Showing NP-Card for solanigroside G (NP0032340)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:09:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032340 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | solanigroside G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | solanigroside G is found in Solanum nigrum. solanigroside G was first documented in 2006 (Zhou, X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032340 (solanigroside G)
Mrv1652306202101093D
155164 0 0 0 0 999 V2000
-7.0580 -6.1466 -7.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1483 -5.1604 -6.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1433 -4.0049 -6.1512 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8455 -2.8989 -5.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2058 -3.2930 -5.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4861 -4.4032 -5.9894 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6098 -5.2533 -5.3877 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9382 -4.4998 -5.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2348 -3.9590 -6.7945 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5057 -3.1164 -6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0377 -3.1580 -7.3075 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8453 -3.9417 -7.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 -2.7569 -4.0049 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5894 -1.4408 -3.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 -3.8527 -3.9979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7420 -3.6078 -3.1661 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0729 -3.2661 -1.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8215 -3.0578 -0.8547 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9026 -2.0061 -1.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7264 -1.6640 -0.5613 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1287 -0.5316 -1.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3162 -0.3427 -0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 0.4020 0.8394 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6778 1.7291 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 2.5114 1.7543 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0939 3.8610 1.3441 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3639 4.6476 2.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 2.6621 2.5293 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8009 3.3290 1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 4.6067 2.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8336 5.3209 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 4.7257 0.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7810 4.1198 -0.7849 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9310 2.9766 -0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7113 3.7300 1.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0926 3.5609 1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 4.2706 2.9937 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2541 3.2942 3.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5670 3.7853 5.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9936 3.7583 5.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4860 2.4616 5.6561 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9988 2.0236 7.0451 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9656 2.2981 8.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7085 2.7528 7.4347 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0030 2.0020 8.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8192 2.9326 6.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5816 3.5516 6.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 4.5558 3.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2002 5.8329 4.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 6.1032 4.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1031 6.8885 4.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 8.2769 3.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4112 8.5175 2.7997 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7433 8.1565 3.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 8.9882 5.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5498 9.0960 6.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 8.2200 6.1296 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1286 8.3963 5.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 6.7408 6.2488 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2427 6.6258 7.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 1.2533 2.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6226 1.3165 3.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4720 0.4152 1.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8796 -0.9172 1.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5762 -0.8508 -2.5697 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5884 -1.2342 -3.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4530 -2.4010 -2.9280 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5924 -3.6910 -2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -2.5835 -3.7972 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4874 -2.9253 -5.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7798 -3.0866 -6.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7448 -4.1483 -5.4923 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1366 -5.5471 -5.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8640 -6.8850 -7.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1154 -6.6988 -7.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1245 -5.6416 -8.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0002 -5.7017 -5.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0400 -3.6970 -7.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8551 -1.9552 -5.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3694 -5.5382 -4.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7390 -6.1731 -5.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8953 -3.6748 -4.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7426 -5.1684 -5.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3820 -4.8198 -7.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7293 -2.7607 -7.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4081 -2.2421 -6.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3626 -3.7035 -6.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2110 -2.8526 -8.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8829 -2.2409 -6.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7924 -2.9067 -3.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3507 -0.8336 -3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5069 -4.7468 -3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2276 -4.5770 -3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 -4.0690 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 -2.3555 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1287 -2.7320 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 -4.0091 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -1.0836 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 -2.5439 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1170 -1.3589 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4565 0.3963 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 -0.1184 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 2.0032 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 3.7082 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 4.4092 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 5.5026 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 3.2129 3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 5.1808 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 5.5662 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 4.8577 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 3.8181 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 3.1739 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 2.7342 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4944 3.0922 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2351 5.1824 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 4.8357 5.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5791 2.5020 5.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1539 1.7509 4.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8593 0.9366 7.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8247 1.9477 7.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9225 3.7281 7.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6337 1.9156 9.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5428 1.9554 5.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 3.0978 7.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 3.7908 4.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 5.1635 5.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 8.7045 3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 9.5804 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1193 7.9521 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7581 7.1742 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 10.0056 5.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 9.7718 5.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 8.6468 7.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1725 8.3310 4.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 6.1822 6.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 7.3417 6.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 0.7574 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 0.4104 3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2648 0.8111 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8647 -1.4149 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 -1.6463 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 0.0221 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2199 -0.3482 -3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 -1.4912 -4.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1545 -4.5769 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1855 -3.8903 -3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2662 -3.6233 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -1.6028 -3.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 -2.1277 -5.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8902 -3.8377 -5.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 -2.1075 -6.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 -3.3510 -7.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0033 -5.7676 -6.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 -5.6452 -5.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 -6.3301 -5.2531 H 0 0 0 0 0 0 0 0 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
37 38 1 0 0 0 0
9 10 1 0 0 0 0
48 49 1 0 0 0 0
39 46 1 0 0 0 0
33 34 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 2 1 0 0 0 0
72 15 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
42 41 1 0 0 0 0
13 4 1 0 0 0 0
3 72 1 0 0 0 0
15 13 1 0 0 0 0
65 21 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
65 66 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
67 66 1 0 0 0 0
67 19 1 0 0 0 0
46 47 1 0 0 0 0
30 48 1 0 0 0 0
23 63 1 0 0 0 0
67 69 1 0 0 0 0
19 18 1 0 0 0 0
18 17 1 0 0 0 0
17 16 1 0 0 0 0
69 16 1 0 0 0 0
63 61 1 0 0 0 0
61 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
69 70 1 0 0 0 0
16 15 1 0 0 0 0
72 71 1 0 0 0 0
71 70 1 0 0 0 0
24 23 1 0 0 0 0
2 1 1 0 0 0 0
19 98 1 6 0 0 0
28 29 1 0 0 0 0
72 73 1 1 0 0 0
61 62 1 0 0 0 0
67 68 1 1 0 0 0
21 22 1 0 0 0 0
39 38 1 0 0 0 0
63 64 1 0 0 0 0
48 37 1 0 0 0 0
26 27 1 0 0 0 0
37 35 1 0 0 0 0
35 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
35 36 1 0 0 0 0
50 59 1 0 0 0 0
59 57 1 0 0 0 0
57 55 1 0 0 0 0
55 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
6 7 1 0 0 0 0
53 54 1 0 0 0 0
7 8 1 0 0 0 0
13 14 1 0 0 0 0
6 12 1 6 0 0 0
32 33 1 0 0 0 0
30 29 1 0 0 0 0
23 22 1 0 0 0 0
25 26 1 0 0 0 0
6 5 1 0 0 0 0
52 53 1 0 0 0 0
50 49 1 0 0 0 0
39116 1 6 0 0 0
42119 1 6 0 0 0
43120 1 0 0 0 0
44121 1 1 0 0 0
45122 1 0 0 0 0
46123 1 6 0 0 0
47124 1 0 0 0 0
41117 1 0 0 0 0
41118 1 0 0 0 0
30108 1 1 0 0 0
35113 1 1 0 0 0
36114 1 0 0 0 0
37115 1 6 0 0 0
48125 1 1 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
32109 1 6 0 0 0
34112 1 0 0 0 0
23102 1 1 0 0 0
28107 1 1 0 0 0
61137 1 1 0 0 0
62138 1 0 0 0 0
63139 1 6 0 0 0
64140 1 0 0 0 0
26104 1 0 0 0 0
26105 1 0 0 0 0
25103 1 1 0 0 0
27106 1 0 0 0 0
9 84 1 6 0 0 0
8 82 1 0 0 0 0
8 83 1 0 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
10 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
2 77 1 1 0 0 0
3 78 1 6 0 0 0
4 79 1 6 0 0 0
15 92 1 1 0 0 0
13 90 1 1 0 0 0
65141 1 0 0 0 0
65142 1 0 0 0 0
21101 1 6 0 0 0
20 99 1 0 0 0 0
20100 1 0 0 0 0
66143 1 0 0 0 0
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17 95 1 0 0 0 0
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1 75 1 0 0 0 0
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50126 1 1 0 0 0
55131 1 6 0 0 0
56132 1 0 0 0 0
57133 1 1 0 0 0
58134 1 0 0 0 0
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60136 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
52127 1 6 0 0 0
54130 1 0 0 0 0
14 91 1 0 0 0 0
M END
3D MOL for NP0032340 (solanigroside G)
RDKit 3D
155164 0 0 0 0 0 0 0 0999 V2000
-7.0580 -6.1466 -7.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1483 -5.1604 -6.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1433 -4.0049 -6.1512 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8455 -2.8989 -5.3519 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2058 -3.2930 -5.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4861 -4.4032 -5.9894 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6098 -5.2533 -5.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9382 -4.4998 -5.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2348 -3.9590 -6.7945 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5057 -3.1164 -6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0377 -3.1580 -7.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8453 -3.9417 -7.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 -2.7569 -4.0049 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5894 -1.4408 -3.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 -3.8527 -3.9979 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7420 -3.6078 -3.1661 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0729 -3.2661 -1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8215 -3.0578 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9026 -2.0061 -1.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7264 -1.6640 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1287 -0.5316 -1.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3162 -0.3427 -0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 0.4020 0.8394 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6778 1.7291 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4987 2.5114 1.7543 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0939 3.8610 1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3639 4.6476 2.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 2.6621 2.5293 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8009 3.3290 1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 4.6067 2.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8336 5.3209 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 4.7257 0.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7810 4.1198 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 2.9766 -0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7113 3.7300 1.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0926 3.5609 1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 4.2706 2.9937 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2541 3.2942 3.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5670 3.7853 5.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9936 3.7583 5.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4860 2.4616 5.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9988 2.0236 7.0451 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9656 2.2981 8.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7085 2.7528 7.4347 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0030 2.0020 8.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8192 2.9326 6.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5816 3.5516 6.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 4.5558 3.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2002 5.8329 4.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 6.1032 4.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1031 6.8885 4.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 8.2769 3.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4112 8.5175 2.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7433 8.1565 3.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 8.9882 5.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5498 9.0960 6.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 8.2200 6.1296 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1286 8.3963 5.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 6.7408 6.2488 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2427 6.6258 7.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.4944 3.0922 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2351 5.1824 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 4.8357 5.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5791 2.5020 5.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1539 1.7509 4.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8593 0.9366 7.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8247 1.9477 7.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9225 3.7281 7.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6337 1.9156 9.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 91 1 0
M END
3D SDF for NP0032340 (solanigroside G)
Mrv1652306202101093D
155164 0 0 0 0 999 V2000
-7.0580 -6.1466 -7.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1433 -4.0049 -6.1512 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.4861 -4.4032 -5.9894 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6098 -5.2533 -5.3877 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9382 -4.4998 -5.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2348 -3.9590 -6.7945 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.5057 -3.1164 -6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0377 -3.1580 -7.3075 C 0 0 1 0 0 0 0 0 0 0 0 0
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-6.1153 -2.7569 -4.0049 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5894 -1.4408 -3.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 -3.8527 -3.9979 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1287 -0.5316 -1.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3162 -0.3427 -0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 0.4020 0.8394 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.8288 2.6621 2.5293 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2126 4.6067 2.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8336 5.3209 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 4.7257 0.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7810 4.1198 -0.7849 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9310 2.9766 -0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6231 4.2706 2.9937 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.5670 3.7853 5.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9936 3.7583 5.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4860 2.4616 5.6561 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9988 2.0236 7.0451 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9656 2.2981 8.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7085 2.7528 7.4347 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0030 2.0020 8.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8192 2.9326 6.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5816 3.5516 6.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 4.5558 3.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2002 5.8329 4.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 6.1032 4.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1031 6.8885 4.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 8.2769 3.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4112 8.5175 2.7997 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7433 8.1565 3.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 8.9882 5.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5498 9.0960 6.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 8.2200 6.1296 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3819 6.7408 6.2488 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2427 6.6258 7.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 1.2533 2.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6226 1.3165 3.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4720 0.4152 1.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8796 -0.9172 1.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2300 2.0032 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5814 4.4092 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6751 3.2129 3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8333 3.7908 4.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5058 5.1635 5.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7655 -6.3301 -5.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
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9 10 1 0 0 0 0
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33 34 1 0 0 0 0
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69 16 1 0 0 0 0
63 61 1 0 0 0 0
61 28 1 0 0 0 0
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25 24 1 0 0 0 0
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16 15 1 0 0 0 0
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71 70 1 0 0 0 0
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2 1 1 0 0 0 0
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28 29 1 0 0 0 0
72 73 1 1 0 0 0
61 62 1 0 0 0 0
67 68 1 1 0 0 0
21 22 1 0 0 0 0
39 38 1 0 0 0 0
63 64 1 0 0 0 0
48 37 1 0 0 0 0
26 27 1 0 0 0 0
37 35 1 0 0 0 0
35 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
35 36 1 0 0 0 0
50 59 1 0 0 0 0
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55 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
55 56 1 0 0 0 0
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59 60 1 0 0 0 0
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7 8 1 0 0 0 0
13 14 1 0 0 0 0
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30 29 1 0 0 0 0
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25 26 1 0 0 0 0
6 5 1 0 0 0 0
52 53 1 0 0 0 0
50 49 1 0 0 0 0
39116 1 6 0 0 0
42119 1 6 0 0 0
43120 1 0 0 0 0
44121 1 1 0 0 0
45122 1 0 0 0 0
46123 1 6 0 0 0
47124 1 0 0 0 0
41117 1 0 0 0 0
41118 1 0 0 0 0
30108 1 1 0 0 0
35113 1 1 0 0 0
36114 1 0 0 0 0
37115 1 6 0 0 0
48125 1 1 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
32109 1 6 0 0 0
34112 1 0 0 0 0
23102 1 1 0 0 0
28107 1 1 0 0 0
61137 1 1 0 0 0
62138 1 0 0 0 0
63139 1 6 0 0 0
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26104 1 0 0 0 0
26105 1 0 0 0 0
25103 1 1 0 0 0
27106 1 0 0 0 0
9 84 1 6 0 0 0
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11 88 1 0 0 0 0
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10 85 1 0 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
2 77 1 1 0 0 0
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15 92 1 1 0 0 0
13 90 1 1 0 0 0
65141 1 0 0 0 0
65142 1 0 0 0 0
21101 1 6 0 0 0
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20100 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
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69148 1 6 0 0 0
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71151 1 0 0 0 0
71152 1 0 0 0 0
70149 1 0 0 0 0
70150 1 0 0 0 0
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1 75 1 0 0 0 0
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73153 1 0 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
68145 1 0 0 0 0
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68147 1 0 0 0 0
50126 1 1 0 0 0
55131 1 6 0 0 0
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60136 1 0 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
52127 1 6 0 0 0
54130 1 0 0 0 0
14 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032340
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]6([H])[C@@]7([H])[C@@]([H])(O[H])[C@]8([H])O[C@@]9(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C9([H])[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]56[H])C4([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H82O23/c1-19-7-12-50(65-17-19)20(2)29-41(73-50)34(58)30-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(29,30)4)66-45-39(63)36(60)40(28(16-53)69-45)70-47-43(72-46-38(62)35(59)32(56)26(14-51)67-46)42(33(57)27(15-52)68-47)71-44-37(61)31(55)25(54)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1
> <INCHI_KEY>
HVSIYDVSJUTGKS-BTSUAXMKSA-N
> <FORMULA>
C50H82O23
> <MOLECULAR_WEIGHT>
1051.183
> <EXACT_MASS>
1050.5246889
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
110.41194237292271
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'R,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.72
> <JCHEM_LOGP>
-2.1170725823333303
> <ALOGPS_LOGS>
-2.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.193989303247063
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7554512571713
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352
> <JCHEM_POLAR_SURFACE_AREA>
355.29
> <JCHEM_REFRACTIVITY>
244.3911000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.35e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'R,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032340 (solanigroside G)
RDKit 3D
155164 0 0 0 0 0 0 0 0999 V2000
-7.0580 -6.1466 -7.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8288 2.6621 2.5293 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8009 3.3290 1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 4.6067 2.1840 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8336 5.3209 1.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0436 4.7257 0.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7810 4.1198 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 2.9766 -0.7389 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7113 3.7300 1.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0926 3.5609 1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6231 4.2706 2.9937 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2541 3.2942 3.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5670 3.7853 5.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9936 3.7583 5.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4860 2.4616 5.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9988 2.0236 7.0451 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9656 2.2981 8.0700 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7085 2.7528 7.4347 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0030 2.0020 8.4376 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8192 2.9326 6.2110 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5816 3.5516 6.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 4.5558 3.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2002 5.8329 4.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0293 6.1032 4.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1031 6.8885 4.1284 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4156 8.2769 3.9455 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4112 8.5175 2.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7433 8.1565 3.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 8.9882 5.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5498 9.0960 6.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7797 8.2200 6.1296 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1286 8.3963 5.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 6.7408 6.2488 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2427 6.6258 7.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 1.2533 2.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6226 1.3165 3.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4720 0.4152 1.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8796 -0.9172 1.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4988 -1.0836 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3750 -0.1184 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 2.0032 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 3.7082 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5814 4.4092 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7091 5.5026 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6751 3.2129 3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 5.1808 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 5.5662 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 4.8577 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2259 3.1739 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2579 2.7342 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4944 3.0922 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2351 5.1824 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 4.8357 5.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5791 2.5020 5.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1539 1.7509 4.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8593 0.9366 7.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9225 3.7281 7.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5428 1.9554 5.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 3.0978 7.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5058 5.1635 5.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 8.7045 3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 9.5804 2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1193 7.9521 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1252 10.0056 5.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 29 1 0
72 73 1 1
61 62 1 0
67 68 1 1
21 22 1 0
39 38 1 0
63 64 1 0
48 37 1 0
26 27 1 0
37 35 1 0
35 32 1 0
32 31 1 0
31 30 1 0
35 36 1 0
50 59 1 0
59 57 1 0
57 55 1 0
55 52 1 0
52 51 1 0
51 50 1 0
55 56 1 0
57 58 1 0
59 60 1 0
6 7 1 0
53 54 1 0
7 8 1 0
13 14 1 0
6 12 1 6
32 33 1 0
30 29 1 0
23 22 1 0
25 26 1 0
6 5 1 0
52 53 1 0
50 49 1 0
39116 1 6
42119 1 6
43120 1 0
44121 1 1
45122 1 0
46123 1 6
47124 1 0
41117 1 0
41118 1 0
30108 1 1
35113 1 1
36114 1 0
37115 1 6
48125 1 1
33110 1 0
33111 1 0
32109 1 6
34112 1 0
23102 1 1
28107 1 1
61137 1 1
62138 1 0
63139 1 6
64140 1 0
26104 1 0
26105 1 0
25103 1 1
27106 1 0
9 84 1 6
8 82 1 0
8 83 1 0
7 80 1 0
7 81 1 0
11 88 1 0
11 89 1 0
10 85 1 0
10 86 1 0
10 87 1 0
2 77 1 1
3 78 1 6
4 79 1 6
15 92 1 1
13 90 1 1
65141 1 0
65142 1 0
21101 1 6
20 99 1 0
20100 1 0
66143 1 0
66144 1 0
18 96 1 0
18 97 1 0
17 94 1 0
17 95 1 0
69148 1 6
16 93 1 1
71151 1 0
71152 1 0
70149 1 0
70150 1 0
1 74 1 0
1 75 1 0
1 76 1 0
73153 1 0
73154 1 0
73155 1 0
68145 1 0
68146 1 0
68147 1 0
50126 1 1
55131 1 6
56132 1 0
57133 1 1
58134 1 0
59135 1 1
60136 1 0
53128 1 0
53129 1 0
52127 1 6
54130 1 0
14 91 1 0
M END
PDB for NP0032340 (solanigroside G)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -7.058 -6.147 -7.220 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.148 -5.160 -6.057 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.143 -4.005 -6.151 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.846 -2.899 -5.352 0.00 0.00 C+0 HETATM 5 O UNK 0 -8.206 -3.293 -5.127 0.00 0.00 O+0 HETATM 6 C UNK 0 -8.486 -4.403 -5.989 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.610 -5.253 -5.388 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.938 -4.500 -5.394 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.235 -3.959 -6.795 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.506 -3.116 -6.802 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.038 -3.158 -7.308 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.845 -3.942 -7.294 0.00 0.00 O+0 HETATM 13 C UNK 0 -6.115 -2.757 -4.005 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.589 -1.441 -3.889 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.025 -3.853 -3.998 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.742 -3.608 -3.166 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.073 -3.266 -1.704 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.821 -3.058 -0.855 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.903 -2.006 -1.486 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.726 -1.664 -0.561 0.00 0.00 C+0 HETATM 21 C UNK 0 0.129 -0.532 -1.142 0.00 0.00 C+0 HETATM 22 O UNK 0 1.316 -0.343 -0.367 0.00 0.00 O+0 HETATM 23 C UNK 0 1.119 0.402 0.839 0.00 0.00 C+0 HETATM 24 O UNK 0 0.678 1.729 0.562 0.00 0.00 O+0 HETATM 25 C UNK 0 0.499 2.511 1.754 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.094 3.861 1.344 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.364 4.648 2.497 0.00 0.00 O+0 HETATM 28 C UNK 0 1.829 2.662 2.529 0.00 0.00 C+0 HETATM 29 O UNK 0 2.801 3.329 1.699 0.00 0.00 O+0 HETATM 30 C UNK 0 3.213 4.607 2.184 0.00 0.00 C+0 HETATM 31 O UNK 0 3.834 5.321 1.110 0.00 0.00 O+0 HETATM 32 C UNK 0 5.044 4.726 0.604 0.00 0.00 C+0 HETATM 33 C UNK 0 4.781 4.120 -0.785 0.00 0.00 C+0 HETATM 34 O UNK 0 3.931 2.977 -0.739 0.00 0.00 O+0 HETATM 35 C UNK 0 5.711 3.730 1.565 0.00 0.00 C+0 HETATM 36 O UNK 0 7.093 3.561 1.210 0.00 0.00 O+0 HETATM 37 C UNK 0 5.623 4.271 2.994 0.00 0.00 C+0 HETATM 38 O UNK 0 6.254 3.294 3.849 0.00 0.00 O+0 HETATM 39 C UNK 0 6.567 3.785 5.157 0.00 0.00 C+0 HETATM 40 O UNK 0 7.994 3.758 5.323 0.00 0.00 O+0 HETATM 41 C UNK 0 8.486 2.462 5.656 0.00 0.00 C+0 HETATM 42 C UNK 0 7.999 2.024 7.045 0.00 0.00 C+0 HETATM 43 O UNK 0 8.966 2.298 8.070 0.00 0.00 O+0 HETATM 44 C UNK 0 6.708 2.753 7.435 0.00 0.00 C+0 HETATM 45 O UNK 0 6.003 2.002 8.438 0.00 0.00 O+0 HETATM 46 C UNK 0 5.819 2.933 6.211 0.00 0.00 C+0 HETATM 47 O UNK 0 4.582 3.552 6.600 0.00 0.00 O+0 HETATM 48 C UNK 0 4.161 4.556 3.413 0.00 0.00 C+0 HETATM 49 O UNK 0 4.200 5.833 4.109 0.00 0.00 O+0 HETATM 50 C UNK 0 3.029 6.103 4.885 0.00 0.00 C+0 HETATM 51 O UNK 0 2.103 6.888 4.128 0.00 0.00 O+0 HETATM 52 C UNK 0 2.416 8.277 3.946 0.00 0.00 C+0 HETATM 53 C UNK 0 3.411 8.518 2.800 0.00 0.00 C+0 HETATM 54 O UNK 0 4.743 8.156 3.134 0.00 0.00 O+0 HETATM 55 C UNK 0 2.767 8.988 5.266 0.00 0.00 C+0 HETATM 56 O UNK 0 1.550 9.096 6.041 0.00 0.00 O+0 HETATM 57 C UNK 0 3.780 8.220 6.130 0.00 0.00 C+0 HETATM 58 O UNK 0 5.129 8.396 5.704 0.00 0.00 O+0 HETATM 59 C UNK 0 3.382 6.741 6.249 0.00 0.00 C+0 HETATM 60 O UNK 0 2.243 6.626 7.129 0.00 0.00 O+0 HETATM 61 C UNK 0 2.352 1.253 2.848 0.00 0.00 C+0 HETATM 62 O UNK 0 3.623 1.317 3.508 0.00 0.00 O+0 HETATM 63 C UNK 0 2.472 0.415 1.574 0.00 0.00 C+0 HETATM 64 O UNK 0 2.880 -0.917 1.937 0.00 0.00 O+0 HETATM 65 C UNK 0 0.576 -0.851 -2.570 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.588 -1.234 -3.484 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.453 -2.401 -2.928 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.592 -3.691 -2.935 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.757 -2.583 -3.797 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.487 -2.925 -5.275 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.780 -3.087 -6.078 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.745 -4.148 -5.492 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.137 -5.547 -5.688 0.00 0.00 C+0 HETATM 74 H UNK 0 -7.864 -6.885 -7.170 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.115 -6.699 -7.204 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.125 -5.642 -8.189 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.000 -5.702 -5.115 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.040 -3.697 -7.200 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.855 -1.955 -5.909 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.369 -5.538 -4.357 0.00 0.00 H+0 HETATM 81 H UNK 0 -9.739 -6.173 -5.970 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.895 -3.675 -4.671 0.00 0.00 H+0 HETATM 83 H UNK 0 -11.743 -5.168 -5.066 0.00 0.00 H+0 HETATM 84 H UNK 0 -11.382 -4.820 -7.460 0.00 0.00 H+0 HETATM 85 H UNK 0 -12.729 -2.761 -7.813 0.00 0.00 H+0 HETATM 86 H UNK 0 -12.408 -2.242 -6.149 0.00 0.00 H+0 HETATM 87 H UNK 0 -13.363 -3.704 -6.456 0.00 0.00 H+0 HETATM 88 H UNK 0 -10.211 -2.853 -8.345 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.883 -2.241 -6.726 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.792 -2.907 -3.156 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.351 -0.834 -3.875 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.507 -4.747 -3.573 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.228 -4.577 -3.141 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.676 -4.069 -1.263 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.680 -2.356 -1.652 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.129 -2.732 0.147 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.294 -4.009 -0.721 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.499 -1.084 -1.570 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.105 -2.544 -0.358 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.117 -1.359 0.417 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.457 0.396 -1.169 0.00 0.00 H+0 HETATM 102 H UNK 0 0.375 -0.118 1.454 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.230 2.003 2.401 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.031 3.708 0.797 0.00 0.00 H+0 HETATM 105 H UNK 0 0.581 4.409 0.679 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.709 5.503 2.184 0.00 0.00 H+0 HETATM 107 H UNK 0 1.675 3.213 3.465 0.00 0.00 H+0 HETATM 108 H UNK 0 2.314 5.181 2.416 0.00 0.00 H+0 HETATM 109 H UNK 0 5.731 5.566 0.442 0.00 0.00 H+0 HETATM 110 H UNK 0 4.290 4.858 -1.428 0.00 0.00 H+0 HETATM 111 H UNK 0 5.719 3.818 -1.261 0.00 0.00 H+0 HETATM 112 H UNK 0 3.226 3.174 -0.089 0.00 0.00 H+0 HETATM 113 H UNK 0 5.258 2.734 1.513 0.00 0.00 H+0 HETATM 114 H UNK 0 7.494 3.092 1.968 0.00 0.00 H+0 HETATM 115 H UNK 0 6.235 5.182 3.046 0.00 0.00 H+0 HETATM 116 H UNK 0 6.275 4.836 5.261 0.00 0.00 H+0 HETATM 117 H UNK 0 9.579 2.502 5.618 0.00 0.00 H+0 HETATM 118 H UNK 0 8.154 1.751 4.890 0.00 0.00 H+0 HETATM 119 H UNK 0 7.859 0.937 7.057 0.00 0.00 H+0 HETATM 120 H UNK 0 9.825 1.948 7.776 0.00 0.00 H+0 HETATM 121 H UNK 0 6.923 3.728 7.891 0.00 0.00 H+0 HETATM 122 H UNK 0 6.634 1.916 9.180 0.00 0.00 H+0 HETATM 123 H UNK 0 5.543 1.955 5.796 0.00 0.00 H+0 HETATM 124 H UNK 0 4.325 3.098 7.429 0.00 0.00 H+0 HETATM 125 H UNK 0 3.833 3.791 4.121 0.00 0.00 H+0 HETATM 126 H UNK 0 2.506 5.163 5.099 0.00 0.00 H+0 HETATM 127 H UNK 0 1.468 8.704 3.592 0.00 0.00 H+0 HETATM 128 H UNK 0 3.422 9.580 2.538 0.00 0.00 H+0 HETATM 129 H UNK 0 3.119 7.952 1.909 0.00 0.00 H+0 HETATM 130 H UNK 0 4.758 7.174 3.123 0.00 0.00 H+0 HETATM 131 H UNK 0 3.125 10.006 5.072 0.00 0.00 H+0 HETATM 132 H UNK 0 0.992 9.772 5.614 0.00 0.00 H+0 HETATM 133 H UNK 0 3.740 8.647 7.140 0.00 0.00 H+0 HETATM 134 H UNK 0 5.173 8.331 4.728 0.00 0.00 H+0 HETATM 135 H UNK 0 4.205 6.182 6.707 0.00 0.00 H+0 HETATM 136 H UNK 0 1.621 7.342 6.876 0.00 0.00 H+0 HETATM 137 H UNK 0 1.671 0.757 3.551 0.00 0.00 H+0 HETATM 138 H UNK 0 3.987 0.410 3.444 0.00 0.00 H+0 HETATM 139 H UNK 0 3.265 0.811 0.929 0.00 0.00 H+0 HETATM 140 H UNK 0 2.865 -1.415 1.094 0.00 0.00 H+0 HETATM 141 H UNK 0 1.331 -1.646 -2.557 0.00 0.00 H+0 HETATM 142 H UNK 0 1.095 0.022 -2.987 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.220 -0.348 -3.632 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.179 -1.491 -4.468 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.155 -4.577 -2.631 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.186 -3.890 -3.932 0.00 0.00 H+0 HETATM 147 H UNK 0 0.266 -3.623 -2.261 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.248 -1.603 -3.798 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.901 -2.128 -5.744 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.890 -3.838 -5.361 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.271 -2.107 -6.137 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.524 -3.351 -7.112 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.003 -5.768 -6.753 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.157 -5.645 -5.212 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.766 -6.330 -5.253 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 3 6 1 77 CONECT 3 2 4 72 78 CONECT 4 3 5 13 79 CONECT 5 4 6 CONECT 6 2 7 12 5 CONECT 7 6 8 80 81 CONECT 8 9 7 82 83 CONECT 9 8 11 10 84 CONECT 10 9 85 86 87 CONECT 11 9 12 88 89 CONECT 12 11 6 CONECT 13 4 15 14 90 CONECT 14 13 91 CONECT 15 72 13 16 92 CONECT 16 17 69 15 93 CONECT 17 18 16 94 95 CONECT 18 19 17 96 97 CONECT 19 20 67 18 98 CONECT 20 21 19 99 100 CONECT 21 65 20 22 101 CONECT 22 21 23 CONECT 23 63 24 22 102 CONECT 24 25 23 CONECT 25 28 24 26 103 CONECT 26 27 25 104 105 CONECT 27 26 106 CONECT 28 61 25 29 107 CONECT 29 28 30 CONECT 30 48 31 29 108 CONECT 31 32 30 CONECT 32 35 31 33 109 CONECT 33 34 32 110 111 CONECT 34 33 112 CONECT 35 37 32 36 113 CONECT 36 35 114 CONECT 37 38 48 35 115 CONECT 38 37 39 CONECT 39 46 40 38 116 CONECT 40 41 39 CONECT 41 42 40 117 118 CONECT 42 44 41 43 119 CONECT 43 42 120 CONECT 44 46 42 45 121 CONECT 45 44 122 CONECT 46 39 44 47 123 CONECT 47 46 124 CONECT 48 49 30 37 125 CONECT 49 48 50 CONECT 50 59 51 49 126 CONECT 51 52 50 CONECT 52 55 51 53 127 CONECT 53 54 52 128 129 CONECT 54 53 130 CONECT 55 57 52 56 131 CONECT 56 55 132 CONECT 57 59 55 58 133 CONECT 58 57 134 CONECT 59 50 57 60 135 CONECT 60 59 136 CONECT 61 63 28 62 137 CONECT 62 61 138 CONECT 63 23 61 64 139 CONECT 64 63 140 CONECT 65 21 66 141 142 CONECT 66 65 67 143 144 CONECT 67 66 19 69 68 CONECT 68 67 145 146 147 CONECT 69 67 16 70 148 CONECT 70 69 71 149 150 CONECT 71 72 70 151 152 CONECT 72 15 3 71 73 CONECT 73 72 153 154 155 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 3 CONECT 79 4 CONECT 80 7 CONECT 81 7 CONECT 82 8 CONECT 83 8 CONECT 84 9 CONECT 85 10 CONECT 86 10 CONECT 87 10 CONECT 88 11 CONECT 89 11 CONECT 90 13 CONECT 91 14 CONECT 92 15 CONECT 93 16 CONECT 94 17 CONECT 95 17 CONECT 96 18 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 20 CONECT 101 21 CONECT 102 23 CONECT 103 25 CONECT 104 26 CONECT 105 26 CONECT 106 27 CONECT 107 28 CONECT 108 30 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 34 CONECT 113 35 CONECT 114 36 CONECT 115 37 CONECT 116 39 CONECT 117 41 CONECT 118 41 CONECT 119 42 CONECT 120 43 CONECT 121 44 CONECT 122 45 CONECT 123 46 CONECT 124 47 CONECT 125 48 CONECT 126 50 CONECT 127 52 CONECT 128 53 CONECT 129 53 CONECT 130 54 CONECT 131 55 CONECT 132 56 CONECT 133 57 CONECT 134 58 CONECT 135 59 CONECT 136 60 CONECT 137 61 CONECT 138 62 CONECT 139 63 CONECT 140 64 CONECT 141 65 CONECT 142 65 CONECT 143 66 CONECT 144 66 CONECT 145 68 CONECT 146 68 CONECT 147 68 CONECT 148 69 CONECT 149 70 CONECT 150 70 CONECT 151 71 CONECT 152 71 CONECT 153 73 CONECT 154 73 CONECT 155 73 MASTER 0 0 0 0 0 0 0 0 155 0 328 0 END SMILES for NP0032340 (solanigroside G)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]6([H])[C@@]7([H])[C@@]([H])(O[H])[C@]8([H])O[C@@]9(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C9([H])[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]56[H])C4([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032340 (solanigroside G)InChI=1S/C50H82O23/c1-19-7-12-50(65-17-19)20(2)29-41(73-50)34(58)30-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(29,30)4)66-45-39(63)36(60)40(28(16-53)69-45)70-47-43(72-46-38(62)35(59)32(56)26(14-51)67-46)42(33(57)27(15-52)68-47)71-44-37(61)31(55)25(54)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1 3D Structure for NP0032340 (solanigroside G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H82O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1051.1830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1050.52469 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'R,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'R,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]6([H])[C@@]7([H])[C@@]([H])(O[H])[C@]8([H])O[C@@]9(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C9([H])[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]56[H])C4([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H82O23/c1-19-7-12-50(65-17-19)20(2)29-41(73-50)34(58)30-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(29,30)4)66-45-39(63)36(60)40(28(16-53)69-45)70-47-43(72-46-38(62)35(59)32(56)26(14-51)67-46)42(33(57)27(15-52)68-47)71-44-37(61)31(55)25(54)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39-,40+,41-,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HVSIYDVSJUTGKS-BTSUAXMKSA-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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