H UNK 0 1.645 5.321 -1.503 0.00 0.00 H+0 HETATM 83 H UNK 0 3.177 2.687 -1.816 0.00 0.00 H+0 HETATM 84 H UNK 0 2.979 3.957 -2.992 0.00 0.00 H+0 HETATM 85 H UNK 0 0.799 2.018 -2.070 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.270 4.175 -2.641 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.594 3.005 -3.918 0.00 0.00 H+0 HETATM 88 H UNK 0 0.635 4.258 -4.165 0.00 0.00 H+0 HETATM 89 H UNK 0 0.954 1.204 -4.455 0.00 0.00 H+0 HETATM 90 H UNK 0 2.334 2.299 -4.711 0.00 0.00 H+0 HETATM 91 H UNK 0 4.107 0.868 -4.819 0.00 0.00 H+0 HETATM 92 H UNK 0 4.030 -0.410 -6.916 0.00 0.00 H+0 HETATM 93 H UNK 0 2.965 -2.336 -8.172 0.00 0.00 H+0 HETATM 94 H UNK 0 1.834 -1.016 -7.811 0.00 0.00 H+0 HETATM 95 H UNK 0 1.234 -2.221 -5.907 0.00 0.00 H+0 HETATM 96 H UNK 0 3.849 -3.094 -5.406 0.00 0.00 H+0 HETATM 97 H UNK 0 5.913 -3.320 -6.344 0.00 0.00 H+0 HETATM 98 H UNK 0 5.984 -0.922 -5.078 0.00 0.00 H+0 HETATM 99 H UNK 0 6.387 -2.265 -3.236 0.00 0.00 H+0 HETATM 100 H UNK 0 3.740 -1.709 -3.146 0.00 0.00 H+0 HETATM 101 H UNK 0 4.537 -0.030 -1.947 0.00 0.00 H+0 HETATM 102 H UNK 0 4.024 3.576 2.269 0.00 0.00 H+0 HETATM 103 H UNK 0 1.987 1.436 2.422 0.00 0.00 H+0 HETATM 104 H UNK 0 3.378 1.730 3.468 0.00 0.00 H+0 HETATM 105 H UNK 0 2.245 3.289 4.814 0.00 0.00 H+0 HETATM 106 H UNK 0 0.527 2.364 5.842 0.00 0.00 H+0 HETATM 107 H UNK 0 2.285 0.418 4.748 0.00 0.00 H+0 HETATM 108 H UNK 0 1.451 0.431 6.263 0.00 0.00 H+0 HETATM 109 H UNK 0 1.075 -1.617 4.589 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.910 -2.761 3.940 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.315 -2.229 4.835 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.459 -1.222 2.078 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.305 -1.616 0.537 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.151 -5.078 -0.077 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.691 -5.236 2.346 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.079 -6.616 1.415 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.680 -4.472 2.576 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.519 -5.972 -0.511 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.225 -6.018 -2.536 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.743 -3.217 -1.862 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.949 -4.264 -3.683 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.331 -6.356 -4.950 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.049 -8.822 -5.117 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.131 -8.837 -3.595 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.903 -8.154 -2.506 0.00 0.00 H+0 HETATM 126 H UNK 0 0.597 -7.256 -4.555 0.00 0.00 H+0 HETATM 127 H UNK 0 0.565 -7.033 -6.862 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.468 -4.754 -5.962 0.00 0.00 H+0 HETATM 129 H UNK 0 1.635 -4.298 -6.166 0.00 0.00 H+0 HETATM 130 H UNK 0 1.044 -4.903 -3.295 0.00 0.00 H+0 HETATM 131 H UNK 0 0.535 -2.723 -3.230 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.260 -3.820 0.756 0.00 0.00 H+0 HETATM 133 H UNK 0 0.646 -3.141 -0.647 0.00 0.00 H+0 HETATM 134 H UNK 0 2.348 -2.536 2.513 0.00 0.00 H+0 HETATM 135 H UNK 0 2.043 -4.673 0.355 0.00 0.00 H+0 HETATM 136 H UNK 0 3.299 -4.619 1.607 0.00 0.00 H+0 HETATM 137 H UNK 0 1.587 -4.827 2.044 0.00 0.00 H+0 HETATM 138 H UNK 0 3.299 -2.629 -0.363 0.00 0.00 H+0 HETATM 139 H UNK 0 4.763 -1.124 0.620 0.00 0.00 H+0 HETATM 140 H UNK 0 2.146 -0.179 1.044 0.00 0.00 H+0 HETATM 141 H UNK 0 3.003 1.020 -0.465 0.00 0.00 H+0 HETATM 142 H UNK 0 0.463 -0.133 -0.651 0.00 0.00 H+0 HETATM 143 H UNK 0 1.841 -0.489 -2.378 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.265 -0.741 2.895 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.144 0.284 2.059 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.494 1.451 4.074 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.720 -0.027 4.959 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.442 1.607 6.586 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.899 0.817 6.916 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.361 -0.150 6.785 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.369 2.682 4.706 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.265 1.187 2.311 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.834 1.960 2.383 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.061 4.075 2.274 0.00 0.00 H+0 HETATM 155 H UNK 0 0.112 3.218 1.326 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.280 5.767 3.684 0.00 0.00 H+0 HETATM 157 H UNK 0 1.047 5.489 4.816 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.433 4.555 4.942 0.00 0.00 H+0 HETATM 159 H UNK 0 2.652 5.165 3.240 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 3 1 CONECT 3 5 75 4 2 CONECT 4 3 79 80 81 CONECT 5 23 3 6 CONECT 6 5 7 82 CONECT 7 6 8 83 84 CONECT 8 7 10 9 85 CONECT 9 8 86 87 88 CONECT 10 8 11 89 90 CONECT 11 10 12 CONECT 12 21 13 11 91 CONECT 13 14 12 CONECT 14 17 13 15 92 CONECT 15 14 16 93 94 CONECT 16 15 95 CONECT 17 19 14 18 96 CONECT 18 17 97 CONECT 19 21 17 20 98 CONECT 20 19 99 CONECT 21 12 19 22 100 CONECT 22 21 101 CONECT 23 24 5 CONECT 24 25 75 23 102 CONECT 25 26 24 103 104 CONECT 26 27 73 25 105 CONECT 27 28 70 26 106 CONECT 28 29 27 107 108 CONECT 29 30 28 109 CONECT 30 31 68 29 CONECT 31 32 30 110 111 CONECT 32 31 33 66 112 CONECT 33 32 34 CONECT 34 54 35 33 113 CONECT 35 36 34 CONECT 36 39 35 37 114 CONECT 37 36 38 115 116 CONECT 38 37 117 CONECT 39 41 36 40 118 CONECT 40 39 119 CONECT 41 54 39 42 120 CONECT 42 41 43 CONECT 43 52 44 42 121 CONECT 44 45 43 CONECT 45 46 48 44 122 CONECT 46 45 47 123 124 CONECT 47 46 125 CONECT 48 49 50 45 126 CONECT 49 48 127 CONECT 50 51 52 48 128 CONECT 51 50 129 CONECT 52 53 43 50 130 CONECT 53 52 131 CONECT 54 34 41 55 132 CONECT 55 56 54 CONECT 56 55 57 64 133 CONECT 57 58 56 CONECT 58 60 57 59 134 CONECT 59 58 135 136 137 CONECT 60 62 58 61 138 CONECT 61 60 139 CONECT 62 63 64 60 140 CONECT 63 62 141 CONECT 64 62 56 65 142 CONECT 65 64 143 CONECT 66 67 32 144 145 CONECT 67 66 68 146 147 CONECT 68 67 30 70 69 CONECT 69 68 148 149 150 CONECT 70 68 27 71 151 CONECT 71 70 72 152 153 CONECT 72 73 71 154 155 CONECT 73 72 74 26 75 CONECT 74 73 156 157 158 CONECT 75 73 24 3 159 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 4 CONECT 80 4 CONECT 81 4 CONECT 82 6 CONECT 83 7 CONECT 84 7 CONECT 85 8 CONECT 86 9 CONECT 87 9 CONECT 88 9 CONECT 89 10 CONECT 90 10 CONECT 91 12 CONECT 92 14 CONECT 93 15 CONECT 94 15 CONECT 95 16 CONECT 96 17 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 21 CONECT 101 22 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 28 CONECT 108 28 CONECT 109 29 CONECT 110 31 CONECT 111 31 CONECT 112 32 CONECT 113 34 CONECT 114 36 CONECT 115 37 CONECT 116 37 CONECT 117 38 CONECT 118 39 CONECT 119 40 CONECT 120 41 CONECT 121 43 CONECT 122 45 CONECT 123 46 CONECT 124 46 CONECT 125 47 CONECT 126 48 CONECT 127 49 CONECT 128 50 CONECT 129 51 CONECT 130 52 CONECT 131 53 CONECT 132 54 CONECT 133 56 CONECT 134 58 CONECT 135 59 CONECT 136 59 CONECT 137 59 CONECT 138 60 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 64 CONECT 143 65 CONECT 144 66 CONECT 145 66 CONECT 146 67 CONECT 147 67 CONECT 148 69 CONECT 149 69 CONECT 150 69 CONECT 151 70 CONECT 152 71 CONECT 153 71 CONECT 154 72 CONECT 155 72 CONECT 156 74 CONECT 157 74 CONECT 158 74 CONECT 159 75 MASTER 0 0 0 0 0 0 0 0 159 0 334 0 END 3D PDB for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+)SMILES for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C2/O[C@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@@]2(OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+)InChI=1S/C52H84O23/c1-21(20-67-46-40(63)38(61)34(57)29(17-53)71-46)7-10-32-52(5,66-6)45-28(70-32)16-27-25-9-8-23-15-24(11-13-50(23,3)26(25)12-14-51(27,45)4)69-49-44(75-47-41(64)37(60)33(56)22(2)68-47)43(36(59)31(19-55)73-49)74-48-42(65)39(62)35(58)30(18-54)72-48/h8,10,21-22,24-31,33-49,53-65H,7,9,11-20H2,1-6H3/b32-10-/t21-,22+,24+,25-,26-,27-,28-,29-,30-,31-,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1 Structure for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+)
3D Structure for NP0040893 (3-O-[beta-D-glucopyranosyl-(1-3)-O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-g+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H84O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1077.2210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1076.54034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2R,4R,6Z,7S,8S,9S,12R,13R,16S)-16-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-ylidene]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2R,4R,6Z,7S,8S,9S,12R,13R,16S)-16-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-ylidene]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(\[H])=C2/O[C@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])=C6C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@@]2(OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H84O23/c1-21(20-67-46-40(63)38(61)34(57)29(17-53)71-46)7-10-32-52(5,66-6)45-28(70-32)16-27-25-9-8-23-15-24(11-13-50(23,3)26(25)12-14-51(27,45)4)69-49-44(75-47-41(64)37(60)33(56)22(2)68-47)43(36(59)31(19-55)73-49)74-48-42(65)39(62)35(58)30(18-54)72-48/h8,10,21-22,24-31,33-49,53-65H,7,9,11-20H2,1-6H3/b32-10-/t21-,22+,24+,25-,26-,27-,28-,29-,30-,31-,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LYOJOAPSSJVFBQ-ALLPKIBZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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