Showing NP-Card for verbesinoside E (NP0034460)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:11:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034460 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | verbesinoside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Verbesinoside E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. verbesinoside E is found in Verbesina virginica. verbesinoside E was first documented in 2009 (Xu, W. -H., et al.). Based on a literature review very few articles have been published on Verbesinoside E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034460 (verbesinoside E)
Mrv1652306202120113D
155164 0 0 0 0 999 V2000
15.6099 9.4268 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6142 9.4222 0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4459 8.7713 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4981 8.7988 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2576 8.1717 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9493 7.4943 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 6.8431 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9512 6.2161 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6619 5.5778 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1517 5.5473 1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1585 5.0425 -0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 4.3630 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7626 5.3982 -0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3396 4.7902 -0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4055 5.9568 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 6.6404 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 6.2785 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 4.2503 0.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6545 3.5552 0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6082 2.0552 0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0505 2.9321 -0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8746 2.9466 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 2.4240 -2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 1.8496 -2.7936 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8223 1.7945 -1.4886 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3614 1.4775 -1.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0528 2.5835 -2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 0.1383 -2.5087 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8862 -0.4474 -2.5506 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4811 -0.6357 -1.1538 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8260 -1.1254 -1.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 -2.4893 -1.6514 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3487 -2.5582 -3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6255 -1.9703 -3.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4695 -0.5849 -3.9329 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6976 -0.1194 -4.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5646 -1.9106 -2.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9400 -1.8186 -2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3542 -3.1485 -1.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2509 -3.0997 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9023 -3.2431 -0.7068 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5690 -4.6492 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 -4.9913 0.4967 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4988 -4.3763 0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 -5.1645 -0.3062 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1930 -6.4418 0.4664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1008 -6.1145 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 -7.2377 1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0372 -8.1215 2.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 -7.8042 3.9979 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4581 -7.9771 4.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2586 -9.3033 4.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 -7.7296 3.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7901 -7.2890 3.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 -6.6863 2.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9763 -6.3705 1.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 -6.9459 1.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3897 -8.3823 1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7163 -6.5337 0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8168 -7.0605 1.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 0.6786 -0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8735 0.2840 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5603 1.6650 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 1.2769 -0.3121 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8319 2.5317 0.5649 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3469 2.8319 0.7860 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5066 2.9902 -0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8284 4.3853 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 3.6588 -1.5040 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3847 2.6352 -1.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7915 3.2762 -1.4387 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0860 3.8455 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8405 2.1763 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8970 7.4840 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1394 8.1125 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2541 9.9400 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9438 8.4097 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4727 9.9821 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7247 9.3198 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5394 8.2348 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2762 6.8716 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2912 6.1367 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 3.8622 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 6.0169 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8526 6.1121 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7450 7.0396 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 3.5574 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 5.0715 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 4.0138 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 1.5085 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 1.5062 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 2.4641 -3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 0.8344 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 2.4361 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 0.9058 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 3.0756 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 2.1930 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 3.3694 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 0.2700 -3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -0.6103 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5527 0.1617 -3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 -1.4138 -3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8749 -1.3782 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -2.9756 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0937 -2.6136 -4.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1130 0.1566 -3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 -0.6248 -4.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3808 -0.1851 -3.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3797 -1.0136 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1476 -2.6085 -3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6369 -4.0480 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0956 -2.7424 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8394 -2.8130 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 -4.6014 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -4.5455 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 -5.4065 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 -7.1899 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0401 -7.8043 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 -6.7725 4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 -8.4634 4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 -7.3057 5.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 -9.3528 5.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 -8.6590 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -6.9505 3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -5.7489 2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 -5.6744 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 -6.5737 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 -8.6083 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7957 -6.9930 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5839 -7.9970 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0177 1.1614 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8168 -0.2739 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 -0.3497 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5659 1.2717 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 2.6236 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 1.8610 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 0.4957 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 3.4051 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 2.3780 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 3.7307 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 2.0088 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8984 4.5697 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 4.5430 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 5.1741 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 4.1222 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 1.8984 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 2.0623 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1141 4.2174 -2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9656 3.0715 -3.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4219 4.6727 -3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6957 1.7291 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7708 1.3712 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8605 2.5744 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6819 6.9777 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8397 8.0681 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3 75 2 0 0 0 0
35 36 1 0 0 0 0
29 30 1 0 0 0 0
5 4 2 0 0 0 0
75 74 1 0 0 0 0
74 6 2 0 0 0 0
6 5 1 0 0 0 0
29 28 1 0 0 0 0
30 61 1 0 0 0 0
61 64 1 0 0 0 0
26 28 1 0 0 0 0
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3 2 1 0 0 0 0
4 3 1 0 0 0 0
2 1 1 0 0 0 0
26 25 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
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43 59 1 0 0 0 0
59 57 1 0 0 0 0
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67 21 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
22 21 1 0 0 0 0
45 44 1 0 0 0 0
44 43 1 0 0 0 0
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21 19 1 0 0 0 0
19 18 1 0 0 0 0
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14 13 1 0 0 0 0
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30 31 1 0 0 0 0
50 49 1 0 0 0 0
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26 27 1 6 0 0 0
67 68 1 6 0 0 0
51 52 1 0 0 0 0
69145 1 6 0 0 0
53 54 1 0 0 0 0
12 11 1 0 0 0 0
55 56 1 0 0 0 0
14 15 1 6 0 0 0
32 41 1 0 0 0 0
71 72 1 6 0 0 0
41 39 1 0 0 0 0
71 73 1 0 0 0 0
39 37 1 0 0 0 0
64137 1 1 0 0 0
37 34 1 0 0 0 0
61 63 1 0 0 0 0
34 33 1 0 0 0 0
11 9 1 0 0 0 0
33 32 1 0 0 0 0
9 10 2 0 0 0 0
15 16 2 0 0 0 0
37 38 1 0 0 0 0
15 17 1 0 0 0 0
39 40 1 0 0 0 0
21 20 1 1 0 0 0
19 20 1 0 0 0 0
41 42 1 0 0 0 0
9 8 1 0 0 0 0
8 7 2 0 0 0 0
7 6 1 0 0 0 0
48 47 1 0 0 0 0
43 42 1 0 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
5 80 1 0 0 0 0
4 79 1 0 0 0 0
75155 1 0 0 0 0
74154 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
48118 1 6 0 0 0
51121 1 1 0 0 0
52122 1 0 0 0 0
53123 1 6 0 0 0
54124 1 0 0 0 0
55125 1 1 0 0 0
56126 1 0 0 0 0
50119 1 0 0 0 0
50120 1 0 0 0 0
43114 1 1 0 0 0
46117 1 6 0 0 0
57127 1 1 0 0 0
58128 1 0 0 0 0
59129 1 6 0 0 0
60130 1 0 0 0 0
45115 1 0 0 0 0
45116 1 0 0 0 0
32104 1 6 0 0 0
37109 1 1 0 0 0
38110 1 0 0 0 0
39111 1 6 0 0 0
40112 1 0 0 0 0
41113 1 1 0 0 0
35106 1 0 0 0 0
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8 82 1 0 0 0 0
7 81 1 0 0 0 0
M END
3D MOL for NP0034460 (verbesinoside E)
RDKit 3D
155164 0 0 0 0 0 0 0 0999 V2000
15.6099 9.4268 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6142 9.4222 0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4459 8.7713 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4981 8.7988 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2576 8.1717 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9493 7.4943 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 6.8431 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9512 6.2161 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6619 5.5778 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1517 5.5473 1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1585 5.0425 -0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 4.3630 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7626 5.3982 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 4.7902 -0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4055 5.9568 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 6.6404 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 6.2785 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 4.2503 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 3.5552 0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6082 2.0552 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 2.9321 -0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8746 2.9466 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 2.4240 -2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 1.8496 -2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 1.7945 -1.4886 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3614 1.4775 -1.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0528 2.5835 -2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 0.1383 -2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 -0.4474 -2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4811 -0.6357 -1.1538 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8260 -1.1254 -1.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 -2.4893 -1.6514 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3487 -2.5582 -3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6255 -1.9703 -3.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4695 -0.5849 -3.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6976 -0.1194 -4.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5646 -1.9106 -2.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9400 -1.8186 -2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3542 -3.1485 -1.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2509 -3.0997 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9023 -3.2431 -0.7068 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5690 -4.6492 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 -4.9913 0.4967 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4988 -4.3763 0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 -5.1645 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 -6.4418 0.4664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1008 -6.1145 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 -7.2377 1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0372 -8.1215 2.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 -7.8042 3.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -7.9771 4.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2586 -9.3033 4.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 -7.7296 3.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7901 -7.2890 3.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 -6.6863 2.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.6819 6.9777 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8397 8.0681 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3 75 2 0
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29 30 1 0
5 4 2 0
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26 64 1 0
3 2 1 0
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17 86 1 0
20 90 1 0
20 91 1 0
8 82 1 0
7 81 1 0
M END
3D SDF for NP0034460 (verbesinoside E)
Mrv1652306202120113D
155164 0 0 0 0 999 V2000
15.6099 9.4268 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6142 9.4222 0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4459 8.7713 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4981 8.7988 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2576 8.1717 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9493 7.4943 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 6.8431 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9512 6.2161 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6619 5.5778 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1517 5.5473 1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1585 5.0425 -0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 4.3630 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7626 5.3982 -0.4316 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3396 4.7902 -0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4055 5.9568 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 6.6404 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 6.2785 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 4.2503 0.9599 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6545 3.5552 0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6082 2.0552 0.8622 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0505 2.9321 -0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8746 2.9466 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0220 1.8496 -2.7936 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2305 3.6588 -1.5040 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3847 2.6352 -1.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7915 3.2762 -1.4387 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0860 3.8455 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8405 2.1763 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8970 7.4840 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1394 8.1125 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2541 9.9400 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9438 8.4097 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4727 9.9821 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7450 7.0396 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 3.5574 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 5.0715 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 4.0138 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 1.5085 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 1.5062 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 2.4641 -3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 0.8344 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.4219 4.6727 -3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6957 1.7291 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7708 1.3712 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8605 2.5744 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6819 6.9777 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8397 8.0681 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3 75 2 0 0 0 0
35 36 1 0 0 0 0
29 30 1 0 0 0 0
5 4 2 0 0 0 0
75 74 1 0 0 0 0
74 6 2 0 0 0 0
6 5 1 0 0 0 0
29 28 1 0 0 0 0
30 61 1 0 0 0 0
61 64 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
2 1 1 0 0 0 0
26 25 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
25 67 1 0 0 0 0
43 59 1 0 0 0 0
59 57 1 0 0 0 0
57 46 1 0 0 0 0
46 45 1 0 0 0 0
25 24 1 0 0 0 0
67 21 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
22 21 1 0 0 0 0
45 44 1 0 0 0 0
44 43 1 0 0 0 0
46 47 1 0 0 0 0
22 69 1 0 0 0 0
21 19 1 0 0 0 0
19 18 1 0 0 0 0
18 14 1 0 0 0 0
69 14 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
48 55 1 0 0 0 0
55 53 1 0 0 0 0
53 51 1 0 0 0 0
51 50 1 0 0 0 0
69 70 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 71 1 0 0 0 0
71 70 1 0 0 0 0
30 31 1 0 0 0 0
50 49 1 0 0 0 0
61 62 1 1 0 0 0
49 48 1 0 0 0 0
26 27 1 6 0 0 0
67 68 1 6 0 0 0
51 52 1 0 0 0 0
69145 1 6 0 0 0
53 54 1 0 0 0 0
12 11 1 0 0 0 0
55 56 1 0 0 0 0
14 15 1 6 0 0 0
32 41 1 0 0 0 0
71 72 1 6 0 0 0
41 39 1 0 0 0 0
71 73 1 0 0 0 0
39 37 1 0 0 0 0
64137 1 1 0 0 0
37 34 1 0 0 0 0
61 63 1 0 0 0 0
34 33 1 0 0 0 0
11 9 1 0 0 0 0
33 32 1 0 0 0 0
9 10 2 0 0 0 0
15 16 2 0 0 0 0
37 38 1 0 0 0 0
15 17 1 0 0 0 0
39 40 1 0 0 0 0
21 20 1 1 0 0 0
19 20 1 0 0 0 0
41 42 1 0 0 0 0
9 8 1 0 0 0 0
8 7 2 0 0 0 0
7 6 1 0 0 0 0
48 47 1 0 0 0 0
43 42 1 0 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
5 80 1 0 0 0 0
4 79 1 0 0 0 0
75155 1 0 0 0 0
74154 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
48118 1 6 0 0 0
51121 1 1 0 0 0
52122 1 0 0 0 0
53123 1 6 0 0 0
54124 1 0 0 0 0
55125 1 1 0 0 0
56126 1 0 0 0 0
50119 1 0 0 0 0
50120 1 0 0 0 0
43114 1 1 0 0 0
46117 1 6 0 0 0
57127 1 1 0 0 0
58128 1 0 0 0 0
59129 1 6 0 0 0
60130 1 0 0 0 0
45115 1 0 0 0 0
45116 1 0 0 0 0
32104 1 6 0 0 0
37109 1 1 0 0 0
38110 1 0 0 0 0
39111 1 6 0 0 0
40112 1 0 0 0 0
41113 1 1 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
34105 1 6 0 0 0
36108 1 0 0 0 0
29101 1 0 0 0 0
29102 1 0 0 0 0
30103 1 1 0 0 0
28 99 1 0 0 0 0
28100 1 0 0 0 0
65138 1 0 0 0 0
65139 1 0 0 0 0
66140 1 0 0 0 0
66141 1 0 0 0 0
25 95 1 1 0 0 0
23 92 1 0 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
19 89 1 1 0 0 0
18 87 1 0 0 0 0
18 88 1 0 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
12 83 1 1 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
62131 1 0 0 0 0
62132 1 0 0 0 0
62133 1 0 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
68142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
72148 1 0 0 0 0
72149 1 0 0 0 0
72150 1 0 0 0 0
73151 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
63134 1 0 0 0 0
63135 1 0 0 0 0
63136 1 0 0 0 0
17 86 1 0 0 0 0
20 90 1 0 0 0 0
20 91 1 0 0 0 0
8 82 1 0 0 0 0
7 81 1 0 0 0 0
M END
> <DATABASE_ID>
NP0034460
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])[C@]3([H])C([H])([H])[C@]33C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H80O19/c1-51(2)22-31-30-13-14-36-53(5)18-17-37(74-49-46(43(63)41(61)33(24-57)71-49)75-48-45(65)42(62)34(26-70-48)72-47-44(64)40(60)32(58)25-69-47)52(3,4)35(53)16-19-54(36,6)56(30)21-28(56)20-55(31,50(66)67)23-38(51)73-39(59)15-10-27-8-11-29(68-7)12-9-27/h8-13,15,28,31-38,40-49,57-58,60-65H,14,16-26H2,1-7H3,(H,66,67)/b15-10+/t28-,31+,32-,33-,34-,35+,36-,37+,38+,40+,41-,42+,43+,44-,45-,46-,47+,48+,49+,53+,54-,55-,56-/m1/s1
> <INCHI_KEY>
UZNVWFAXBDIGPG-VVYZHYENSA-N
> <FORMULA>
C56H80O19
> <MOLECULAR_WEIGHT>
1057.237
> <EXACT_MASS>
1056.529380356
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
115.43164699046682
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5R,7S,10R,11R,15S,18S,20R,22S)-7-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.0^{1,22}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-13-ene-20-carboxylic acid
> <ALOGPS_LOGP>
3.12
> <JCHEM_LOGP>
3.5671292943333364
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.890225204142137
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.374420242331157
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806595271325
> <JCHEM_POLAR_SURFACE_AREA>
290.04999999999995
> <JCHEM_REFRACTIVITY>
264.63120000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,7S,10R,11R,15S,18S,20R,22S)-7-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.0^{1,22}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-13-ene-20-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034460 (verbesinoside E)
RDKit 3D
155164 0 0 0 0 0 0 0 0999 V2000
15.6099 9.4268 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6142 9.4222 0.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4459 8.7713 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4981 8.7988 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2576 8.1717 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9493 7.4943 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 6.8431 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9512 6.2161 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6619 5.5778 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1517 5.5473 1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1585 5.0425 -0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8906 4.3630 -0.3367 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7626 5.3982 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 4.7902 -0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4055 5.9568 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 6.6404 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 6.2785 -2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 4.2503 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 3.5552 0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6082 2.0552 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0505 2.9321 -0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8746 2.9466 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4011 2.4240 -2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 1.8496 -2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8223 1.7945 -1.4886 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3614 1.4775 -1.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0528 2.5835 -2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 0.1383 -2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 -0.4474 -2.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4811 -0.6357 -1.1538 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8260 -1.1254 -1.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9308 -2.4893 -1.6514 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3487 -2.5582 -3.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6255 -1.9703 -3.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4695 -0.5849 -3.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6976 -0.1194 -4.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5646 -1.9106 -2.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9400 -1.8186 -2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3542 -3.1485 -1.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2509 -3.0997 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9023 -3.2431 -0.7068 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5690 -4.6492 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7923 -4.9913 0.4967 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4988 -4.3763 0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5590 -5.1645 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 -6.4418 0.4664 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1008 -6.1145 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 -7.2377 1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0372 -8.1215 2.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 -7.8042 3.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -7.9771 4.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2586 -9.3033 4.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 -7.7296 3.3498 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7901 -7.2890 3.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 -6.6863 2.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9763 -6.3705 1.3959 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 -6.9459 1.2707 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3897 -8.3823 1.3609 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7163 -6.5337 0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8168 -7.0605 1.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 0.6786 -0.3076 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8735 0.2840 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5603 1.6650 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 1.2769 -0.3121 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8319 2.5317 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 2.8319 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 2.9902 -0.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8284 4.3853 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 3.6588 -1.5040 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3847 2.6352 -1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 3.2762 -1.4387 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0860 3.8455 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8405 2.1763 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8970 7.4840 2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1394 8.1125 1.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2541 9.9400 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9438 8.4097 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4727 9.9821 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7247 9.3198 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5394 8.2348 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2762 6.8716 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2912 6.1367 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 3.8622 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9226 6.0169 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8526 6.1121 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7450 7.0396 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 3.5574 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9689 5.0715 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 4.0138 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 1.5085 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 1.5062 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 2.4641 -3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 0.8344 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 2.4361 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 0.9058 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3721 3.0756 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8589 2.1930 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 3.3694 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1297 0.2700 -3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -0.6103 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5527 0.1617 -3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 -1.4138 -3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8749 -1.3782 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -2.9756 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0937 -2.6136 -4.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1130 0.1566 -3.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 -0.6248 -4.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3808 -0.1851 -3.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3797 -1.0136 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1476 -2.6085 -3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6369 -4.0480 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0956 -2.7424 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8394 -2.8130 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 -4.6014 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -4.5455 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 -5.4065 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 -7.1899 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0401 -7.8043 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 -6.7725 4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 -8.4634 4.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 -7.3057 5.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 -9.3528 5.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 -8.6590 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -6.9505 3.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2023 -5.7489 2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 -5.6744 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3840 -6.5737 2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 -8.6083 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7957 -6.9930 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5839 -7.9970 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0177 1.1614 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8168 -0.2739 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 -0.3497 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5659 1.2717 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 2.6236 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5116 1.8610 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4146 0.4957 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 3.4051 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 2.3780 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2600 3.7307 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9670 2.0088 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8984 4.5697 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 4.5430 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 5.1741 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 4.1222 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 1.8984 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 2.0623 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1141 4.2174 -2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9656 3.0715 -3.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4219 4.6727 -3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6957 1.7291 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7708 1.3712 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8605 2.5744 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6819 6.9777 3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8397 8.0681 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
3 75 2 0
35 36 1 0
29 30 1 0
5 4 2 0
75 74 1 0
74 6 2 0
6 5 1 0
29 28 1 0
30 61 1 0
61 64 1 0
26 28 1 0
26 64 1 0
3 2 1 0
4 3 1 0
2 1 1 0
26 25 1 0
64 65 1 0
65 66 1 0
66 67 1 0
25 67 1 0
43 59 1 0
59 57 1 0
57 46 1 0
46 45 1 0
25 24 1 0
67 21 1 0
22 23 2 0
23 24 1 0
22 21 1 0
45 44 1 0
44 43 1 0
46 47 1 0
22 69 1 0
21 19 1 0
19 18 1 0
18 14 1 0
69 14 1 0
57 58 1 0
59 60 1 0
48 55 1 0
55 53 1 0
53 51 1 0
51 50 1 0
69 70 1 0
14 13 1 0
13 12 1 0
12 71 1 0
71 70 1 0
30 31 1 0
50 49 1 0
61 62 1 1
49 48 1 0
26 27 1 6
67 68 1 6
51 52 1 0
69145 1 6
53 54 1 0
12 11 1 0
55 56 1 0
14 15 1 6
32 41 1 0
71 72 1 6
41 39 1 0
71 73 1 0
39 37 1 0
64137 1 1
37 34 1 0
61 63 1 0
34 33 1 0
11 9 1 0
33 32 1 0
9 10 2 0
15 16 2 0
37 38 1 0
15 17 1 0
39 40 1 0
21 20 1 1
19 20 1 0
41 42 1 0
9 8 1 0
8 7 2 0
7 6 1 0
48 47 1 0
43 42 1 0
34 35 1 0
32 31 1 0
5 80 1 0
4 79 1 0
75155 1 0
74154 1 0
1 76 1 0
1 77 1 0
1 78 1 0
48118 1 6
51121 1 1
52122 1 0
53123 1 6
54124 1 0
55125 1 1
56126 1 0
50119 1 0
50120 1 0
43114 1 1
46117 1 6
57127 1 1
58128 1 0
59129 1 6
60130 1 0
45115 1 0
45116 1 0
32104 1 6
37109 1 1
38110 1 0
39111 1 6
40112 1 0
41113 1 1
35106 1 0
35107 1 0
34105 1 6
36108 1 0
29101 1 0
29102 1 0
30103 1 1
28 99 1 0
28100 1 0
65138 1 0
65139 1 0
66140 1 0
66141 1 0
25 95 1 1
23 92 1 0
24 93 1 0
24 94 1 0
19 89 1 1
18 87 1 0
18 88 1 0
13 84 1 0
13 85 1 0
12 83 1 1
70146 1 0
70147 1 0
62131 1 0
62132 1 0
62133 1 0
27 96 1 0
27 97 1 0
27 98 1 0
68142 1 0
68143 1 0
68144 1 0
72148 1 0
72149 1 0
72150 1 0
73151 1 0
73152 1 0
73153 1 0
63134 1 0
63135 1 0
63136 1 0
17 86 1 0
20 90 1 0
20 91 1 0
8 82 1 0
7 81 1 0
M END
PDB for NP0034460 (verbesinoside E)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 15.610 9.427 1.499 0.00 0.00 C+0 HETATM 2 O UNK 0 14.614 9.422 0.484 0.00 0.00 O+0 HETATM 3 C UNK 0 13.446 8.771 0.767 0.00 0.00 C+0 HETATM 4 C UNK 0 12.498 8.799 -0.257 0.00 0.00 C+0 HETATM 5 C UNK 0 11.258 8.172 -0.102 0.00 0.00 C+0 HETATM 6 C UNK 0 10.949 7.494 1.082 0.00 0.00 C+0 HETATM 7 C UNK 0 9.652 6.843 1.306 0.00 0.00 C+0 HETATM 8 C UNK 0 8.951 6.216 0.350 0.00 0.00 C+0 HETATM 9 C UNK 0 7.662 5.578 0.681 0.00 0.00 C+0 HETATM 10 O UNK 0 7.152 5.547 1.788 0.00 0.00 O+0 HETATM 11 O UNK 0 7.159 5.043 -0.459 0.00 0.00 O+0 HETATM 12 C UNK 0 5.891 4.363 -0.337 0.00 0.00 C+0 HETATM 13 C UNK 0 4.763 5.398 -0.432 0.00 0.00 C+0 HETATM 14 C UNK 0 3.340 4.790 -0.444 0.00 0.00 C+0 HETATM 15 C UNK 0 2.406 5.957 -0.769 0.00 0.00 C+0 HETATM 16 O UNK 0 1.785 6.640 0.030 0.00 0.00 O+0 HETATM 17 O UNK 0 2.362 6.279 -2.078 0.00 0.00 O+0 HETATM 18 C UNK 0 2.985 4.250 0.960 0.00 0.00 C+0 HETATM 19 C UNK 0 1.655 3.555 0.997 0.00 0.00 C+0 HETATM 20 C UNK 0 1.608 2.055 0.862 0.00 0.00 C+0 HETATM 21 C UNK 0 1.050 2.932 -0.252 0.00 0.00 C+0 HETATM 22 C UNK 0 1.875 2.947 -1.499 0.00 0.00 C+0 HETATM 23 C UNK 0 1.401 2.424 -2.647 0.00 0.00 C+0 HETATM 24 C UNK 0 0.022 1.850 -2.794 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.822 1.795 -1.489 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.361 1.478 -1.726 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.053 2.583 -2.564 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.477 0.138 -2.509 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.886 -0.447 -2.551 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.481 -0.636 -1.154 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.826 -1.125 -1.241 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.931 -2.489 -1.651 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.349 -2.558 -3.017 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.625 -1.970 -3.288 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.470 -0.585 -3.933 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.698 -0.119 -4.487 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.565 -1.911 -2.070 0.00 0.00 C+0 HETATM 38 O UNK 0 -9.940 -1.819 -2.479 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.354 -3.148 -1.203 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.251 -3.100 -0.080 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.902 -3.243 -0.707 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.569 -4.649 -0.658 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.792 -4.991 0.497 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.499 -4.376 0.427 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.559 -5.165 -0.306 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.193 -6.442 0.466 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.101 -6.114 1.352 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.309 -7.238 1.751 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.037 -8.121 2.607 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.905 -7.804 3.998 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.458 -7.977 4.482 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.259 -9.303 4.987 0.00 0.00 O+0 HETATM 53 C UNK 0 0.545 -7.730 3.350 0.00 0.00 C+0 HETATM 54 O UNK 0 1.790 -7.289 3.909 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.011 -6.686 2.391 0.00 0.00 C+0 HETATM 56 O UNK 0 0.976 -6.370 1.396 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.405 -6.946 1.271 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.390 -8.382 1.361 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.716 -6.534 0.603 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.817 -7.061 1.362 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.476 0.679 -0.308 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.874 0.284 1.144 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.560 1.665 -0.788 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.021 1.277 -0.312 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.832 2.532 0.565 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.347 2.832 0.786 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.507 2.990 -0.511 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.828 4.385 -1.104 0.00 0.00 C+0 HETATM 69 C UNK 0 3.231 3.659 -1.504 0.00 0.00 C+0 HETATM 70 C UNK 0 4.385 2.635 -1.395 0.00 0.00 C+0 HETATM 71 C UNK 0 5.792 3.276 -1.439 0.00 0.00 C+0 HETATM 72 C UNK 0 6.086 3.845 -2.843 0.00 0.00 C+0 HETATM 73 C UNK 0 6.840 2.176 -1.164 0.00 0.00 C+0 HETATM 74 C UNK 0 11.897 7.484 2.113 0.00 0.00 C+0 HETATM 75 C UNK 0 13.139 8.113 1.956 0.00 0.00 C+0 HETATM 76 H UNK 0 15.254 9.940 2.398 0.00 0.00 H+0 HETATM 77 H UNK 0 15.944 8.410 1.729 0.00 0.00 H+0 HETATM 78 H UNK 0 16.473 9.982 1.119 0.00 0.00 H+0 HETATM 79 H UNK 0 12.725 9.320 -1.185 0.00 0.00 H+0 HETATM 80 H UNK 0 10.539 8.235 -0.916 0.00 0.00 H+0 HETATM 81 H UNK 0 9.276 6.872 2.328 0.00 0.00 H+0 HETATM 82 H UNK 0 9.291 6.137 -0.675 0.00 0.00 H+0 HETATM 83 H UNK 0 5.847 3.862 0.639 0.00 0.00 H+0 HETATM 84 H UNK 0 4.923 6.017 -1.325 0.00 0.00 H+0 HETATM 85 H UNK 0 4.853 6.112 0.399 0.00 0.00 H+0 HETATM 86 H UNK 0 1.745 7.040 -2.107 0.00 0.00 H+0 HETATM 87 H UNK 0 3.752 3.557 1.323 0.00 0.00 H+0 HETATM 88 H UNK 0 2.969 5.072 1.689 0.00 0.00 H+0 HETATM 89 H UNK 0 0.994 4.014 1.724 0.00 0.00 H+0 HETATM 90 H UNK 0 0.961 1.508 1.534 0.00 0.00 H+0 HETATM 91 H UNK 0 2.527 1.506 0.690 0.00 0.00 H+0 HETATM 92 H UNK 0 2.000 2.464 -3.554 0.00 0.00 H+0 HETATM 93 H UNK 0 0.127 0.834 -3.195 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.479 2.436 -3.568 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.433 0.906 -0.962 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.372 3.076 -3.261 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.859 2.193 -3.190 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.498 3.369 -1.953 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.130 0.270 -3.541 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.815 -0.610 -2.054 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.553 0.162 -3.169 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.839 -1.414 -3.067 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.875 -1.378 -0.615 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.952 -2.976 -1.618 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.094 -2.614 -4.045 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.113 0.157 -3.212 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.728 -0.625 -4.738 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.381 -0.185 -3.791 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.380 -1.014 -1.467 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.148 -2.608 -3.014 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.637 -4.048 -1.764 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.096 -2.742 -0.415 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.839 -2.813 0.302 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.299 -4.601 1.388 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.671 -4.545 -0.472 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.983 -5.407 -1.289 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.841 -7.190 -0.255 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.040 -7.804 0.851 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.244 -6.773 4.148 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.581 -8.463 4.551 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.283 -7.306 5.330 0.00 0.00 H+0 HETATM 122 H UNK 0 0.682 -9.353 5.245 0.00 0.00 H+0 HETATM 123 H UNK 0 0.773 -8.659 2.813 0.00 0.00 H+0 HETATM 124 H UNK 0 2.305 -6.950 3.148 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.202 -5.749 2.929 0.00 0.00 H+0 HETATM 126 H UNK 0 0.584 -5.674 0.835 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.384 -6.574 2.303 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.600 -8.608 1.900 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.796 -6.993 -0.390 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.584 -7.997 1.524 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.018 1.161 1.782 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.817 -0.274 1.165 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.108 -0.350 1.606 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.566 1.272 -0.596 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.494 2.624 -0.264 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.512 1.861 -1.859 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.415 0.496 0.178 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.339 3.405 0.148 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.273 2.378 1.555 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.260 3.731 1.409 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.967 2.009 1.397 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.898 4.570 -1.204 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.377 4.543 -2.088 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.446 5.174 -0.447 0.00 0.00 H+0 HETATM 145 H UNK 0 3.330 4.122 -2.495 0.00 0.00 H+0 HETATM 146 H UNK 0 4.298 1.898 -2.206 0.00 0.00 H+0 HETATM 147 H UNK 0 4.290 2.062 -0.466 0.00 0.00 H+0 HETATM 148 H UNK 0 7.114 4.217 -2.917 0.00 0.00 H+0 HETATM 149 H UNK 0 5.966 3.071 -3.610 0.00 0.00 H+0 HETATM 150 H UNK 0 5.422 4.673 -3.109 0.00 0.00 H+0 HETATM 151 H UNK 0 6.696 1.729 -0.174 0.00 0.00 H+0 HETATM 152 H UNK 0 6.771 1.371 -1.904 0.00 0.00 H+0 HETATM 153 H UNK 0 7.861 2.574 -1.202 0.00 0.00 H+0 HETATM 154 H UNK 0 11.682 6.978 3.052 0.00 0.00 H+0 HETATM 155 H UNK 0 13.840 8.068 2.784 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 3 1 CONECT 3 75 2 4 CONECT 4 5 3 79 CONECT 5 4 6 80 CONECT 6 74 5 7 CONECT 7 8 6 81 CONECT 8 9 7 82 CONECT 9 11 10 8 CONECT 10 9 CONECT 11 12 9 CONECT 12 13 71 11 83 CONECT 13 14 12 84 85 CONECT 14 18 69 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 86 CONECT 18 19 14 87 88 CONECT 19 21 18 20 89 CONECT 20 21 19 90 91 CONECT 21 67 22 19 20 CONECT 22 23 21 69 CONECT 23 22 24 92 CONECT 24 25 23 93 94 CONECT 25 26 67 24 95 CONECT 26 28 64 25 27 CONECT 27 26 96 97 98 CONECT 28 29 26 99 100 CONECT 29 30 28 101 102 CONECT 30 29 61 31 103 CONECT 31 30 32 CONECT 32 41 33 31 104 CONECT 33 34 32 CONECT 34 37 33 35 105 CONECT 35 36 34 106 107 CONECT 36 35 108 CONECT 37 39 34 38 109 CONECT 38 37 110 CONECT 39 41 37 40 111 CONECT 40 39 112 CONECT 41 32 39 42 113 CONECT 42 41 43 CONECT 43 59 44 42 114 CONECT 44 45 43 CONECT 45 46 44 115 116 CONECT 46 57 45 47 117 CONECT 47 46 48 CONECT 48 55 49 47 118 CONECT 49 50 48 CONECT 50 51 49 119 120 CONECT 51 53 50 52 121 CONECT 52 51 122 CONECT 53 55 51 54 123 CONECT 54 53 124 CONECT 55 48 53 56 125 CONECT 56 55 126 CONECT 57 59 46 58 127 CONECT 58 57 128 CONECT 59 43 57 60 129 CONECT 60 59 130 CONECT 61 30 64 62 63 CONECT 62 61 131 132 133 CONECT 63 61 134 135 136 CONECT 64 61 26 65 137 CONECT 65 64 66 138 139 CONECT 66 65 67 140 141 CONECT 67 66 25 21 68 CONECT 68 67 142 143 144 CONECT 69 22 14 70 145 CONECT 70 69 71 146 147 CONECT 71 12 70 72 73 CONECT 72 71 148 149 150 CONECT 73 71 151 152 153 CONECT 74 75 6 154 CONECT 75 3 74 155 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 4 CONECT 80 5 CONECT 81 7 CONECT 82 8 CONECT 83 12 CONECT 84 13 CONECT 85 13 CONECT 86 17 CONECT 87 18 CONECT 88 18 CONECT 89 19 CONECT 90 20 CONECT 91 20 CONECT 92 23 CONECT 93 24 CONECT 94 24 CONECT 95 25 CONECT 96 27 CONECT 97 27 CONECT 98 27 CONECT 99 28 CONECT 100 28 CONECT 101 29 CONECT 102 29 CONECT 103 30 CONECT 104 32 CONECT 105 34 CONECT 106 35 CONECT 107 35 CONECT 108 36 CONECT 109 37 CONECT 110 38 CONECT 111 39 CONECT 112 40 CONECT 113 41 CONECT 114 43 CONECT 115 45 CONECT 116 45 CONECT 117 46 CONECT 118 48 CONECT 119 50 CONECT 120 50 CONECT 121 51 CONECT 122 52 CONECT 123 53 CONECT 124 54 CONECT 125 55 CONECT 126 56 CONECT 127 57 CONECT 128 58 CONECT 129 59 CONECT 130 60 CONECT 131 62 CONECT 132 62 CONECT 133 62 CONECT 134 63 CONECT 135 63 CONECT 136 63 CONECT 137 64 CONECT 138 65 CONECT 139 65 CONECT 140 66 CONECT 141 66 CONECT 142 68 CONECT 143 68 CONECT 144 68 CONECT 145 69 CONECT 146 70 CONECT 147 70 CONECT 148 72 CONECT 149 72 CONECT 150 72 CONECT 151 73 CONECT 152 73 CONECT 153 73 CONECT 154 74 CONECT 155 75 MASTER 0 0 0 0 0 0 0 0 155 0 328 0 END SMILES for NP0034460 (verbesinoside E)[H]OC(=O)[C@@]12C([H])([H])[C@]3([H])C([H])([H])[C@]33C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C2([H])[H] INCHI for NP0034460 (verbesinoside E)InChI=1S/C56H80O19/c1-51(2)22-31-30-13-14-36-53(5)18-17-37(74-49-46(43(63)41(61)33(24-57)71-49)75-48-45(65)42(62)34(26-70-48)72-47-44(64)40(60)32(58)25-69-47)52(3,4)35(53)16-19-54(36,6)56(30)21-28(56)20-55(31,50(66)67)23-38(51)73-39(59)15-10-27-8-11-29(68-7)12-9-27/h8-13,15,28,31-38,40-49,57-58,60-65H,14,16-26H2,1-7H3,(H,66,67)/b15-10+/t28-,31+,32-,33-,34-,35+,36-,37+,38+,40+,41-,42+,43+,44-,45-,46-,47+,48+,49+,53+,54-,55-,56-/m1/s1 3D Structure for NP0034460 (verbesinoside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H80O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1057.2370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1056.52938 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5R,7S,10R,11R,15S,18S,20R,22S)-7-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.0^{1,22}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-13-ene-20-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5R,7S,10R,11R,15S,18S,20R,22S)-7-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.0^{1,22}.0^{2,11}.0^{5,10}.0^{15,20}]tricos-13-ene-20-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]12C([H])([H])[C@]3([H])C([H])([H])[C@]33C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])OC([H])([H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H80O19/c1-51(2)22-31-30-13-14-36-53(5)18-17-37(74-49-46(43(63)41(61)33(24-57)71-49)75-48-45(65)42(62)34(26-70-48)72-47-44(64)40(60)32(58)25-69-47)52(3,4)35(53)16-19-54(36,6)56(30)21-28(56)20-55(31,50(66)67)23-38(51)73-39(59)15-10-27-8-11-29(68-7)12-9-27/h8-13,15,28,31-38,40-49,57-58,60-65H,14,16-26H2,1-7H3,(H,66,67)/b15-10+/t28-,31+,32-,33-,34-,35+,36-,37+,38+,40+,41-,42+,43+,44-,45-,46-,47+,48+,49+,53+,54-,55-,56-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UZNVWFAXBDIGPG-VVYZHYENSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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 |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44178658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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