Showing NP-Card for magueyoside C (NP0042610)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:14:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:17:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042610 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | magueyoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | magueyoside C is found in Agave offoyana. magueyoside C was first documented in 2013 (Perez, A. J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042610 (magueyoside C)
Mrv1652306212102143D
154163 0 0 0 0 999 V2000
-7.9788 7.1188 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8219 6.1193 -0.4708 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3635 5.9552 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4385 5.9865 1.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5510 4.8620 2.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6358 4.5854 0.8651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7443 3.3392 0.8921 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8041 3.3686 2.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6744 2.3923 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 1.7452 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 0.7538 0.9145 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8663 1.0103 -0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7796 -0.1019 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 0.2758 -0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3885 0.6535 -1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 0.9969 -1.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8361 1.5052 -3.3403 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1088 2.7317 -3.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 -0.2196 -1.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2444 -1.3122 -2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 -2.1753 -2.9377 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1803 -2.3015 -4.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -2.9572 -4.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9687 -1.9114 -5.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5930 -1.0193 -6.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -3.9426 -3.8179 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5373 -4.8595 -4.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4866 -4.6263 -3.0514 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0561 -5.6106 -2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 -6.8468 -2.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1831 -6.8361 -2.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -6.7454 -1.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2038 -7.6363 -0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2172 -8.2745 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 -8.7021 -1.0128 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6590 -9.5544 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 -8.0332 -1.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7639 -9.0284 -2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 -3.5606 -2.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5905 -4.0567 -2.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -0.5892 -0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3832 -1.6611 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -0.9335 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8862 -1.2154 1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 -2.6193 1.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5861 -3.1060 1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -4.5147 2.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0724 -4.9570 2.0381 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9739 -6.3816 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -4.8848 3.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2919 -6.3014 3.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -4.3314 3.4569 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2135 -4.5221 4.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 -2.8455 3.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0549 -2.4325 2.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 1.0966 -1.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1165 1.4647 -2.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 2.1513 -1.5615 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0131 1.9625 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8541 0.7031 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 3.2614 -0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7807 3.4730 -1.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7226 4.6901 -1.6066 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5191 4.7812 -2.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 4.6294 -0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5548 3.4026 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8102 5.8218 1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5498 6.5092 0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0073 6.0358 0.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7391 6.4906 2.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5644 7.9975 2.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2001 8.4568 3.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0798 8.3587 2.2472 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4820 7.9254 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0350 7.2647 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5506 8.0955 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4718 6.7557 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2291 5.1680 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 6.8061 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 6.9565 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 5.1954 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 3.9836 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 5.4522 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 2.4453 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 4.3692 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3821 3.1479 3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 2.2141 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 0.7599 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 -0.2642 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 1.9481 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 1.1175 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 1.8245 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8706 1.7057 -3.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 0.8029 -4.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 2.5142 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7142 0.0519 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2726 -1.7155 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3012 -3.5127 -5.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -2.3825 -5.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 -1.3117 -4.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 -0.8943 -5.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -3.4288 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -5.4593 -3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1721 -5.1282 -3.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 -6.9442 -3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 -7.0050 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 -5.6979 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -7.0395 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 -7.5797 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -9.3608 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9218 -9.7969 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9769 -7.6885 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9647 -9.7841 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 -3.4667 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4979 -4.8894 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 0.2604 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3885 -1.7217 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -1.8028 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 -3.1492 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 -5.0251 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 -4.5275 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -4.6117 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -6.5801 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 -4.4728 4.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -6.6823 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 -4.8979 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0347 -5.4584 4.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2455 -2.2411 3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4845 -2.7320 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 0.1156 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 0.8662 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3915 2.1607 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 3.1401 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 0.7309 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 -0.2187 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6960 0.5920 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 4.1243 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 2.5814 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 3.6066 -2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1070 5.5979 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8473 3.8944 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0179 2.4506 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2404 3.3751 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1681 3.4032 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0589 4.9424 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5326 6.4485 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3466 5.9460 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8028 6.2379 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0693 8.5062 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0995 9.5405 3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7287 7.9749 4.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2679 8.2147 3.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5303 7.9374 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9593 9.4463 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
73 74 1 0 0 0 0
68 74 1 1 0 0 0
71 72 1 0 0 0 0
56 12 1 0 0 0 0
39 40 1 0 0 0 0
37 38 1 0 0 0 0
24 25 1 0 0 0 0
56 58 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
59 58 1 0 0 0 0
59 10 1 0 0 0 0
30 37 1 0 0 0 0
37 35 1 0 0 0 0
35 33 1 0 0 0 0
59 61 1 0 0 0 0
10 9 2 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
61 7 1 0 0 0 0
7 6 1 0 0 0 0
31 30 1 0 0 0 0
63 62 1 0 0 0 0
62 61 1 0 0 0 0
59 60 1 6 0 0 0
33 34 1 0 0 0 0
61137 1 1 0 0 0
63 65 1 0 0 0 0
35 36 1 0 0 0 0
21 39 1 0 0 0 0
7 84 1 1 0 0 0
12 13 1 0 0 0 0
65 6 1 0 0 0 0
14 43 1 0 0 0 0
43 41 1 0 0 0 0
41 19 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
3 65 1 0 0 0 0
3 4 1 0 0 0 0
19 16 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
4 67 1 0 0 0 0
68 2 1 0 0 0 0
2 3 1 0 0 0 0
19 20 1 0 0 0 0
63 64 1 0 0 0 0
41 42 1 0 0 0 0
6 83 1 6 0 0 0
43 44 1 0 0 0 0
65 66 1 6 0 0 0
4 80 1 1 0 0 0
39 28 1 0 0 0 0
3 79 1 6 0 0 0
17 18 1 0 0 0 0
2 1 1 0 0 0 0
28 26 1 0 0 0 0
56 57 1 0 0 0 0
26 23 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
45 54 1 0 0 0 0
54 52 1 0 0 0 0
52 50 1 0 0 0 0
50 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
71 73 1 0 0 0 0
48 49 1 0 0 0 0
30 29 1 0 0 0 0
23 24 1 0 0 0 0
21 20 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
68 67 1 0 0 0 0
47 48 1 0 0 0 0
45 44 1 0 0 0 0
53127 1 0 0 0 0
30105 1 6 0 0 0
33108 1 1 0 0 0
34109 1 0 0 0 0
35110 1 6 0 0 0
36111 1 0 0 0 0
37112 1 1 0 0 0
38113 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
21 97 1 6 0 0 0
26102 1 1 0 0 0
27103 1 0 0 0 0
28104 1 6 0 0 0
39114 1 1 0 0 0
40115 1 0 0 0 0
24 99 1 0 0 0 0
24100 1 0 0 0 0
23 98 1 6 0 0 0
25101 1 0 0 0 0
14 91 1 1 0 0 0
19 96 1 1 0 0 0
41116 1 1 0 0 0
42117 1 0 0 0 0
43118 1 6 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
16 92 1 1 0 0 0
18 95 1 0 0 0 0
71149 1 6 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
73153 1 0 0 0 0
73154 1 0 0 0 0
56130 1 6 0 0 0
12 90 1 1 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
9 87 1 0 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
63140 1 1 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
2 78 1 6 0 0 0
64141 1 0 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
57131 1 0 0 0 0
45119 1 6 0 0 0
50124 1 1 0 0 0
51125 1 0 0 0 0
52126 1 6 0 0 0
54128 1 1 0 0 0
55129 1 0 0 0 0
48121 1 0 0 0 0
48122 1 0 0 0 0
47120 1 6 0 0 0
49123 1 0 0 0 0
M END
3D MOL for NP0042610 (magueyoside C)
RDKit 3D
154163 0 0 0 0 0 0 0 0999 V2000
-7.9788 7.1188 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8219 6.1193 -0.4708 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3635 5.9552 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4385 5.9865 1.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5510 4.8620 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6358 4.5854 0.8651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7443 3.3392 0.8921 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8041 3.3686 2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 2.3923 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 1.7452 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 0.7538 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 1.0103 -0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7796 -0.1019 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 0.2758 -0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3885 0.6535 -1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 0.9969 -1.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8361 1.5052 -3.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 2.7317 -3.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 -0.2196 -1.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2444 -1.3122 -2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 -2.1753 -2.9377 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1803 -2.3015 -4.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -2.9572 -4.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9687 -1.9114 -5.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5930 -1.0193 -6.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -3.9426 -3.8179 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5373 -4.8595 -4.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4866 -4.6263 -3.0514 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0561 -5.6106 -2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 -6.8468 -2.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1831 -6.8361 -2.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -6.7454 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -7.6363 -0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2172 -8.2745 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 -8.7021 -1.0128 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6590 -9.5544 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 -8.0332 -1.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7639 -9.0284 -2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 -3.5606 -2.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5905 -4.0567 -2.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -0.5892 -0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3832 -1.6611 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -0.9335 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8862 -1.2154 1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 -2.6193 1.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5861 -3.1060 1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -4.5147 2.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0724 -4.9570 2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -6.3816 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -4.8848 3.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2919 -6.3014 3.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -4.3314 3.4569 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2135 -4.5221 4.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 -2.8455 3.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0549 -2.4325 2.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 1.0966 -1.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1165 1.4647 -2.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 2.1513 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 1.9625 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8541 0.7031 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 3.2614 -0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.8042 -3.4667 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4979 -4.8894 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 0.2604 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3885 -1.7217 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -1.8028 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 -3.1492 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 -5.0251 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 -4.5275 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6407 -4.4728 4.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
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73 74 1 0
68 74 1 1
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24 25 1 0
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12 11 1 0
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59 58 1 0
59 10 1 0
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48122 1 0
47120 1 6
49123 1 0
M END
3D SDF for NP0042610 (magueyoside C)
Mrv1652306212102143D
154163 0 0 0 0 999 V2000
-7.9788 7.1188 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8219 6.1193 -0.4708 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3635 5.9552 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4385 5.9865 1.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5510 4.8620 2.0521 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6358 4.5854 0.8651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7443 3.3392 0.8921 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8041 3.3686 2.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6744 2.3923 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 1.7452 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 0.7538 0.9145 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8663 1.0103 -0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7796 -0.1019 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 0.2758 -0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3885 0.6535 -1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 0.9969 -1.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8361 1.5052 -3.3403 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1088 2.7317 -3.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 -0.2196 -1.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2444 -1.3122 -2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 -2.1753 -2.9377 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1803 -2.3015 -4.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -2.9572 -4.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9687 -1.9114 -5.3012 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5930 -1.0193 -6.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -3.9426 -3.8179 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.4866 -4.6263 -3.0514 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.6170 -6.8468 -2.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.5612 -6.7454 -1.4148 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2038 -7.6363 -0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2172 -8.2745 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 -8.7021 -1.0128 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6590 -9.5544 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 -8.0332 -1.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.2548 -3.5606 -2.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5905 -4.0567 -2.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -0.5892 -0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3832 -1.6611 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -0.9335 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8862 -1.2154 1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 -2.6193 1.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5861 -3.1060 1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -4.5147 2.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0724 -4.9570 2.0381 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9739 -6.3816 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -4.8848 3.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2919 -6.3014 3.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -4.3314 3.4569 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2135 -4.5221 4.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 -2.8455 3.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0549 -2.4325 2.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 1.0966 -1.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1165 1.4647 -2.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 2.1513 -1.5615 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0131 1.9625 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9144 3.2614 -0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7807 3.4730 -1.6946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7226 4.6901 -1.6066 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5191 4.7812 -2.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 4.6294 -0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.8102 5.8218 1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5498 6.5092 0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0073 6.0358 0.8360 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7391 6.4906 2.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5644 7.9975 2.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2001 8.4568 3.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0798 8.3587 2.2472 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4820 7.9254 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0350 7.2647 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3821 3.1479 3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3381 0.7599 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 -0.2642 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 1.9481 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 1.1175 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 1.8245 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8706 1.7057 -3.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 0.8029 -4.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 2.5142 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7142 0.0519 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2726 -1.7155 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3012 -3.5127 -5.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -2.3825 -5.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 -1.3117 -4.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 -0.8943 -5.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -3.4288 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -5.4593 -3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1721 -5.1282 -3.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 -6.9442 -3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 -7.0050 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 -5.6979 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4225 -6.6823 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 -4.8979 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8830 0.8662 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
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73 74 1 0 0 0 0
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56 12 1 0 0 0 0
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12 11 1 0 0 0 0
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59 58 1 0 0 0 0
59 10 1 0 0 0 0
30 37 1 0 0 0 0
37 35 1 0 0 0 0
35 33 1 0 0 0 0
59 61 1 0 0 0 0
10 9 2 0 0 0 0
9 8 1 0 0 0 0
8 7 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
61 7 1 0 0 0 0
7 6 1 0 0 0 0
31 30 1 0 0 0 0
63 62 1 0 0 0 0
62 61 1 0 0 0 0
59 60 1 6 0 0 0
33 34 1 0 0 0 0
61137 1 1 0 0 0
63 65 1 0 0 0 0
35 36 1 0 0 0 0
21 39 1 0 0 0 0
7 84 1 1 0 0 0
12 13 1 0 0 0 0
65 6 1 0 0 0 0
14 43 1 0 0 0 0
43 41 1 0 0 0 0
41 19 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
3 65 1 0 0 0 0
3 4 1 0 0 0 0
19 16 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
4 67 1 0 0 0 0
68 2 1 0 0 0 0
2 3 1 0 0 0 0
19 20 1 0 0 0 0
63 64 1 0 0 0 0
41 42 1 0 0 0 0
6 83 1 6 0 0 0
43 44 1 0 0 0 0
65 66 1 6 0 0 0
4 80 1 1 0 0 0
39 28 1 0 0 0 0
3 79 1 6 0 0 0
17 18 1 0 0 0 0
2 1 1 0 0 0 0
28 26 1 0 0 0 0
56 57 1 0 0 0 0
26 23 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
45 54 1 0 0 0 0
54 52 1 0 0 0 0
52 50 1 0 0 0 0
50 47 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
71 73 1 0 0 0 0
48 49 1 0 0 0 0
30 29 1 0 0 0 0
23 24 1 0 0 0 0
21 20 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
68 67 1 0 0 0 0
47 48 1 0 0 0 0
45 44 1 0 0 0 0
53127 1 0 0 0 0
30105 1 6 0 0 0
33108 1 1 0 0 0
34109 1 0 0 0 0
35110 1 6 0 0 0
36111 1 0 0 0 0
37112 1 1 0 0 0
38113 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
21 97 1 6 0 0 0
26102 1 1 0 0 0
27103 1 0 0 0 0
28104 1 6 0 0 0
39114 1 1 0 0 0
40115 1 0 0 0 0
24 99 1 0 0 0 0
24100 1 0 0 0 0
23 98 1 6 0 0 0
25101 1 0 0 0 0
14 91 1 1 0 0 0
19 96 1 1 0 0 0
41116 1 1 0 0 0
42117 1 0 0 0 0
43118 1 6 0 0 0
17 93 1 0 0 0 0
17 94 1 0 0 0 0
16 92 1 1 0 0 0
18 95 1 0 0 0 0
71149 1 6 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
72152 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
73153 1 0 0 0 0
73154 1 0 0 0 0
56130 1 6 0 0 0
12 90 1 1 0 0 0
11 88 1 0 0 0 0
11 89 1 0 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
9 87 1 0 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
62138 1 0 0 0 0
62139 1 0 0 0 0
60134 1 0 0 0 0
60135 1 0 0 0 0
60136 1 0 0 0 0
63140 1 1 0 0 0
5 81 1 0 0 0 0
5 82 1 0 0 0 0
2 78 1 6 0 0 0
64141 1 0 0 0 0
66142 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
57131 1 0 0 0 0
45119 1 6 0 0 0
50124 1 1 0 0 0
51125 1 0 0 0 0
52126 1 6 0 0 0
54128 1 1 0 0 0
55129 1 0 0 0 0
48121 1 0 0 0 0
48122 1 0 0 0 0
47120 1 6 0 0 0
49123 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042610
> <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])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([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/C50H80O24/c1-18-7-8-50(66-16-18)19(2)32-27(74-50)10-23-21-6-5-20-9-26(24(54)12-48(20,3)22(21)11-31(56)49(23,32)4)67-47-43(73-45-38(62)36(60)34(58)28(13-51)68-45)39(63)41(30(15-53)70-47)71-46-40(64)42(35(59)29(14-52)69-46)72-44-37(61)33(57)25(55)17-65-44/h5,18-19,21-47,51-64H,6-17H2,1-4H3/t18-,19+,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>
UVJIDHDWUCJSRI-CSRJHMNBSA-N
> <FORMULA>
C50H80O24
> <MOLECULAR_WEIGHT>
1065.166
> <EXACT_MASS>
1064.503953456
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
111.3743843603379
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,10'R,12'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-10',15'-dioloxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.10
> <JCHEM_LOGP>
-3.831416860666669
> <ALOGPS_LOGS>
-2.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.177318041840069
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750757419771562
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536624
> <JCHEM_POLAR_SURFACE_AREA>
375.52000000000004
> <JCHEM_REFRACTIVITY>
246.83360000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,10'R,12'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-10',15'-dioloxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042610 (magueyoside C)
RDKit 3D
154163 0 0 0 0 0 0 0 0999 V2000
-7.9788 7.1188 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8219 6.1193 -0.4708 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3635 5.9552 -0.0283 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4385 5.9865 1.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5510 4.8620 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6358 4.5854 0.8651 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7443 3.3392 0.8921 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8041 3.3686 2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6744 2.3923 2.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 1.7452 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 0.7538 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 1.0103 -0.1803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7796 -0.1019 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 0.2758 -0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3885 0.6535 -1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7614 0.9969 -1.8996 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8361 1.5052 -3.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 2.7317 -3.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 -0.2196 -1.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2444 -1.3122 -2.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 -2.1753 -2.9377 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1803 -2.3015 -4.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -2.9572 -4.8194 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9687 -1.9114 -5.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5930 -1.0193 -6.2267 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -3.9426 -3.8179 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5373 -4.8595 -4.5544 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4866 -4.6263 -3.0514 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0561 -5.6106 -2.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6170 -6.8468 -2.6549 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1831 -6.8361 -2.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -6.7454 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -7.6363 -0.3456 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2172 -8.2745 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 -8.7021 -1.0128 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6590 -9.5544 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 -8.0332 -1.8269 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7639 -9.0284 -2.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2548 -3.5606 -2.2464 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5905 -4.0567 -2.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 -0.5892 -0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3832 -1.6611 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 -0.9335 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8862 -1.2154 1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 -2.6193 1.7854 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5861 -3.1060 1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -4.5147 2.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0724 -4.9570 2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 -6.3816 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -4.8848 3.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2919 -6.3014 3.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 -4.3314 3.4569 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2135 -4.5221 4.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 -2.8455 3.1026 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0549 -2.4325 2.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 1.0966 -1.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1165 1.4647 -2.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 2.1513 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 1.9625 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8541 0.7031 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 3.2614 -0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7807 3.4730 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 4.6901 -1.6066 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5191 4.7812 -2.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 4.6294 -0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5548 3.4026 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8102 5.8218 1.8605 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5498 6.5092 0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0073 6.0358 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7391 6.4906 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5644 7.9975 2.2968 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2001 8.4568 3.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0798 8.3587 2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4820 7.9254 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0350 7.2647 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5506 8.0955 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4718 6.7557 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2291 5.1680 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 6.8061 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 6.9565 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 5.1954 2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 3.9836 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 5.4522 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3710 2.4453 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 4.3692 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3821 3.1479 3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 2.2141 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 0.7599 1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 -0.2642 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 1.9481 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3603 1.1175 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 1.8245 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8706 1.7057 -3.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 0.8029 -4.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 2.5142 -3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7142 0.0519 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2726 -1.7155 -2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3012 -3.5127 -5.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -2.3825 -5.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 -1.3117 -4.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 -0.8943 -5.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -3.4288 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -5.4593 -3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1721 -5.1282 -3.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9773 -6.9442 -3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 -7.0050 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 -5.6979 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 -7.0395 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 -7.5797 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 -9.3608 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9218 -9.7969 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9769 -7.6885 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9647 -9.7841 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8042 -3.4667 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4979 -4.8894 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 0.2604 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3885 -1.7217 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -1.8028 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 -3.1492 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0650 -5.0251 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 -4.5275 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6013 -4.6117 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -6.5801 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 -4.4728 4.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -6.6823 3.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 -4.8979 2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0347 -5.4584 4.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2455 -2.2411 3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4845 -2.7320 3.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 0.1156 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 0.8662 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3915 2.1607 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4620 3.1401 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 0.7309 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 -0.2187 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6960 0.5920 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 4.1243 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3760 2.5814 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 3.6066 -2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8473 3.8944 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0179 2.4506 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2404 3.3751 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1681 3.4032 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0589 4.9424 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5326 6.4485 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3466 5.9460 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8028 6.2379 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0693 8.5062 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0995 9.5405 3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7287 7.9749 4.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2679 8.2147 3.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5303 7.9374 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9593 9.4463 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
73 74 1 0
68 74 1 1
71 72 1 0
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24 25 1 0
56 58 1 0
12 11 1 0
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33 34 1 0
61137 1 1
63 65 1 0
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71 73 1 0
48 49 1 0
30 29 1 0
23 24 1 0
21 20 1 0
14 13 1 0
16 17 1 0
68 67 1 0
47 48 1 0
45 44 1 0
53127 1 0
30105 1 6
33108 1 1
34109 1 0
35110 1 6
36111 1 0
37112 1 1
38113 1 0
32106 1 0
32107 1 0
21 97 1 6
26102 1 1
27103 1 0
28104 1 6
39114 1 1
40115 1 0
24 99 1 0
24100 1 0
23 98 1 6
25101 1 0
14 91 1 1
19 96 1 1
41116 1 1
42117 1 0
43118 1 6
17 93 1 0
17 94 1 0
16 92 1 1
18 95 1 0
71149 1 6
72150 1 0
72151 1 0
72152 1 0
70147 1 0
70148 1 0
69145 1 0
69146 1 0
73153 1 0
73154 1 0
56130 1 6
12 90 1 1
11 88 1 0
11 89 1 0
58132 1 0
58133 1 0
9 87 1 0
8 85 1 0
8 86 1 0
62138 1 0
62139 1 0
60134 1 0
60135 1 0
60136 1 0
63140 1 1
5 81 1 0
5 82 1 0
2 78 1 6
64141 1 0
66142 1 0
66143 1 0
66144 1 0
1 75 1 0
1 76 1 0
1 77 1 0
57131 1 0
45119 1 6
50124 1 1
51125 1 0
52126 1 6
54128 1 1
55129 1 0
48121 1 0
48122 1 0
47120 1 6
49123 1 0
M END
PDB for NP0042610 (magueyoside C)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 -7.979 7.119 -1.613 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.822 6.119 -0.471 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.364 5.955 -0.028 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.439 5.987 1.513 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.551 4.862 2.052 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.636 4.585 0.865 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.744 3.339 0.892 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.804 3.369 2.107 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.674 2.392 2.009 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.315 1.745 0.886 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.173 0.754 0.915 0.00 0.00 C+0 HETATM 12 C UNK 0 0.866 1.010 -0.180 0.00 0.00 C+0 HETATM 13 O UNK 0 1.780 -0.102 -0.154 0.00 0.00 O+0 HETATM 14 C UNK 0 3.155 0.276 -0.279 0.00 0.00 C+0 HETATM 15 O UNK 0 3.389 0.654 -1.634 0.00 0.00 O+0 HETATM 16 C UNK 0 4.761 0.997 -1.900 0.00 0.00 C+0 HETATM 17 C UNK 0 4.836 1.505 -3.340 0.00 0.00 C+0 HETATM 18 O UNK 0 4.109 2.732 -3.443 0.00 0.00 O+0 HETATM 19 C UNK 0 5.675 -0.220 -1.648 0.00 0.00 C+0 HETATM 20 O UNK 0 5.244 -1.312 -2.487 0.00 0.00 O+0 HETATM 21 C UNK 0 6.294 -2.175 -2.938 0.00 0.00 C+0 HETATM 22 O UNK 0 6.180 -2.301 -4.358 0.00 0.00 O+0 HETATM 23 C UNK 0 4.982 -2.957 -4.819 0.00 0.00 C+0 HETATM 24 C UNK 0 3.969 -1.911 -5.301 0.00 0.00 C+0 HETATM 25 O UNK 0 4.593 -1.019 -6.227 0.00 0.00 O+0 HETATM 26 C UNK 0 4.347 -3.943 -3.818 0.00 0.00 C+0 HETATM 27 O UNK 0 3.537 -4.859 -4.554 0.00 0.00 O+0 HETATM 28 C UNK 0 5.487 -4.626 -3.051 0.00 0.00 C+0 HETATM 29 O UNK 0 5.056 -5.611 -2.082 0.00 0.00 O+0 HETATM 30 C UNK 0 4.617 -6.847 -2.655 0.00 0.00 C+0 HETATM 31 O UNK 0 3.183 -6.836 -2.703 0.00 0.00 O+0 HETATM 32 C UNK 0 2.561 -6.745 -1.415 0.00 0.00 C+0 HETATM 33 C UNK 0 3.204 -7.636 -0.346 0.00 0.00 C+0 HETATM 34 O UNK 0 2.217 -8.274 0.472 0.00 0.00 O+0 HETATM 35 C UNK 0 4.062 -8.702 -1.013 0.00 0.00 C+0 HETATM 36 O UNK 0 4.659 -9.554 -0.022 0.00 0.00 O+0 HETATM 37 C UNK 0 5.168 -8.033 -1.827 0.00 0.00 C+0 HETATM 38 O UNK 0 5.764 -9.028 -2.677 0.00 0.00 O+0 HETATM 39 C UNK 0 6.255 -3.561 -2.246 0.00 0.00 C+0 HETATM 40 O UNK 0 7.590 -4.057 -2.030 0.00 0.00 O+0 HETATM 41 C UNK 0 5.505 -0.589 -0.165 0.00 0.00 C+0 HETATM 42 O UNK 0 6.383 -1.661 0.188 0.00 0.00 O+0 HETATM 43 C UNK 0 4.031 -0.934 0.119 0.00 0.00 C+0 HETATM 44 O UNK 0 3.886 -1.215 1.520 0.00 0.00 O+0 HETATM 45 C UNK 0 3.924 -2.619 1.785 0.00 0.00 C+0 HETATM 46 O UNK 0 2.586 -3.106 1.866 0.00 0.00 O+0 HETATM 47 C UNK 0 2.540 -4.515 2.085 0.00 0.00 C+0 HETATM 48 C UNK 0 1.072 -4.957 2.038 0.00 0.00 C+0 HETATM 49 O UNK 0 0.974 -6.382 2.092 0.00 0.00 O+0 HETATM 50 C UNK 0 3.208 -4.885 3.422 0.00 0.00 C+0 HETATM 51 O UNK 0 3.292 -6.301 3.614 0.00 0.00 O+0 HETATM 52 C UNK 0 4.637 -4.331 3.457 0.00 0.00 C+0 HETATM 53 O UNK 0 5.213 -4.522 4.758 0.00 0.00 O+0 HETATM 54 C UNK 0 4.680 -2.845 3.103 0.00 0.00 C+0 HETATM 55 O UNK 0 6.055 -2.433 2.964 0.00 0.00 O+0 HETATM 56 C UNK 0 0.177 1.097 -1.556 0.00 0.00 C+0 HETATM 57 O UNK 0 1.117 1.465 -2.573 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.932 2.151 -1.562 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.013 1.962 -0.463 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.854 0.703 -0.780 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.914 3.261 -0.424 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.781 3.473 -1.695 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.723 4.690 -1.607 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.519 4.781 -2.782 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.603 4.629 -0.343 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.555 3.403 -0.390 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.810 5.822 1.861 0.00 0.00 O+0 HETATM 68 C UNK 0 -8.550 6.509 0.834 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.007 6.036 0.836 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.739 6.491 2.096 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.564 7.997 2.297 0.00 0.00 C+0 HETATM 72 C UNK 0 -11.200 8.457 3.604 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.080 8.359 2.247 0.00 0.00 C+0 HETATM 74 O UNK 0 -8.482 7.925 1.026 0.00 0.00 O+0 HETATM 75 H UNK 0 -9.035 7.265 -1.860 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.551 8.095 -1.364 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.472 6.756 -2.512 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.229 5.168 -0.821 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.751 6.806 -0.357 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.094 6.957 1.894 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.987 5.195 2.930 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.132 3.984 2.351 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.957 5.452 0.792 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.371 2.445 0.985 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.374 4.369 2.241 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.382 3.148 3.013 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.131 2.214 2.936 0.00 0.00 H+0 HETATM 88 H UNK 0 0.338 0.760 1.886 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.572 -0.264 0.817 0.00 0.00 H+0 HETATM 90 H UNK 0 1.398 1.948 0.030 0.00 0.00 H+0 HETATM 91 H UNK 0 3.360 1.117 0.396 0.00 0.00 H+0 HETATM 92 H UNK 0 5.033 1.825 -1.230 0.00 0.00 H+0 HETATM 93 H UNK 0 5.871 1.706 -3.634 0.00 0.00 H+0 HETATM 94 H UNK 0 4.394 0.803 -4.050 0.00 0.00 H+0 HETATM 95 H UNK 0 3.167 2.514 -3.287 0.00 0.00 H+0 HETATM 96 H UNK 0 6.714 0.052 -1.865 0.00 0.00 H+0 HETATM 97 H UNK 0 7.273 -1.716 -2.762 0.00 0.00 H+0 HETATM 98 H UNK 0 5.301 -3.513 -5.711 0.00 0.00 H+0 HETATM 99 H UNK 0 3.118 -2.382 -5.802 0.00 0.00 H+0 HETATM 100 H UNK 0 3.586 -1.312 -4.472 0.00 0.00 H+0 HETATM 101 H UNK 0 5.505 -0.894 -5.900 0.00 0.00 H+0 HETATM 102 H UNK 0 3.683 -3.429 -3.112 0.00 0.00 H+0 HETATM 103 H UNK 0 3.099 -5.459 -3.917 0.00 0.00 H+0 HETATM 104 H UNK 0 6.172 -5.128 -3.748 0.00 0.00 H+0 HETATM 105 H UNK 0 4.977 -6.944 -3.686 0.00 0.00 H+0 HETATM 106 H UNK 0 1.505 -7.005 -1.550 0.00 0.00 H+0 HETATM 107 H UNK 0 2.577 -5.698 -1.093 0.00 0.00 H+0 HETATM 108 H UNK 0 3.829 -7.040 0.329 0.00 0.00 H+0 HETATM 109 H UNK 0 1.792 -7.580 1.018 0.00 0.00 H+0 HETATM 110 H UNK 0 3.450 -9.361 -1.642 0.00 0.00 H+0 HETATM 111 H UNK 0 3.922 -9.797 0.575 0.00 0.00 H+0 HETATM 112 H UNK 0 5.977 -7.689 -1.172 0.00 0.00 H+0 HETATM 113 H UNK 0 5.965 -9.784 -2.089 0.00 0.00 H+0 HETATM 114 H UNK 0 5.804 -3.467 -1.255 0.00 0.00 H+0 HETATM 115 H UNK 0 7.498 -4.889 -1.533 0.00 0.00 H+0 HETATM 116 H UNK 0 5.811 0.260 0.459 0.00 0.00 H+0 HETATM 117 H UNK 0 6.388 -1.722 1.170 0.00 0.00 H+0 HETATM 118 H UNK 0 3.709 -1.803 -0.471 0.00 0.00 H+0 HETATM 119 H UNK 0 4.453 -3.149 0.982 0.00 0.00 H+0 HETATM 120 H UNK 0 3.065 -5.025 1.269 0.00 0.00 H+0 HETATM 121 H UNK 0 0.510 -4.527 2.875 0.00 0.00 H+0 HETATM 122 H UNK 0 0.601 -4.612 1.111 0.00 0.00 H+0 HETATM 123 H UNK 0 0.016 -6.580 2.139 0.00 0.00 H+0 HETATM 124 H UNK 0 2.641 -4.473 4.266 0.00 0.00 H+0 HETATM 125 H UNK 0 2.422 -6.682 3.369 0.00 0.00 H+0 HETATM 126 H UNK 0 5.278 -4.898 2.769 0.00 0.00 H+0 HETATM 127 H UNK 0 5.035 -5.458 4.982 0.00 0.00 H+0 HETATM 128 H UNK 0 4.245 -2.241 3.908 0.00 0.00 H+0 HETATM 129 H UNK 0 6.484 -2.732 3.793 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.218 0.116 -1.843 0.00 0.00 H+0 HETATM 131 H UNK 0 1.883 0.866 -2.444 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.391 2.161 -2.558 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.462 3.140 -1.457 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.256 0.731 -1.798 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.267 -0.219 -0.712 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.696 0.592 -0.089 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.229 4.124 -0.395 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.376 2.581 -1.915 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.136 3.607 -2.571 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.107 5.598 -1.584 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.847 3.894 -3.006 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.018 2.451 -0.391 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.240 3.375 0.463 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.168 3.403 -1.297 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.059 4.942 0.774 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.533 6.449 -0.034 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.347 5.946 2.965 0.00 0.00 H+0 HETATM 148 H UNK 0 -11.803 6.238 2.016 0.00 0.00 H+0 HETATM 149 H UNK 0 -11.069 8.506 1.465 0.00 0.00 H+0 HETATM 150 H UNK 0 -11.100 9.540 3.725 0.00 0.00 H+0 HETATM 151 H UNK 0 -10.729 7.975 4.468 0.00 0.00 H+0 HETATM 152 H UNK 0 -12.268 8.215 3.623 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.530 7.937 3.098 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.959 9.446 2.297 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 68 3 1 78 CONECT 3 65 4 2 79 CONECT 4 5 3 67 80 CONECT 5 6 4 81 82 CONECT 6 7 65 5 83 CONECT 7 8 61 6 84 CONECT 8 9 7 85 86 CONECT 9 10 8 87 CONECT 10 11 59 9 CONECT 11 12 10 88 89 CONECT 12 56 11 13 90 CONECT 13 12 14 CONECT 14 43 15 13 91 CONECT 15 16 14 CONECT 16 19 15 17 92 CONECT 17 18 16 93 94 CONECT 18 17 95 CONECT 19 41 16 20 96 CONECT 20 19 21 CONECT 21 39 22 20 97 CONECT 22 23 21 CONECT 23 26 22 24 98 CONECT 24 25 23 99 100 CONECT 25 24 101 CONECT 26 28 23 27 102 CONECT 27 26 103 CONECT 28 39 26 29 104 CONECT 29 28 30 CONECT 30 37 31 29 105 CONECT 31 32 30 CONECT 32 33 31 106 107 CONECT 33 35 32 34 108 CONECT 34 33 109 CONECT 35 37 33 36 110 CONECT 36 35 111 CONECT 37 38 30 35 112 CONECT 38 37 113 CONECT 39 40 21 28 114 CONECT 40 39 115 CONECT 41 43 19 42 116 CONECT 42 41 117 CONECT 43 14 41 44 118 CONECT 44 43 45 CONECT 45 54 46 44 119 CONECT 46 47 45 CONECT 47 50 46 48 120 CONECT 48 49 47 121 122 CONECT 49 48 123 CONECT 50 52 47 51 124 CONECT 51 50 125 CONECT 52 54 50 53 126 CONECT 53 52 127 CONECT 54 45 52 55 128 CONECT 55 54 129 CONECT 56 12 58 57 130 CONECT 57 56 131 CONECT 58 56 59 132 133 CONECT 59 58 10 61 60 CONECT 60 59 134 135 136 CONECT 61 59 7 62 137 CONECT 62 63 61 138 139 CONECT 63 62 65 64 140 CONECT 64 63 141 CONECT 65 63 6 3 66 CONECT 66 65 142 143 144 CONECT 67 4 68 CONECT 68 74 2 69 67 CONECT 69 68 70 145 146 CONECT 70 69 71 147 148 CONECT 71 72 70 73 149 CONECT 72 71 150 151 152 CONECT 73 74 71 153 154 CONECT 74 73 68 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 5 CONECT 82 5 CONECT 83 6 CONECT 84 7 CONECT 85 8 CONECT 86 8 CONECT 87 9 CONECT 88 11 CONECT 89 11 CONECT 90 12 CONECT 91 14 CONECT 92 16 CONECT 93 17 CONECT 94 17 CONECT 95 18 CONECT 96 19 CONECT 97 21 CONECT 98 23 CONECT 99 24 CONECT 100 24 CONECT 101 25 CONECT 102 26 CONECT 103 27 CONECT 104 28 CONECT 105 30 CONECT 106 32 CONECT 107 32 CONECT 108 33 CONECT 109 34 CONECT 110 35 CONECT 111 36 CONECT 112 37 CONECT 113 38 CONECT 114 39 CONECT 115 40 CONECT 116 41 CONECT 117 42 CONECT 118 43 CONECT 119 45 CONECT 120 47 CONECT 121 48 CONECT 122 48 CONECT 123 49 CONECT 124 50 CONECT 125 51 CONECT 126 52 CONECT 127 53 CONECT 128 54 CONECT 129 55 CONECT 130 56 CONECT 131 57 CONECT 132 58 CONECT 133 58 CONECT 134 60 CONECT 135 60 CONECT 136 60 CONECT 137 61 CONECT 138 62 CONECT 139 62 CONECT 140 63 CONECT 141 64 CONECT 142 66 CONECT 143 66 CONECT 144 66 CONECT 145 69 CONECT 146 69 CONECT 147 70 CONECT 148 70 CONECT 149 71 CONECT 150 72 CONECT 151 72 CONECT 152 72 CONECT 153 73 CONECT 154 73 MASTER 0 0 0 0 0 0 0 0 154 0 326 0 END SMILES for NP0042610 (magueyoside C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])C([H])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0042610 (magueyoside C)InChI=1S/C50H80O24/c1-18-7-8-50(66-16-18)19(2)32-27(74-50)10-23-21-6-5-20-9-26(24(54)12-48(20,3)22(21)11-31(56)49(23,32)4)67-47-43(73-45-38(62)36(60)34(58)28(13-51)68-45)39(63)41(30(15-53)70-47)71-46-40(64)42(35(59)29(14-52)69-46)72-44-37(61)33(57)25(55)17-65-44/h5,18-19,21-47,51-64H,6-17H2,1-4H3/t18-,19+,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 NP0042610 (magueyoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H80O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1065.1660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1064.50395 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,10'R,12'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-10',15'-dioloxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,10'R,12'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-10',15'-dioloxy]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])([H])C4=C([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])[C@]7([H])O[C@@]8(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]([H])(C([H])([H])[H])[C@]7([H])[C@@]6(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([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/C50H80O24/c1-18-7-8-50(66-16-18)19(2)32-27(74-50)10-23-21-6-5-20-9-26(24(54)12-48(20,3)22(21)11-31(56)49(23,32)4)67-47-43(73-45-38(62)36(60)34(58)28(13-51)68-45)39(63)41(30(15-53)70-47)71-46-40(64)42(35(59)29(14-52)69-46)72-44-37(61)33(57)25(55)17-65-44/h5,18-19,21-47,51-64H,6-17H2,1-4H3/t18-,19+,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 | UVJIDHDWUCJSRI-CSRJHMNBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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