Showing NP-Card for dumortierinoside A (methyl) (NP0029152)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:51:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:56:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029152 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | dumortierinoside A (methyl) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | dumortierinoside A (methyl) is found in Isolatocereus dumortieri. dumortierinoside A (methyl) was first documented in 2012 (PMID: 22704889). Based on a literature review very few articles have been published on Dumortierinoside A methyl ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029152 (dumortierinoside A (methyl))
Mrv1652306192122513D
144152 0 0 0 0 999 V2000
-7.7152 0.0227 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1173 -0.4309 -1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0746 0.3342 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 1.3484 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 -0.1861 -2.8816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2028 0.3650 -3.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.3963 -2.5890 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3567 -0.6032 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 -0.1491 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3225 1.3748 -0.2236 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2265 1.9004 0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2300 1.2680 2.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4649 1.8282 2.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 -0.2968 1.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1254 -0.9902 3.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2203 -0.6550 3.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4935 0.8632 4.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4127 1.3453 5.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 1.6370 2.8449 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4133 3.1510 2.9850 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6393 3.4940 3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3970 2.6271 4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 3.1777 5.3566 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8168 3.4917 4.5823 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7694 4.3896 5.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2278 4.0621 5.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 5.8713 5.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 4.2191 6.9502 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1053 2.8065 7.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2101 1.9181 7.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 2.3071 6.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9273 0.8162 6.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4722 0.5630 5.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8248 1.2551 7.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 2.3001 7.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 3.0969 8.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.1229 4.5383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9957 0.4260 3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 -0.8771 1.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1104 -2.3861 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -0.8015 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 -1.7796 -3.2732 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0642 -1.7610 -4.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -2.1151 -4.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2059 -1.0807 -3.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 -1.2398 -2.8283 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5441 -0.1134 -1.8514 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9293 -0.1521 -1.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -1.1965 -4.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4297 -1.4127 -3.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -2.2971 -5.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3327 -2.1557 -6.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -2.2789 -5.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1787 -3.5184 -6.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -3.6973 -6.4815 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2627 -4.4414 -5.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -5.7730 -5.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6220 -6.4300 -4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7766 -6.5860 -6.6015 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2055 -7.8839 -6.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 -5.8504 -7.6781 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1114 -6.5652 -8.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -4.4191 -7.8453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7917 -4.4442 -8.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 -2.1839 -3.8691 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4372 -3.6137 -4.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5167 -1.7196 -2.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7395 -2.1784 -3.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5163 -0.6734 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9814 0.0282 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1515 1.0170 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 0.2360 -3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 0.1983 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 -0.4405 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 1.8352 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 1.7104 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 1.7129 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 2.9905 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 1.1277 3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 2.0801 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 2.7579 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3248 -0.5459 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -2.0781 3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -0.7358 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 -1.1805 4.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9878 -1.1036 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 2.3761 5.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 1.2934 5.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 0.7060 6.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 1.3037 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 3.5948 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 3.6651 3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 4.5567 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 4.1374 5.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 2.5516 4.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 3.9763 3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4057 4.2282 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4789 3.0188 5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9309 4.6935 5.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 6.1623 5.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 6.0638 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 6.5313 5.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7536 4.9154 7.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 4.5044 7.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 2.8076 8.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 2.2360 7.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 0.5412 5.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 0.2474 7.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -0.5046 6.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 0.5489 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 0.8220 3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -0.6496 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -2.9946 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 -2.5499 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 -2.7875 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 -1.3839 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1952 0.2141 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 -1.2123 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 -2.5414 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -3.0670 -3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -2.1968 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 -0.2130 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 0.8666 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 0.5446 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 -0.2226 -4.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -0.9111 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -3.2787 -4.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -2.0627 -5.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 -1.4565 -6.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -2.7363 -6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 -5.7151 -4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -6.4943 -4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -5.8291 -3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -7.4359 -3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -6.7366 -6.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 -8.2841 -7.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 -5.8640 -7.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 -6.2184 -9.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 -3.8838 -8.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 -5.1736 -9.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 -1.7839 -4.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -3.8673 -4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4584 -2.2028 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5602 -3.1089 -3.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
44 53 1 0 0 0 0
53 51 1 0 0 0 0
51 49 1 0 0 0 0
49 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
59 60 1 0 0 0 0
12 14 1 0 0 0 0
19 20 1 0 0 0 0
17 37 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 0 0 0 0
9 8 1 0 0 0 0
9 39 1 0 0 0 0
12 13 1 1 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
19 17 1 0 0 0 0
39 14 1 0 0 0 0
12 11 1 0 0 0 0
22 37 1 0 0 0 0
47 48 1 0 0 0 0
61 62 1 0 0 0 0
63 61 1 0 0 0 0
22 23 1 0 0 0 0
37 33 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
61 59 1 0 0 0 0
37 38 1 6 0 0 0
59 57 1 0 0 0 0
39 40 1 6 0 0 0
57 56 1 0 0 0 0
17 18 1 1 0 0 0
56 55 1 0 0 0 0
39 41 1 0 0 0 0
55 63 1 0 0 0 0
31 35 1 1 0 0 0
55 54 1 0 0 0 0
23 94 1 1 0 0 0
23 31 1 0 0 0 0
7 42 1 0 0 0 0
42 65 1 0 0 0 0
65 67 1 0 0 0 0
67 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
23 24 1 0 0 0 0
31 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 1 0 0 0
67 68 1 0 0 0 0
25 27 1 0 0 0 0
65 66 1 0 0 0 0
29 30 1 0 0 0 0
42 43 1 0 0 0 0
33 34 1 0 0 0 0
35 34 1 0 0 0 0
35 36 2 0 0 0 0
57 58 1 0 0 0 0
3 4 2 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
63 64 1 0 0 0 0
46 47 1 0 0 0 0
44 43 1 0 0 0 0
5 3 1 0 0 0 0
7 8 1 0 0 0 0
64140 1 0 0 0 0
63139 1 6 0 0 0
57131 1 1 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
58134 1 0 0 0 0
55130 1 6 0 0 0
59135 1 6 0 0 0
60136 1 0 0 0 0
61137 1 1 0 0 0
62138 1 0 0 0 0
44120 1 1 0 0 0
49125 1 6 0 0 0
50126 1 0 0 0 0
51127 1 1 0 0 0
52128 1 0 0 0 0
53129 1 6 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
46121 1 1 0 0 0
48124 1 0 0 0 0
7 73 1 1 0 0 0
67143 1 1 0 0 0
68144 1 0 0 0 0
65141 1 6 0 0 0
66142 1 0 0 0 0
42119 1 1 0 0 0
5 72 1 6 0 0 0
10 75 1 0 0 0 0
10 76 1 0 0 0 0
9 74 1 6 0 0 0
11 77 1 0 0 0 0
11 78 1 0 0 0 0
14 82 1 6 0 0 0
15 83 1 0 0 0 0
15 84 1 0 0 0 0
19 90 1 6 0 0 0
21 93 1 0 0 0 0
20 91 1 0 0 0 0
20 92 1 0 0 0 0
13 79 1 0 0 0 0
13 80 1 0 0 0 0
13 81 1 0 0 0 0
33109 1 6 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
40113 1 0 0 0 0
40114 1 0 0 0 0
40115 1 0 0 0 0
18 87 1 0 0 0 0
18 88 1 0 0 0 0
18 89 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
41118 1 0 0 0 0
16 85 1 0 0 0 0
16 86 1 0 0 0 0
29105 1 1 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
30106 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
M END
3D MOL for NP0029152 (dumortierinoside A (methyl))
RDKit 3D
144152 0 0 0 0 0 0 0 0999 V2000
-7.7152 0.0227 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1173 -0.4309 -1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0746 0.3342 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 1.3484 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 -0.1861 -2.8816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2028 0.3650 -3.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.3963 -2.5890 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3567 -0.6032 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 -0.1491 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3225 1.3748 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 1.9004 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 1.2680 2.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4649 1.8282 2.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 -0.2968 1.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1254 -0.9902 3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 -0.6550 3.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 0.8632 4.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4127 1.3453 5.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 1.6370 2.8449 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4133 3.1510 2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 3.4940 3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3970 2.6271 4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 3.1777 5.3566 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8168 3.4917 4.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7694 4.3896 5.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2278 4.0621 5.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 5.8713 5.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 4.2191 6.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 2.8065 7.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2101 1.9181 7.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 2.3071 6.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9273 0.8162 6.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 0.5630 5.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8248 1.2551 7.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 2.3001 7.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 3.0969 8.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.1229 4.5383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9957 0.4260 3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 -0.8771 1.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1104 -2.3861 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -0.8015 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 -1.7796 -3.2732 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0642 -1.7610 -4.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -2.1151 -4.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2059 -1.0807 -3.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 -1.2398 -2.8283 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5441 -0.1134 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9293 -0.1521 -1.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -1.1965 -4.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4297 -1.4127 -3.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -2.2971 -5.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3327 -2.1557 -6.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -2.2789 -5.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1787 -3.5184 -6.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -3.6973 -6.4815 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2627 -4.4414 -5.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -5.7730 -5.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6220 -6.4300 -4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7766 -6.5860 -6.6015 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2055 -7.8839 -6.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 -5.8504 -7.6781 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1114 -6.5652 -8.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -4.4191 -7.8453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7917 -4.4442 -8.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 -2.1839 -3.8691 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4372 -3.6137 -4.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5167 -1.7196 -2.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7395 -2.1784 -3.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5163 -0.6734 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9814 0.0282 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1515 1.0170 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 0.2360 -3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 0.1983 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 -0.4405 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 1.8352 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 1.7104 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 1.7129 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 2.9905 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 1.1277 3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 2.0801 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 2.7579 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3248 -0.5459 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -2.0781 3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -0.7358 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 -1.1805 4.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9878 -1.1036 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 2.3761 5.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 1.2934 5.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 0.7060 6.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 1.3037 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 3.5948 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 3.6651 3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 4.5567 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 4.1374 5.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 2.5516 4.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 3.9763 3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4057 4.2282 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4789 3.0188 5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9309 4.6935 5.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 6.1623 5.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 6.0638 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 6.5313 5.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7536 4.9154 7.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 4.5044 7.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 2.8076 8.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 2.2360 7.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 0.5412 5.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 0.2474 7.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -0.5046 6.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 0.5489 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 0.8220 3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -0.6496 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -2.9946 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 -2.5499 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 -2.7875 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 -1.3839 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1952 0.2141 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 -1.2123 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 -2.5414 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -3.0670 -3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -2.1968 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 -0.2130 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 0.8666 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 0.5446 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 -0.2226 -4.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -0.9111 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -3.2787 -4.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -2.0627 -5.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 -1.4565 -6.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -2.7363 -6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 -5.7151 -4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -6.4943 -4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -5.8291 -3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -7.4359 -3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -6.7366 -6.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 -8.2841 -7.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 -5.8640 -7.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 -6.2184 -9.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 -3.8838 -8.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 -5.1736 -9.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 -1.7839 -4.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -3.8673 -4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4584 -2.2028 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5602 -3.1089 -3.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
44 53 1 0
53 51 1 0
51 49 1 0
49 46 1 0
46 45 1 0
45 44 1 0
49 50 1 0
51 52 1 0
53 54 1 0
59 60 1 0
12 14 1 0
19 20 1 0
17 37 1 0
22 21 2 0
21 20 1 0
10 9 1 0
10 11 1 0
9 8 1 0
9 39 1 0
12 13 1 1
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
39 14 1 0
12 11 1 0
22 37 1 0
47 48 1 0
61 62 1 0
63 61 1 0
22 23 1 0
37 33 1 0
33 32 1 0
32 31 1 0
61 59 1 0
37 38 1 6
59 57 1 0
39 40 1 6
57 56 1 0
17 18 1 1
56 55 1 0
39 41 1 0
55 63 1 0
31 35 1 1
55 54 1 0
23 94 1 1
23 31 1 0
7 42 1 0
42 65 1 0
65 67 1 0
67 5 1 0
5 6 1 0
6 7 1 0
23 24 1 0
31 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
25 26 1 1
67 68 1 0
25 27 1 0
65 66 1 0
29 30 1 0
42 43 1 0
33 34 1 0
35 34 1 0
35 36 2 0
57 58 1 0
3 4 2 0
3 2 1 0
2 1 1 0
63 64 1 0
46 47 1 0
44 43 1 0
5 3 1 0
7 8 1 0
64140 1 0
63139 1 6
57131 1 1
58132 1 0
58133 1 0
58134 1 0
55130 1 6
59135 1 6
60136 1 0
61137 1 1
62138 1 0
44120 1 1
49125 1 6
50126 1 0
51127 1 1
52128 1 0
53129 1 6
47122 1 0
47123 1 0
46121 1 1
48124 1 0
7 73 1 1
67143 1 1
68144 1 0
65141 1 6
66142 1 0
42119 1 1
5 72 1 6
10 75 1 0
10 76 1 0
9 74 1 6
11 77 1 0
11 78 1 0
14 82 1 6
15 83 1 0
15 84 1 0
19 90 1 6
21 93 1 0
20 91 1 0
20 92 1 0
13 79 1 0
13 80 1 0
13 81 1 0
33109 1 6
32107 1 0
32108 1 0
38110 1 0
38111 1 0
38112 1 0
40113 1 0
40114 1 0
40115 1 0
18 87 1 0
18 88 1 0
18 89 1 0
41116 1 0
41117 1 0
41118 1 0
16 85 1 0
16 86 1 0
29105 1 1
28103 1 0
28104 1 0
24 95 1 0
24 96 1 0
26 97 1 0
26 98 1 0
26 99 1 0
27100 1 0
27101 1 0
27102 1 0
30106 1 0
1 69 1 0
1 70 1 0
1 71 1 0
M END
3D SDF for NP0029152 (dumortierinoside A (methyl))
Mrv1652306192122513D
144152 0 0 0 0 999 V2000
-7.7152 0.0227 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1173 -0.4309 -1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0746 0.3342 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 1.3484 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 -0.1861 -2.8816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2028 0.3650 -3.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.3963 -2.5890 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3567 -0.6032 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 -0.1491 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3225 1.3748 -0.2236 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2265 1.9004 0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2300 1.2680 2.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4649 1.8282 2.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 -0.2968 1.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1254 -0.9902 3.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2203 -0.6550 3.9867 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4935 0.8632 4.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4127 1.3453 5.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 1.6370 2.8449 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4133 3.1510 2.9850 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6393 3.4940 3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3970 2.6271 4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 3.1777 5.3566 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8168 3.4917 4.5823 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7694 4.3896 5.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2278 4.0621 5.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 5.8713 5.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 4.2191 6.9502 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1053 2.8065 7.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2101 1.9181 7.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 2.3071 6.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9273 0.8162 6.2866 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4722 0.5630 5.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8248 1.2551 7.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 2.3001 7.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 3.0969 8.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.1229 4.5383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9957 0.4260 3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 -0.8771 1.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1104 -2.3861 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -0.8015 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 -1.7796 -3.2732 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0642 -1.7610 -4.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -2.1151 -4.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2059 -1.0807 -3.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 -1.2398 -2.8283 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5441 -0.1134 -1.8514 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9293 -0.1521 -1.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -1.1965 -4.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4297 -1.4127 -3.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -2.2971 -5.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3327 -2.1557 -6.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -2.2789 -5.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1787 -3.5184 -6.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -3.6973 -6.4815 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2627 -4.4414 -5.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -5.7730 -5.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6220 -6.4300 -4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7766 -6.5860 -6.6015 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2055 -7.8839 -6.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 -5.8504 -7.6781 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1114 -6.5652 -8.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -4.4191 -7.8453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7917 -4.4442 -8.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 -2.1839 -3.8691 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4372 -3.6137 -4.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5167 -1.7196 -2.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7395 -2.1784 -3.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5163 -0.6734 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9814 0.0282 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1515 1.0170 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 0.2360 -3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 0.1983 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 -0.4405 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 1.8352 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 1.7104 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 1.7129 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 2.9905 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 1.1277 3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 2.0801 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 2.7579 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3248 -0.5459 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -2.0781 3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -0.7358 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 -1.1805 4.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9878 -1.1036 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 2.3761 5.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 1.2934 5.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 0.7060 6.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 1.3037 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 3.5948 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 3.6651 3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 4.5567 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 4.1374 5.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 2.5516 4.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 3.9763 3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4057 4.2282 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4789 3.0188 5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9309 4.6935 5.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 6.1623 5.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 6.0638 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 6.5313 5.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7536 4.9154 7.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 4.5044 7.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 2.8076 8.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 2.2360 7.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 0.5412 5.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 0.2474 7.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -0.5046 6.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 0.5489 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 0.8220 3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -0.6496 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -2.9946 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 -2.5499 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 -2.7875 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 -1.3839 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1952 0.2141 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 -1.2123 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 -2.5414 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -3.0670 -3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -2.1968 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 -0.2130 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 0.8666 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 0.5446 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 -0.2226 -4.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -0.9111 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -3.2787 -4.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -2.0627 -5.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 -1.4565 -6.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -2.7363 -6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 -5.7151 -4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -6.4943 -4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -5.8291 -3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -7.4359 -3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -6.7366 -6.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 -8.2841 -7.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 -5.8640 -7.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 -6.2184 -9.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 -3.8838 -8.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 -5.1736 -9.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 -1.7839 -4.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -3.8673 -4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4584 -2.2028 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5602 -3.1089 -3.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
44 53 1 0 0 0 0
53 51 1 0 0 0 0
51 49 1 0 0 0 0
49 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
59 60 1 0 0 0 0
12 14 1 0 0 0 0
19 20 1 0 0 0 0
17 37 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 0 0 0 0
9 8 1 0 0 0 0
9 39 1 0 0 0 0
12 13 1 1 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
19 17 1 0 0 0 0
39 14 1 0 0 0 0
12 11 1 0 0 0 0
22 37 1 0 0 0 0
47 48 1 0 0 0 0
61 62 1 0 0 0 0
63 61 1 0 0 0 0
22 23 1 0 0 0 0
37 33 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
61 59 1 0 0 0 0
37 38 1 6 0 0 0
59 57 1 0 0 0 0
39 40 1 6 0 0 0
57 56 1 0 0 0 0
17 18 1 1 0 0 0
56 55 1 0 0 0 0
39 41 1 0 0 0 0
55 63 1 0 0 0 0
31 35 1 1 0 0 0
55 54 1 0 0 0 0
23 94 1 1 0 0 0
23 31 1 0 0 0 0
7 42 1 0 0 0 0
42 65 1 0 0 0 0
65 67 1 0 0 0 0
67 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
23 24 1 0 0 0 0
31 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 1 0 0 0
67 68 1 0 0 0 0
25 27 1 0 0 0 0
65 66 1 0 0 0 0
29 30 1 0 0 0 0
42 43 1 0 0 0 0
33 34 1 0 0 0 0
35 34 1 0 0 0 0
35 36 2 0 0 0 0
57 58 1 0 0 0 0
3 4 2 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
63 64 1 0 0 0 0
46 47 1 0 0 0 0
44 43 1 0 0 0 0
5 3 1 0 0 0 0
7 8 1 0 0 0 0
64140 1 0 0 0 0
63139 1 6 0 0 0
57131 1 1 0 0 0
58132 1 0 0 0 0
58133 1 0 0 0 0
58134 1 0 0 0 0
55130 1 6 0 0 0
59135 1 6 0 0 0
60136 1 0 0 0 0
61137 1 1 0 0 0
62138 1 0 0 0 0
44120 1 1 0 0 0
49125 1 6 0 0 0
50126 1 0 0 0 0
51127 1 1 0 0 0
52128 1 0 0 0 0
53129 1 6 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
46121 1 1 0 0 0
48124 1 0 0 0 0
7 73 1 1 0 0 0
67143 1 1 0 0 0
68144 1 0 0 0 0
65141 1 6 0 0 0
66142 1 0 0 0 0
42119 1 1 0 0 0
5 72 1 6 0 0 0
10 75 1 0 0 0 0
10 76 1 0 0 0 0
9 74 1 6 0 0 0
11 77 1 0 0 0 0
11 78 1 0 0 0 0
14 82 1 6 0 0 0
15 83 1 0 0 0 0
15 84 1 0 0 0 0
19 90 1 6 0 0 0
21 93 1 0 0 0 0
20 91 1 0 0 0 0
20 92 1 0 0 0 0
13 79 1 0 0 0 0
13 80 1 0 0 0 0
13 81 1 0 0 0 0
33109 1 6 0 0 0
32107 1 0 0 0 0
32108 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
40113 1 0 0 0 0
40114 1 0 0 0 0
40115 1 0 0 0 0
18 87 1 0 0 0 0
18 88 1 0 0 0 0
18 89 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
41118 1 0 0 0 0
16 85 1 0 0 0 0
16 86 1 0 0 0 0
29105 1 1 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
26 99 1 0 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
30106 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
M END
> <DATABASE_ID>
NP0029152
> <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])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]66C(=O)O[C@]([H])(C6([H])[H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H76O19/c1-20-29(52)31(54)35(58)40(62-20)67-37-32(55)30(53)23(19-50)63-41(37)68-38-34(57)33(56)36(39(59)61-9)66-42(38)64-27-13-14-46(6)24(45(27,4)5)12-15-47(7)25(46)11-10-21-22-16-44(2,3)17-26(51)49(22)18-28(48(21,47)8)65-43(49)60/h10,20,22-38,40-42,50-58H,11-19H2,1-9H3/t20-,22-,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,46-,47+,48-,49-/m0/s1
> <INCHI_KEY>
BSAJSBIMAAMTCW-KMOKQNOLSA-N
> <FORMULA>
C49H76O19
> <MOLECULAR_WEIGHT>
969.128
> <EXACT_MASS>
968.498080227
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
103.09484391969707
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S,3S,4S,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0^{1,6}.0^{7,20}.0^{10,19}.0^{11,16}]tetracos-7-en-14-yl]oxy}oxane-2-carboxylate
> <ALOGPS_LOGP>
2.25
> <JCHEM_LOGP>
0.9982540476666679
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.472554646905454
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.98197874841665
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0546795845295502
> <JCHEM_POLAR_SURFACE_AREA>
290.04999999999995
> <JCHEM_REFRACTIVITY>
233.49600000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.49e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,4S,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0^{1,6}.0^{7,20}.0^{10,19}.0^{11,16}]tetracos-7-en-14-yl]oxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029152 (dumortierinoside A (methyl))
RDKit 3D
144152 0 0 0 0 0 0 0 0999 V2000
-7.7152 0.0227 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1173 -0.4309 -1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0746 0.3342 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6911 1.3484 -0.9747 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 -0.1861 -2.8816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2028 0.3650 -3.1551 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.3963 -2.5890 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3567 -0.6032 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 -0.1491 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3225 1.3748 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2265 1.9004 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 1.2680 2.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4649 1.8282 2.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2587 -0.2968 1.9659 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1254 -0.9902 3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 -0.6550 3.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 0.8632 4.1812 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4127 1.3453 5.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 1.6370 2.8449 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4133 3.1510 2.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 3.4940 3.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3970 2.6271 4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 3.1777 5.3566 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8168 3.4917 4.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7694 4.3896 5.4199 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2278 4.0621 5.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 5.8713 5.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5344 4.2191 6.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 2.8065 7.3687 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2101 1.9181 7.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8697 2.3071 6.5953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9273 0.8162 6.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4722 0.5630 5.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8248 1.2551 7.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 2.3001 7.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 3.0969 8.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.1229 4.5383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9957 0.4260 3.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 -0.8771 1.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1104 -2.3861 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -0.8015 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 -1.7796 -3.2732 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0642 -1.7610 -4.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -2.1151 -4.0111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2059 -1.0807 -3.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1697 -1.2398 -2.8283 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5441 -0.1134 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9293 -0.1521 -1.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -1.1965 -4.0891 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4297 -1.4127 -3.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -2.2971 -5.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3327 -2.1557 -6.2774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -2.2789 -5.3305 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1787 -3.5184 -6.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -3.6973 -6.4815 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2627 -4.4414 -5.5060 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7615 -5.7730 -5.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6220 -6.4300 -4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7766 -6.5860 -6.6015 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2055 -7.8839 -6.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 -5.8504 -7.6781 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1114 -6.5652 -8.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -4.4191 -7.8453 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7917 -4.4442 -8.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 -2.1839 -3.8691 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4372 -3.6137 -4.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5167 -1.7196 -2.9912 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7395 -2.1784 -3.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5163 -0.6734 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9814 0.0282 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1515 1.0170 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 0.2360 -3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 0.1983 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3426 -0.4405 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 1.8352 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3106 1.7104 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 1.7129 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3286 2.9905 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 1.1277 3.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 2.0801 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2501 2.7579 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3248 -0.5459 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -2.0781 3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9491 -0.7358 4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 -1.1805 4.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9878 -1.1036 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 2.3761 5.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 1.2934 5.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3018 0.7060 6.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8897 1.3037 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 3.5948 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 3.6651 3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 4.5567 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 4.1374 5.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 2.5516 4.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 3.9763 3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4057 4.2282 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4789 3.0188 5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9309 4.6935 5.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 6.1623 5.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 6.0638 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1725 6.5313 5.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7536 4.9154 7.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 4.5044 7.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9061 2.8076 8.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 2.2360 7.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 0.5412 5.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 0.2474 7.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -0.5046 6.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 0.5489 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 0.8220 3.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -0.6496 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -2.9946 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 -2.5499 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 -2.7875 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5113 -1.3839 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1952 0.2141 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 -1.2123 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6774 -2.5414 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -3.0670 -3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -2.1968 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 -0.2130 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 0.8666 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 0.5446 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 -0.2226 -4.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -0.9111 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -3.2787 -4.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2666 -2.0627 -5.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1397 -1.4565 -6.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 -2.7363 -6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 -5.7151 -4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -6.4943 -4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -5.8291 -3.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2672 -7.4359 -3.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -6.7366 -6.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1667 -8.2841 -7.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0922 -5.8640 -7.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4255 -6.2184 -9.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 -3.8838 -8.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7817 -5.1736 -9.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 -1.7839 -4.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -3.8673 -4.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4584 -2.2028 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5602 -3.1089 -3.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
44 53 1 0
53 51 1 0
51 49 1 0
49 46 1 0
46 45 1 0
45 44 1 0
49 50 1 0
51 52 1 0
53 54 1 0
59 60 1 0
12 14 1 0
19 20 1 0
17 37 1 0
22 21 2 0
21 20 1 0
10 9 1 0
10 11 1 0
9 8 1 0
9 39 1 0
12 13 1 1
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
39 14 1 0
12 11 1 0
22 37 1 0
47 48 1 0
61 62 1 0
63 61 1 0
22 23 1 0
37 33 1 0
33 32 1 0
32 31 1 0
61 59 1 0
37 38 1 6
59 57 1 0
39 40 1 6
57 56 1 0
17 18 1 1
56 55 1 0
39 41 1 0
55 63 1 0
31 35 1 1
55 54 1 0
23 94 1 1
23 31 1 0
7 42 1 0
42 65 1 0
65 67 1 0
67 5 1 0
5 6 1 0
6 7 1 0
23 24 1 0
31 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
25 26 1 1
67 68 1 0
25 27 1 0
65 66 1 0
29 30 1 0
42 43 1 0
33 34 1 0
35 34 1 0
35 36 2 0
57 58 1 0
3 4 2 0
3 2 1 0
2 1 1 0
63 64 1 0
46 47 1 0
44 43 1 0
5 3 1 0
7 8 1 0
64140 1 0
63139 1 6
57131 1 1
58132 1 0
58133 1 0
58134 1 0
55130 1 6
59135 1 6
60136 1 0
61137 1 1
62138 1 0
44120 1 1
49125 1 6
50126 1 0
51127 1 1
52128 1 0
53129 1 6
47122 1 0
47123 1 0
46121 1 1
48124 1 0
7 73 1 1
67143 1 1
68144 1 0
65141 1 6
66142 1 0
42119 1 1
5 72 1 6
10 75 1 0
10 76 1 0
9 74 1 6
11 77 1 0
11 78 1 0
14 82 1 6
15 83 1 0
15 84 1 0
19 90 1 6
21 93 1 0
20 91 1 0
20 92 1 0
13 79 1 0
13 80 1 0
13 81 1 0
33109 1 6
32107 1 0
32108 1 0
38110 1 0
38111 1 0
38112 1 0
40113 1 0
40114 1 0
40115 1 0
18 87 1 0
18 88 1 0
18 89 1 0
41116 1 0
41117 1 0
41118 1 0
16 85 1 0
16 86 1 0
29105 1 1
28103 1 0
28104 1 0
24 95 1 0
24 96 1 0
26 97 1 0
26 98 1 0
26 99 1 0
27100 1 0
27101 1 0
27102 1 0
30106 1 0
1 69 1 0
1 70 1 0
1 71 1 0
M END
PDB for NP0029152 (dumortierinoside A (methyl))HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -7.715 0.023 0.097 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.117 -0.431 -1.117 0.00 0.00 O+0 HETATM 3 C UNK 0 -6.075 0.334 -1.550 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.691 1.348 -0.975 0.00 0.00 O+0 HETATM 5 C UNK 0 -5.504 -0.186 -2.882 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.203 0.365 -3.155 0.00 0.00 O+0 HETATM 7 C UNK 0 -3.130 -0.396 -2.589 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.357 -0.603 -1.193 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.294 -0.149 -0.351 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.322 1.375 -0.224 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.226 1.900 0.701 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.230 1.268 2.126 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.465 1.828 2.876 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.259 -0.297 1.966 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.125 -0.990 3.337 0.00 0.00 C+0 HETATM 16 C UNK 0 0.220 -0.655 3.987 0.00 0.00 C+0 HETATM 17 C UNK 0 0.494 0.863 4.181 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.413 1.345 5.347 0.00 0.00 C+0 HETATM 19 C UNK 0 0.145 1.637 2.845 0.00 0.00 C+0 HETATM 20 C UNK 0 0.413 3.151 2.985 0.00 0.00 C+0 HETATM 21 C UNK 0 1.639 3.494 3.777 0.00 0.00 C+0 HETATM 22 C UNK 0 2.397 2.627 4.476 0.00 0.00 C+0 HETATM 23 C UNK 0 3.528 3.178 5.357 0.00 0.00 C+0 HETATM 24 C UNK 0 4.817 3.492 4.582 0.00 0.00 C+0 HETATM 25 C UNK 0 5.769 4.390 5.420 0.00 0.00 C+0 HETATM 26 C UNK 0 7.228 4.062 5.047 0.00 0.00 C+0 HETATM 27 C UNK 0 5.523 5.871 5.062 0.00 0.00 C+0 HETATM 28 C UNK 0 5.534 4.219 6.950 0.00 0.00 C+0 HETATM 29 C UNK 0 5.105 2.807 7.369 0.00 0.00 C+0 HETATM 30 O UNK 0 6.210 1.918 7.176 0.00 0.00 O+0 HETATM 31 C UNK 0 3.870 2.307 6.595 0.00 0.00 C+0 HETATM 32 C UNK 0 3.927 0.816 6.287 0.00 0.00 C+0 HETATM 33 C UNK 0 2.472 0.563 5.957 0.00 0.00 C+0 HETATM 34 O UNK 0 1.825 1.255 7.044 0.00 0.00 O+0 HETATM 35 C UNK 0 2.621 2.300 7.446 0.00 0.00 C+0 HETATM 36 O UNK 0 2.328 3.097 8.321 0.00 0.00 O+0 HETATM 37 C UNK 0 2.066 1.123 4.538 0.00 0.00 C+0 HETATM 38 C UNK 0 2.996 0.426 3.492 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.380 -0.877 1.029 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.110 -2.386 0.762 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.801 -0.802 1.624 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.999 -1.780 -3.273 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.064 -1.761 -4.371 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.721 -2.115 -4.011 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.206 -1.081 -3.174 0.00 0.00 O+0 HETATM 46 C UNK 0 1.170 -1.240 -2.828 0.00 0.00 C+0 HETATM 47 C UNK 0 1.544 -0.113 -1.851 0.00 0.00 C+0 HETATM 48 O UNK 0 2.929 -0.152 -1.521 0.00 0.00 O+0 HETATM 49 C UNK 0 2.039 -1.196 -4.089 0.00 0.00 C+0 HETATM 50 O UNK 0 3.430 -1.413 -3.813 0.00 0.00 O+0 HETATM 51 C UNK 0 1.595 -2.297 -5.048 0.00 0.00 C+0 HETATM 52 O UNK 0 2.333 -2.156 -6.277 0.00 0.00 O+0 HETATM 53 C UNK 0 0.087 -2.279 -5.330 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.179 -3.518 -6.025 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.513 -3.697 -6.481 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.263 -4.441 -5.506 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.762 -5.773 -5.300 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.622 -6.430 -4.225 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.777 -6.586 -6.601 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.206 -7.884 -6.405 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.973 -5.850 -7.678 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.111 -6.565 -8.922 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.483 -4.419 -7.845 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.792 -4.444 -8.439 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.354 -2.184 -3.869 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.437 -3.614 -4.009 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.517 -1.720 -2.991 0.00 0.00 C+0 HETATM 68 O UNK 0 -6.739 -2.178 -3.593 0.00 0.00 O+0 HETATM 69 H UNK 0 -8.516 -0.673 0.361 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.981 0.028 0.909 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.152 1.017 -0.040 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.168 0.236 -3.647 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.229 0.198 -2.764 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.343 -0.441 -0.812 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.192 1.835 -1.210 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.311 1.710 0.104 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.260 1.713 0.217 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.329 2.990 0.770 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.880 1.128 3.602 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.288 2.080 2.202 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.250 2.758 3.406 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.325 -0.546 1.434 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.157 -2.078 3.225 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.949 -0.736 4.009 0.00 0.00 H+0 HETATM 85 H UNK 0 0.287 -1.181 4.947 0.00 0.00 H+0 HETATM 86 H UNK 0 0.988 -1.104 3.348 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.202 2.376 5.646 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.473 1.293 5.113 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.302 0.706 6.228 0.00 0.00 H+0 HETATM 90 H UNK 0 0.890 1.304 2.112 0.00 0.00 H+0 HETATM 91 H UNK 0 0.529 3.595 1.990 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.425 3.665 3.462 0.00 0.00 H+0 HETATM 93 H UNK 0 1.879 4.557 3.804 0.00 0.00 H+0 HETATM 94 H UNK 0 3.144 4.137 5.739 0.00 0.00 H+0 HETATM 95 H UNK 0 5.320 2.552 4.325 0.00 0.00 H+0 HETATM 96 H UNK 0 4.589 3.976 3.624 0.00 0.00 H+0 HETATM 97 H UNK 0 7.406 4.228 3.978 0.00 0.00 H+0 HETATM 98 H UNK 0 7.479 3.019 5.260 0.00 0.00 H+0 HETATM 99 H UNK 0 7.931 4.694 5.601 0.00 0.00 H+0 HETATM 100 H UNK 0 4.485 6.162 5.260 0.00 0.00 H+0 HETATM 101 H UNK 0 5.724 6.064 4.002 0.00 0.00 H+0 HETATM 102 H UNK 0 6.173 6.531 5.649 0.00 0.00 H+0 HETATM 103 H UNK 0 4.754 4.915 7.285 0.00 0.00 H+0 HETATM 104 H UNK 0 6.446 4.504 7.491 0.00 0.00 H+0 HETATM 105 H UNK 0 4.906 2.808 8.447 0.00 0.00 H+0 HETATM 106 H UNK 0 6.942 2.236 7.735 0.00 0.00 H+0 HETATM 107 H UNK 0 4.640 0.541 5.508 0.00 0.00 H+0 HETATM 108 H UNK 0 4.197 0.247 7.188 0.00 0.00 H+0 HETATM 109 H UNK 0 2.244 -0.505 6.038 0.00 0.00 H+0 HETATM 110 H UNK 0 2.664 0.549 2.459 0.00 0.00 H+0 HETATM 111 H UNK 0 4.016 0.822 3.507 0.00 0.00 H+0 HETATM 112 H UNK 0 3.075 -0.650 3.685 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.263 -2.995 1.659 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.086 -2.550 0.410 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.787 -2.788 -0.001 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.511 -1.384 1.025 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.195 0.214 1.657 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.833 -1.212 2.638 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.677 -2.541 -2.551 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.733 -3.067 -3.465 0.00 0.00 H+0 HETATM 121 H UNK 0 1.317 -2.197 -2.310 0.00 0.00 H+0 HETATM 122 H UNK 0 0.965 -0.213 -0.928 0.00 0.00 H+0 HETATM 123 H UNK 0 1.310 0.867 -2.282 0.00 0.00 H+0 HETATM 124 H UNK 0 3.078 0.545 -0.854 0.00 0.00 H+0 HETATM 125 H UNK 0 1.953 -0.223 -4.587 0.00 0.00 H+0 HETATM 126 H UNK 0 3.636 -0.911 -2.993 0.00 0.00 H+0 HETATM 127 H UNK 0 1.884 -3.279 -4.649 0.00 0.00 H+0 HETATM 128 H UNK 0 3.267 -2.063 -5.999 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.140 -1.456 -6.022 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.018 -2.736 -6.627 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.740 -5.715 -4.903 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.667 -6.494 -4.546 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.610 -5.829 -3.309 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.267 -7.436 -3.982 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.807 -6.737 -6.946 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.167 -8.284 -7.296 0.00 0.00 H+0 HETATM 137 H UNK 0 0.092 -5.864 -7.417 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.426 -6.218 -9.523 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.831 -3.884 -8.545 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.782 -5.174 -9.090 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.474 -1.784 -4.885 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.707 -3.867 -4.617 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.458 -2.203 -2.008 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.560 -3.109 -3.842 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 3 1 CONECT 3 4 2 5 CONECT 4 3 CONECT 5 67 6 3 72 CONECT 6 5 7 CONECT 7 42 6 8 73 CONECT 8 9 7 CONECT 9 10 8 39 74 CONECT 10 9 11 75 76 CONECT 11 10 12 77 78 CONECT 12 14 13 19 11 CONECT 13 12 79 80 81 CONECT 14 12 15 39 82 CONECT 15 14 16 83 84 CONECT 16 15 17 85 86 CONECT 17 37 16 19 18 CONECT 18 17 87 88 89 CONECT 19 20 12 17 90 CONECT 20 19 21 91 92 CONECT 21 22 20 93 CONECT 22 21 37 23 CONECT 23 22 94 31 24 CONECT 24 23 25 95 96 CONECT 25 28 24 26 27 CONECT 26 25 97 98 99 CONECT 27 25 100 101 102 CONECT 28 29 25 103 104 CONECT 29 31 28 30 105 CONECT 30 29 106 CONECT 31 32 35 23 29 CONECT 32 33 31 107 108 CONECT 33 37 32 34 109 CONECT 34 33 35 CONECT 35 31 34 36 CONECT 36 35 CONECT 37 17 22 33 38 CONECT 38 37 110 111 112 CONECT 39 9 14 40 41 CONECT 40 39 113 114 115 CONECT 41 39 116 117 118 CONECT 42 7 65 43 119 CONECT 43 42 44 CONECT 44 53 45 43 120 CONECT 45 46 44 CONECT 46 49 45 47 121 CONECT 47 48 46 122 123 CONECT 48 47 124 CONECT 49 51 46 50 125 CONECT 50 49 126 CONECT 51 53 49 52 127 CONECT 52 51 128 CONECT 53 44 51 54 129 CONECT 54 53 55 CONECT 55 56 63 54 130 CONECT 56 57 55 CONECT 57 59 56 58 131 CONECT 58 57 132 133 134 CONECT 59 60 61 57 135 CONECT 60 59 136 CONECT 61 62 63 59 137 CONECT 62 61 138 CONECT 63 61 55 64 139 CONECT 64 63 140 CONECT 65 42 67 66 141 CONECT 66 65 142 CONECT 67 65 5 68 143 CONECT 68 67 144 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 5 CONECT 73 7 CONECT 74 9 CONECT 75 10 CONECT 76 10 CONECT 77 11 CONECT 78 11 CONECT 79 13 CONECT 80 13 CONECT 81 13 CONECT 82 14 CONECT 83 15 CONECT 84 15 CONECT 85 16 CONECT 86 16 CONECT 87 18 CONECT 88 18 CONECT 89 18 CONECT 90 19 CONECT 91 20 CONECT 92 20 CONECT 93 21 CONECT 94 23 CONECT 95 24 CONECT 96 24 CONECT 97 26 CONECT 98 26 CONECT 99 26 CONECT 100 27 CONECT 101 27 CONECT 102 27 CONECT 103 28 CONECT 104 28 CONECT 105 29 CONECT 106 30 CONECT 107 32 CONECT 108 32 CONECT 109 33 CONECT 110 38 CONECT 111 38 CONECT 112 38 CONECT 113 40 CONECT 114 40 CONECT 115 40 CONECT 116 41 CONECT 117 41 CONECT 118 41 CONECT 119 42 CONECT 120 44 CONECT 121 46 CONECT 122 47 CONECT 123 47 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 52 CONECT 129 53 CONECT 130 55 CONECT 131 57 CONECT 132 58 CONECT 133 58 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 66 CONECT 143 67 CONECT 144 68 MASTER 0 0 0 0 0 0 0 0 144 0 304 0 END SMILES for NP0029152 (dumortierinoside A (methyl))[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]66C(=O)O[C@]([H])(C6([H])[H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0029152 (dumortierinoside A (methyl))InChI=1S/C49H76O19/c1-20-29(52)31(54)35(58)40(62-20)67-37-32(55)30(53)23(19-50)63-41(37)68-38-34(57)33(56)36(39(59)61-9)66-42(38)64-27-13-14-46(6)24(45(27,4)5)12-15-47(7)25(46)11-10-21-22-16-44(2,3)17-26(51)49(22)18-28(48(21,47)8)65-43(49)60/h10,20,22-38,40-42,50-58H,11-19H2,1-9H3/t20-,22-,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,46-,47+,48-,49-/m0/s1 3D Structure for NP0029152 (dumortierinoside A (methyl)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H76O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 969.1280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 968.49808 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2S,3S,4S,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0^{1,6}.0^{7,20}.0^{10,19}.0^{11,16}]tetracos-7-en-14-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (2S,3S,4S,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0^{1,6}.0^{7,20}.0^{10,19}.0^{11,16}]tetracos-7-en-14-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]66C(=O)O[C@]([H])(C6([H])[H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H76O19/c1-20-29(52)31(54)35(58)40(62-20)67-37-32(55)30(53)23(19-50)63-41(37)68-38-34(57)33(56)36(39(59)61-9)66-42(38)64-27-13-14-46(6)24(45(27,4)5)12-15-47(7)25(46)11-10-21-22-16-44(2,3)17-26(51)49(22)18-28(48(21,47)8)65-43(49)60/h10,20,22-38,40-42,50-58H,11-19H2,1-9H3/t20-,22-,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,46-,47+,48-,49-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BSAJSBIMAAMTCW-KMOKQNOLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10235699 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21603506 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
