Showing NP-Card for dianversicoside C (NP0034305)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 18:04:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034305 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | dianversicoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dianversicoside C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. dianversicoside C is found in Dianthus versicolor. dianversicoside C was first documented in 2009 (Ma, L., et al.). Based on a literature review very few articles have been published on dianversicoside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034305 (dianversicoside C)
Mrv1652306202120043D
204213 0 0 0 0 999 V2000
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22119 1 0 0 0 0
22120 1 0 0 0 0
26125 1 0 0 0 0
26126 1 0 0 0 0
29127 1 0 0 0 0
25124 1 0 0 0 0
24121 1 0 0 0 0
24122 1 0 0 0 0
24123 1 0 0 0 0
51147 1 1 0 0 0
56152 1 6 0 0 0
57153 1 0 0 0 0
58154 1 1 0 0 0
59155 1 0 0 0 0
60156 1 6 0 0 0
61157 1 0 0 0 0
54149 1 0 0 0 0
54150 1 0 0 0 0
53148 1 1 0 0 0
55151 1 0 0 0 0
M END
3D MOL for NP0034305 (dianversicoside C)
RDKit 3D
204213 0 0 0 0 0 0 0 0999 V2000
-1.8368 7.1361 -3.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 6.3546 -1.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6436 7.1377 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 6.2486 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 5.0103 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 3.6853 -0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2854 3.2494 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 3.5446 1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 2.5497 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 2.0116 2.3298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7137 2.9022 3.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 2.7313 3.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7273 3.0906 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 3.1531 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7256 3.4039 0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6940 2.1807 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1929 2.3237 -1.5411 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0139 0.9845 -2.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6225 0.6222 -2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 -0.6872 -2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 -1.4943 -2.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -1.0290 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -2.0548 -0.8050 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0427 -1.7111 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 -1.9472 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 -3.5142 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 -4.0338 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 -3.4915 -2.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 -5.2378 -2.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6663 2.7398 -1.5043 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1682 2.9641 -2.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8196 4.0212 -0.6831 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2203 4.3281 -0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1804 3.8864 0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2526 5.1975 1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7128 5.2014 2.6409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6121 4.9725 3.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9765 4.9845 4.8936 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7277 4.6326 5.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 4.7127 7.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5512 6.3555 5.2917 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0328 6.3832 6.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7291 6.6982 4.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1916 8.0329 4.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3433 6.5813 2.9048 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5192 6.7689 2.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 1.3224 3.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8725 1.3812 5.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 0.2959 3.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9839 -1.0130 3.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 -1.8403 4.4663 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5282 -1.2653 5.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -2.0462 6.7614 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0886 -1.2655 7.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 -1.3077 7.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 -3.4213 6.5343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9989 -4.2490 7.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 -4.1230 5.3962 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9532 -5.3833 5.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 -3.2576 4.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4945 -3.9065 3.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 0.6067 2.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4277 -0.3874 1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 2.6394 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 1.3112 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 1.4193 -2.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7747 1.7221 -3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 2.6120 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 2.5492 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7686 1.3721 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1593 0.2460 -2.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0873 -1.0431 -2.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5371 -1.6317 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3929 -0.6218 -3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8057 -1.5410 -4.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 -3.0270 -4.0511 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4899 -3.4232 -3.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1134 -3.3727 -3.7193 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0393 -4.5311 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 -3.8254 -5.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 -3.2560 -6.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 -4.8952 -4.9354 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 -5.3161 -6.1391 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6371 -6.6985 -6.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 -6.9803 -5.0614 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2306 -7.9060 -3.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -8.2411 -3.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 -5.7526 -4.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7442 -6.1372 -3.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -4.6783 -5.4607 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3867 -3.4251 -4.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7697 -4.4814 -6.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2842 -4.8799 -7.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3081 -2.0915 -3.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9303 -2.4028 -2.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 -1.1547 -2.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 0.0324 -1.8829 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4957 -0.3231 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7841 3.8952 -1.2026 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8694 4.9502 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5633 7.2147 -3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 6.6458 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 8.1537 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 6.6121 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 8.1291 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 7.2807 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 7.1469 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 6.2079 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 5.0770 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 5.0370 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 1.9062 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5359 3.4622 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 2.3626 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 4.0670 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 4.1758 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 3.0742 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3018 1.0657 -3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6167 0.2128 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 -0.1093 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -1.3559 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 -2.3297 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 -1.8713 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 -0.6689 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 -2.2039 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -4.1697 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -3.6210 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -5.5336 -3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2776 1.9479 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0444 3.3834 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3820 4.8679 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2731 5.1186 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7548 3.1614 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4786 4.4264 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7287 4.2071 5.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 3.6150 5.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 5.3077 5.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 4.3563 7.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7852 7.1358 5.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3642 5.9019 7.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5839 6.0454 4.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2457 8.0886 5.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6434 7.3798 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9228 7.5936 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 0.9839 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 0.4497 5.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7287 0.3098 4.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -1.8811 4.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -2.1509 7.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.6939 8.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 -0.2162 7.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 -0.5874 8.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 -3.3326 6.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7146 -3.9446 8.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 -4.3690 5.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 -5.8190 5.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -3.1981 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 -4.8208 3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 0.5580 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 -1.1604 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 3.0279 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 2.4511 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 0.8925 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 0.6135 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 0.9616 -4.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 1.8096 -4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 2.6643 -3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3286 3.4034 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6953 1.7327 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0319 1.0109 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1387 0.6465 -3.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3869 -2.3083 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7620 -2.2119 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8824 -0.8627 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2907 0.3824 -3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2307 -0.5395 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2419 -1.2611 -5.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8614 -1.3476 -4.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9311 -3.5971 -4.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3912 -3.1671 -3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4723 -4.2692 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5794 -5.4095 -3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0116 -4.8564 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 -5.2918 -6.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8463 -7.5541 -5.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 -8.8271 -4.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 -7.4231 -3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 -8.8895 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6019 -5.3254 -3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -6.9436 -3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6984 -4.9331 -5.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -3.5951 -4.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0301 -3.4202 -6.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3410 -5.8523 -7.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3209 4.3435 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2296 4.6446 -3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 5.0023 -2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
78 94 1 0
72 74 1 0
72 94 1 0
85 84 1 0
84 83 1 0
88 89 1 0
72 71 1 0
94 95 1 0
95 96 1 0
96 97 1 0
71 97 1 0
90 91 1 0
92 93 1 0
15 34 1 0
71 70 1 0
97 66 1 0
68 69 2 0
69 70 1 0
68 66 1 0
34 32 1 0
32 30 1 0
30 17 1 0
17 16 1 0
68 99 1 0
66 65 1 0
65 64 1 0
64 6 1 0
99 6 1 0
16 15 1 0
30 31 1 0
32 33 1 0
34 35 1 0
99100 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2100 1 0
36 45 1 0
76 77 1 0
18 19 1 0
72 73 1 1
45 43 1 0
97 98 1 1
43 41 1 0
78 79 1 0
41 38 1 0
2 1 1 6
38 37 1 0
6 7 1 1
37 36 1 0
66 67 1 6
41 42 1 0
2 3 1 0
43 44 1 0
78 80 1 6
80 82 1 0
45 46 1 0
80 81 2 0
7 8 2 0
7 9 1 0
36 35 1 0
39 40 1 0
19 20 1 0
10 62 1 0
20 22 1 0
62 49 1 0
22 23 1 0
49 47 1 0
23 26 1 0
47 12 1 0
26 27 1 0
12 11 1 0
27 29 1 0
11 10 1 0
20 21 2 0
23 25 1 1
47 48 1 0
23 24 1 0
49 50 1 0
27 28 2 0
62 63 1 0
13 14 1 0
86 87 1 0
75 76 1 0
83 92 1 0
92 90 1 0
90 88 1 0
88 85 1 0
75 74 1 0
51 60 1 0
60 58 1 0
58 56 1 0
56 53 1 0
53 52 1 0
52 51 1 0
56 57 1 0
58 59 1 0
60 61 1 0
76 78 1 0
54 55 1 0
83 82 1 0
85 86 1 0
38 39 1 0
17 18 1 0
15 14 1 0
12 13 1 0
10 9 1 0
53 54 1 0
51 50 1 0
83183 1 6
88188 1 1
89189 1 0
90190 1 6
91191 1 0
92192 1 6
93193 1 0
86185 1 0
86186 1 0
85184 1 6
87187 1 0
36133 1 6
41138 1 1
42139 1 0
43140 1 1
44141 1 0
45142 1 6
46143 1 0
39135 1 0
39136 1 0
38134 1 6
40137 1 0
15115 1 6
30128 1 1
31129 1 0
32130 1 6
33131 1 0
34132 1 1
18117 1 0
18118 1 0
17116 1 6
10111 1 1
47144 1 6
48145 1 0
49146 1 1
62158 1 6
63159 1 0
13113 1 0
13114 1 0
12112 1 1
75176 1 0
75177 1 0
76178 1 6
74174 1 0
74175 1 0
94194 1 6
96197 1 0
96198 1 0
71170 1 6
69167 1 0
70168 1 0
70169 1 0
65162 1 0
65163 1 0
64160 1 0
64161 1 0
99202 1 1
5109 1 0
5110 1 0
4107 1 0
4108 1 0
100203 1 0
100204 1 0
77179 1 0
73171 1 0
73172 1 0
73173 1 0
98199 1 0
98200 1 0
98201 1 0
79180 1 0
79181 1 0
79182 1 0
1101 1 0
1102 1 0
1103 1 0
67164 1 0
67165 1 0
67166 1 0
3104 1 0
3105 1 0
3106 1 0
95195 1 0
95196 1 0
22119 1 0
22120 1 0
26125 1 0
26126 1 0
29127 1 0
25124 1 0
24121 1 0
24122 1 0
24123 1 0
51147 1 1
56152 1 6
57153 1 0
58154 1 1
59155 1 0
60156 1 6
61157 1 0
54149 1 0
54150 1 0
53148 1 1
55151 1 0
M END
3D SDF for NP0034305 (dianversicoside C)
Mrv1652306202120043D
204213 0 0 0 0 999 V2000
-1.8368 7.1361 -3.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 6.3546 -1.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6436 7.1377 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 6.2486 -0.6951 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4912 5.0103 -0.8403 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3052 3.6853 -0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2854 3.2494 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 3.5446 1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 2.5497 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 2.0116 2.3298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7137 2.9022 3.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 2.7313 3.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7273 3.0906 1.7553 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1516 3.1531 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7256 3.4039 0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6940 2.1807 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1929 2.3237 -1.5411 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0139 0.9845 -2.2691 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6225 0.6222 -2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 -0.6872 -2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 -1.4943 -2.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -1.0290 -1.9539 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9762 -2.0548 -0.8050 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0427 -1.7111 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 -1.9472 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 -3.5142 -1.2487 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1353 -4.0338 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 -3.4915 -2.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1776 -4.1697 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -3.6210 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -5.5336 -3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2776 1.9479 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0444 3.3834 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3820 4.8679 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3642 5.9019 7.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6434 7.3798 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4520 0.9839 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0034305
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[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/C66H104O34/c1-60(2)14-16-66(17-15-63(5)26(27(66)18-60)8-9-33-62(4)12-11-35(70)65(7,34(62)10-13-64(33,63)6)58(87)99-55-49(85)45(81)40(76)30(23-69)94-55)59(88)100-56-50(86)51(97-53-47(83)43(79)38(74)28(21-67)92-53)42(78)32(95-56)25-91-57-52(98-54-48(84)44(80)39(75)29(22-68)93-54)46(82)41(77)31(96-57)24-90-37(73)20-61(3,89)19-36(71)72/h8,27-35,38-57,67-70,74-86,89H,9-25H2,1-7H3,(H,71,72)/t27-,28+,29+,30+,31+,32+,33+,34+,35-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,54-,55-,56-,57+,61-,62+,63+,64+,65-,66-/m0/s1
> <INCHI_KEY>
AIBXBOWACXMYQP-SOZRLZBRSA-N
> <FORMULA>
C66H104O34
> <MOLECULAR_WEIGHT>
1441.524
> <EXACT_MASS>
1440.640900429
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
204
> <JCHEM_AVERAGE_POLARIZABILITY>
147.49209757592504
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-[(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy]-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
> <ALOGPS_LOGP>
-0.22
> <JCHEM_LOGP>
-4.145887207666668
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.685678779322847
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753163144134431
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842887333
> <JCHEM_POLAR_SURFACE_AREA>
554.1800000000002
> <JCHEM_REFRACTIVITY>
328.08949999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-[(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbonyloxy]-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034305 (dianversicoside C)
RDKit 3D
204213 0 0 0 0 0 0 0 0999 V2000
-1.8368 7.1361 -3.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 6.3546 -1.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6436 7.1377 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 6.2486 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 5.0103 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3052 3.6853 -0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2854 3.2494 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 3.5446 1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 2.5497 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 2.0116 2.3298 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7137 2.9022 3.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1373 2.7313 3.1312 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7273 3.0906 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1516 3.1531 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7256 3.4039 0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6940 2.1807 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1929 2.3237 -1.5411 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0139 0.9845 -2.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6225 0.6222 -2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3562 -0.6872 -2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 -1.4943 -2.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -1.0290 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -2.0548 -0.8050 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0427 -1.7111 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 -1.9472 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 -3.5142 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1353 -4.0338 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 -3.4915 -2.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 -5.2378 -2.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6663 2.7398 -1.5043 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1682 2.9641 -2.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8196 4.0212 -0.6831 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2203 4.3281 -0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1804 3.8864 0.7036 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2526 5.1975 1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7128 5.2014 2.6409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6121 4.9725 3.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9765 4.9845 4.8936 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7277 4.6326 5.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 4.7127 7.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5512 6.3555 5.2917 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0328 6.3832 6.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7291 6.6982 4.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1916 8.0329 4.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3433 6.5813 2.9048 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5192 6.7689 2.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5374 1.3224 3.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8725 1.3812 5.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3991 0.2959 3.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9839 -1.0130 3.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8007 -1.8403 4.4663 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5282 -1.2653 5.5591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -2.0462 6.7614 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0886 -1.2655 7.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 -1.3077 7.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 -3.4213 6.5343 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9989 -4.2490 7.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 -4.1230 5.3962 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9532 -5.3833 5.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 -3.2576 4.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4945 -3.9065 3.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5890 0.6067 2.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4277 -0.3874 1.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6133 2.6394 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 1.3112 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 1.4193 -2.1968 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7747 1.7221 -3.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 2.6120 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 2.5492 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7686 1.3721 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1593 0.2460 -2.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0873 -1.0431 -2.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5371 -1.6317 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3929 -0.6218 -3.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8057 -1.5410 -4.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 -3.0270 -4.0511 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4899 -3.4232 -3.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1134 -3.3727 -3.7193 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0393 -4.5311 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 -3.8254 -5.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7016 -3.2560 -6.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 -4.8952 -4.9354 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 -5.3161 -6.1391 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6371 -6.6985 -6.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 -6.9803 -5.0614 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2306 -7.9060 -3.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -8.2411 -3.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9571 -5.7526 -4.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7442 -6.1372 -3.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -4.6783 -5.4607 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3867 -3.4251 -4.8025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7697 -4.4814 -6.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2842 -4.8799 -7.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3081 -2.0915 -3.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9303 -2.4028 -2.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 -1.1547 -2.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 0.0324 -1.8829 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4957 -0.3231 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7841 3.8952 -1.2026 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8694 4.9502 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5633 7.2147 -3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 6.6458 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 8.1537 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1305 6.6121 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3486 8.1291 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3929 7.2807 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 7.1469 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 6.2079 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 5.0770 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 5.0370 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0303 1.9062 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5359 3.4622 3.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 2.3626 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 4.0670 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1354 4.1758 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 3.0742 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3018 1.0657 -3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6167 0.2128 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4802 -0.1093 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -1.3559 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9145 -2.3297 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 -1.8713 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 -0.6689 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 -2.2039 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1776 -4.1697 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1695 -3.6210 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6655 -5.5336 -3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2776 1.9479 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0444 3.3834 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3820 4.8679 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2731 5.1186 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7548 3.1614 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4786 4.4264 2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7287 4.2071 5.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 3.6150 5.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8999 5.3077 5.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1881 4.3563 7.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7852 7.1358 5.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3642 5.9019 7.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5839 6.0454 4.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2457 8.0886 5.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6434 7.3798 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9228 7.5936 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 0.9839 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 0.4497 5.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7287 0.3098 4.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7288 -1.8811 4.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -2.1509 7.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.6939 8.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 -0.2162 7.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8598 -0.5874 8.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 -3.3326 6.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7146 -3.9446 8.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 -4.3690 5.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 -5.8190 5.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -3.1981 3.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 -4.8208 3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2220 0.5580 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 -1.1604 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 3.0279 -2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 2.4511 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3212 0.8925 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8110 0.6135 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 0.9616 -4.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7621 1.8096 -4.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 2.6643 -3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
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60156 1 6
61157 1 0
54149 1 0
54150 1 0
53148 1 1
55151 1 0
M END
PDB for NP0034305 (dianversicoside C)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 -1.837 7.136 -3.021 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.425 6.355 -1.830 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.644 7.138 -1.305 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.375 6.249 -0.695 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.491 5.010 -0.840 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.305 3.685 -0.757 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.285 3.249 0.725 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.139 3.545 1.551 0.00 0.00 O+0 HETATM 9 O UNK 0 -0.155 2.550 1.004 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.040 2.012 2.330 0.00 0.00 C+0 HETATM 11 O UNK 0 0.714 2.902 3.162 0.00 0.00 O+0 HETATM 12 C UNK 0 2.137 2.731 3.131 0.00 0.00 C+0 HETATM 13 C UNK 0 2.727 3.091 1.755 0.00 0.00 C+0 HETATM 14 O UNK 0 4.152 3.153 1.822 0.00 0.00 O+0 HETATM 15 C UNK 0 4.726 3.404 0.537 0.00 0.00 C+0 HETATM 16 O UNK 0 4.694 2.181 -0.201 0.00 0.00 O+0 HETATM 17 C UNK 0 5.193 2.324 -1.541 0.00 0.00 C+0 HETATM 18 C UNK 0 5.014 0.985 -2.269 0.00 0.00 C+0 HETATM 19 O UNK 0 3.623 0.622 -2.191 0.00 0.00 O+0 HETATM 20 C UNK 0 3.356 -0.687 -2.435 0.00 0.00 C+0 HETATM 21 O UNK 0 4.139 -1.494 -2.915 0.00 0.00 O+0 HETATM 22 C UNK 0 1.971 -1.029 -1.954 0.00 0.00 C+0 HETATM 23 C UNK 0 1.976 -2.055 -0.805 0.00 0.00 C+0 HETATM 24 C UNK 0 3.043 -1.711 0.249 0.00 0.00 C+0 HETATM 25 O UNK 0 0.711 -1.947 -0.117 0.00 0.00 O+0 HETATM 26 C UNK 0 2.197 -3.514 -1.249 0.00 0.00 C+0 HETATM 27 C UNK 0 1.135 -4.034 -2.176 0.00 0.00 C+0 HETATM 28 O UNK 0 0.072 -3.491 -2.439 0.00 0.00 O+0 HETATM 29 O UNK 0 1.454 -5.238 -2.685 0.00 0.00 O+0 HETATM 30 C UNK 0 6.666 2.740 -1.504 0.00 0.00 C+0 HETATM 31 O UNK 0 7.168 2.964 -2.823 0.00 0.00 O+0 HETATM 32 C UNK 0 6.820 4.021 -0.683 0.00 0.00 C+0 HETATM 33 O UNK 0 8.220 4.328 -0.561 0.00 0.00 O+0 HETATM 34 C UNK 0 6.180 3.886 0.704 0.00 0.00 C+0 HETATM 35 O UNK 0 6.253 5.197 1.287 0.00 0.00 O+0 HETATM 36 C UNK 0 6.713 5.201 2.641 0.00 0.00 C+0 HETATM 37 O UNK 0 5.612 4.973 3.512 0.00 0.00 O+0 HETATM 38 C UNK 0 5.976 4.984 4.894 0.00 0.00 C+0 HETATM 39 C UNK 0 4.728 4.633 5.711 0.00 0.00 C+0 HETATM 40 O UNK 0 4.986 4.713 7.112 0.00 0.00 O+0 HETATM 41 C UNK 0 6.551 6.356 5.292 0.00 0.00 C+0 HETATM 42 O UNK 0 7.033 6.383 6.641 0.00 0.00 O+0 HETATM 43 C UNK 0 7.729 6.698 4.377 0.00 0.00 C+0 HETATM 44 O UNK 0 8.192 8.033 4.641 0.00 0.00 O+0 HETATM 45 C UNK 0 7.343 6.581 2.905 0.00 0.00 C+0 HETATM 46 O UNK 0 8.519 6.769 2.095 0.00 0.00 O+0 HETATM 47 C UNK 0 2.537 1.322 3.620 0.00 0.00 C+0 HETATM 48 O UNK 0 2.873 1.381 5.024 0.00 0.00 O+0 HETATM 49 C UNK 0 1.399 0.296 3.451 0.00 0.00 C+0 HETATM 50 O UNK 0 1.984 -1.013 3.313 0.00 0.00 O+0 HETATM 51 C UNK 0 1.801 -1.840 4.466 0.00 0.00 C+0 HETATM 52 O UNK 0 2.528 -1.265 5.559 0.00 0.00 O+0 HETATM 53 C UNK 0 2.427 -2.046 6.761 0.00 0.00 C+0 HETATM 54 C UNK 0 3.089 -1.266 7.906 0.00 0.00 C+0 HETATM 55 O UNK 0 4.510 -1.308 7.799 0.00 0.00 O+0 HETATM 56 C UNK 0 3.070 -3.421 6.534 0.00 0.00 C+0 HETATM 57 O UNK 0 2.999 -4.249 7.699 0.00 0.00 O+0 HETATM 58 C UNK 0 2.329 -4.123 5.396 0.00 0.00 C+0 HETATM 59 O UNK 0 2.953 -5.383 5.099 0.00 0.00 O+0 HETATM 60 C UNK 0 2.317 -3.258 4.136 0.00 0.00 C+0 HETATM 61 O UNK 0 1.494 -3.906 3.152 0.00 0.00 O+0 HETATM 62 C UNK 0 0.589 0.607 2.199 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.428 -0.387 1.997 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.613 2.639 -1.664 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.368 1.311 -1.695 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.836 1.419 -2.197 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.775 1.722 -3.725 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.553 2.612 -1.538 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.859 2.549 -1.204 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.769 1.372 -1.403 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.159 0.246 -2.265 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.087 -1.043 -2.426 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.537 -1.632 -1.067 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.393 -0.622 -3.189 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.806 -1.541 -4.343 0.00 0.00 C+0 HETATM 76 C UNK 0 -7.601 -3.027 -4.051 0.00 0.00 C+0 HETATM 77 O UNK 0 -8.490 -3.423 -3.004 0.00 0.00 O+0 HETATM 78 C UNK 0 -6.113 -3.373 -3.719 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.039 -4.531 -2.699 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.498 -3.825 -5.066 0.00 0.00 C+0 HETATM 81 O UNK 0 -5.702 -3.256 -6.132 0.00 0.00 O+0 HETATM 82 O UNK 0 -4.669 -4.895 -4.935 0.00 0.00 O+0 HETATM 83 C UNK 0 -4.021 -5.316 -6.139 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.637 -6.699 -6.035 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.628 -6.980 -5.061 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.231 -7.906 -3.992 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.254 -8.241 -3.008 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.957 -5.753 -4.413 0.00 0.00 C+0 HETATM 89 O UNK 0 -0.744 -6.137 -3.729 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.635 -4.678 -5.461 0.00 0.00 C+0 HETATM 91 O UNK 0 -1.387 -3.425 -4.803 0.00 0.00 O+0 HETATM 92 C UNK 0 -2.770 -4.481 -6.487 0.00 0.00 C+0 HETATM 93 O UNK 0 -2.284 -4.880 -7.788 0.00 0.00 O+0 HETATM 94 C UNK 0 -5.308 -2.091 -3.289 0.00 0.00 C+0 HETATM 95 C UNK 0 -3.930 -2.403 -2.680 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.052 -1.155 -2.688 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.642 0.032 -1.883 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.496 -0.323 -0.370 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.784 3.895 -1.203 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.869 4.950 -2.325 0.00 0.00 C+0 HETATM 101 H UNK 0 -2.563 7.215 -3.838 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.941 6.646 -3.418 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.555 8.154 -2.728 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.130 6.612 -0.477 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.349 8.129 -0.943 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.393 7.281 -2.092 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.746 7.147 -0.673 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.871 6.208 0.284 0.00 0.00 H+0 HETATM 109 H UNK 0 0.040 5.077 -1.798 0.00 0.00 H+0 HETATM 110 H UNK 0 0.286 5.037 -0.066 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.030 1.906 2.788 0.00 0.00 H+0 HETATM 112 H UNK 0 2.536 3.462 3.845 0.00 0.00 H+0 HETATM 113 H UNK 0 2.432 2.363 0.995 0.00 0.00 H+0 HETATM 114 H UNK 0 2.336 4.067 1.443 0.00 0.00 H+0 HETATM 115 H UNK 0 4.135 4.176 0.024 0.00 0.00 H+0 HETATM 116 H UNK 0 4.582 3.074 -2.060 0.00 0.00 H+0 HETATM 117 H UNK 0 5.302 1.066 -3.322 0.00 0.00 H+0 HETATM 118 H UNK 0 5.617 0.213 -1.775 0.00 0.00 H+0 HETATM 119 H UNK 0 1.480 -0.109 -1.608 0.00 0.00 H+0 HETATM 120 H UNK 0 1.379 -1.356 -2.814 0.00 0.00 H+0 HETATM 121 H UNK 0 2.914 -2.330 1.143 0.00 0.00 H+0 HETATM 122 H UNK 0 4.060 -1.871 -0.122 0.00 0.00 H+0 HETATM 123 H UNK 0 2.959 -0.669 0.572 0.00 0.00 H+0 HETATM 124 H UNK 0 0.011 -2.204 -0.753 0.00 0.00 H+0 HETATM 125 H UNK 0 2.178 -4.170 -0.369 0.00 0.00 H+0 HETATM 126 H UNK 0 3.170 -3.621 -1.741 0.00 0.00 H+0 HETATM 127 H UNK 0 0.666 -5.534 -3.210 0.00 0.00 H+0 HETATM 128 H UNK 0 7.278 1.948 -1.053 0.00 0.00 H+0 HETATM 129 H UNK 0 8.044 3.383 -2.696 0.00 0.00 H+0 HETATM 130 H UNK 0 6.382 4.868 -1.228 0.00 0.00 H+0 HETATM 131 H UNK 0 8.273 5.119 0.018 0.00 0.00 H+0 HETATM 132 H UNK 0 6.755 3.161 1.295 0.00 0.00 H+0 HETATM 133 H UNK 0 7.479 4.426 2.778 0.00 0.00 H+0 HETATM 134 H UNK 0 6.729 4.207 5.085 0.00 0.00 H+0 HETATM 135 H UNK 0 4.405 3.615 5.471 0.00 0.00 H+0 HETATM 136 H UNK 0 3.900 5.308 5.468 0.00 0.00 H+0 HETATM 137 H UNK 0 4.188 4.356 7.547 0.00 0.00 H+0 HETATM 138 H UNK 0 5.785 7.136 5.204 0.00 0.00 H+0 HETATM 139 H UNK 0 6.364 5.902 7.180 0.00 0.00 H+0 HETATM 140 H UNK 0 8.584 6.045 4.596 0.00 0.00 H+0 HETATM 141 H UNK 0 8.246 8.089 5.618 0.00 0.00 H+0 HETATM 142 H UNK 0 6.643 7.380 2.629 0.00 0.00 H+0 HETATM 143 H UNK 0 8.923 7.594 2.435 0.00 0.00 H+0 HETATM 144 H UNK 0 3.452 0.984 3.120 0.00 0.00 H+0 HETATM 145 H UNK 0 3.035 0.450 5.290 0.00 0.00 H+0 HETATM 146 H UNK 0 0.729 0.310 4.321 0.00 0.00 H+0 HETATM 147 H UNK 0 0.729 -1.881 4.702 0.00 0.00 H+0 HETATM 148 H UNK 0 1.365 -2.151 7.018 0.00 0.00 H+0 HETATM 149 H UNK 0 2.815 -1.694 8.875 0.00 0.00 H+0 HETATM 150 H UNK 0 2.776 -0.216 7.878 0.00 0.00 H+0 HETATM 151 H UNK 0 4.860 -0.587 8.354 0.00 0.00 H+0 HETATM 152 H UNK 0 4.128 -3.333 6.253 0.00 0.00 H+0 HETATM 153 H UNK 0 3.715 -3.945 8.290 0.00 0.00 H+0 HETATM 154 H UNK 0 1.303 -4.369 5.699 0.00 0.00 H+0 HETATM 155 H UNK 0 3.070 -5.819 5.967 0.00 0.00 H+0 HETATM 156 H UNK 0 3.325 -3.198 3.708 0.00 0.00 H+0 HETATM 157 H UNK 0 1.837 -4.821 3.102 0.00 0.00 H+0 HETATM 158 H UNK 0 1.222 0.558 1.308 0.00 0.00 H+0 HETATM 159 H UNK 0 0.036 -1.160 1.600 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.511 3.028 -2.684 0.00 0.00 H+0 HETATM 161 H UNK 0 0.415 2.451 -1.330 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.321 0.893 -0.688 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.811 0.614 -2.332 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.211 0.962 -4.272 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.762 1.810 -4.185 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.267 2.664 -3.941 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.329 3.403 -0.717 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.695 1.733 -1.863 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.032 1.011 -0.405 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.139 0.647 -3.287 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.387 -2.308 -1.179 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.762 -2.212 -0.568 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.882 -0.863 -0.373 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.291 0.382 -3.618 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.231 -0.540 -2.483 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.242 -1.261 -5.241 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.861 -1.348 -4.571 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.931 -3.597 -4.929 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.391 -3.167 -3.268 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.472 -4.269 -1.731 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.579 -5.410 -3.073 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.012 -4.856 -2.506 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.729 -5.292 -6.976 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.846 -7.554 -5.576 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.601 -8.827 -4.456 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.079 -7.423 -3.496 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.675 -8.890 -2.412 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.602 -5.325 -3.637 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.999 -6.944 -3.215 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.698 -4.933 -5.971 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.821 -3.595 -4.019 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.030 -3.420 -6.561 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.341 -5.852 -7.836 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.081 -1.563 -4.230 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.007 -2.814 -1.670 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.427 -3.165 -3.279 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.058 -1.420 -2.310 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.910 -0.882 -3.737 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.504 -0.733 -0.147 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.642 0.541 0.286 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.198 -1.085 -0.042 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.321 4.343 -0.354 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.230 4.645 -3.160 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.887 5.002 -2.733 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 4 100 1 3 CONECT 3 2 104 105 106 CONECT 4 5 2 107 108 CONECT 5 6 4 109 110 CONECT 6 64 99 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 62 11 9 111 CONECT 11 12 10 CONECT 12 47 11 13 112 CONECT 13 14 12 113 114 CONECT 14 13 15 CONECT 15 34 16 14 115 CONECT 16 17 15 CONECT 17 30 16 18 116 CONECT 18 19 17 117 118 CONECT 19 18 20 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 23 119 120 CONECT 23 22 26 25 24 CONECT 24 23 121 122 123 CONECT 25 23 124 CONECT 26 23 27 125 126 CONECT 27 26 29 28 CONECT 28 27 CONECT 29 27 127 CONECT 30 32 17 31 128 CONECT 31 30 129 CONECT 32 34 30 33 130 CONECT 33 32 131 CONECT 34 15 32 35 132 CONECT 35 34 36 CONECT 36 45 37 35 133 CONECT 37 38 36 CONECT 38 41 37 39 134 CONECT 39 40 38 135 136 CONECT 40 39 137 CONECT 41 43 38 42 138 CONECT 42 41 139 CONECT 43 45 41 44 140 CONECT 44 43 141 CONECT 45 36 43 46 142 CONECT 46 45 143 CONECT 47 49 12 48 144 CONECT 48 47 145 CONECT 49 62 47 50 146 CONECT 50 49 51 CONECT 51 60 52 50 147 CONECT 52 53 51 CONECT 53 56 52 54 148 CONECT 54 55 53 149 150 CONECT 55 54 151 CONECT 56 58 53 57 152 CONECT 57 56 153 CONECT 58 60 56 59 154 CONECT 59 58 155 CONECT 60 51 58 61 156 CONECT 61 60 157 CONECT 62 10 49 63 158 CONECT 63 62 159 CONECT 64 65 6 160 161 CONECT 65 66 64 162 163 CONECT 66 97 68 65 67 CONECT 67 66 164 165 166 CONECT 68 69 66 99 CONECT 69 68 70 167 CONECT 70 71 69 168 169 CONECT 71 72 97 70 170 CONECT 72 74 94 71 73 CONECT 73 72 171 172 173 CONECT 74 72 75 174 175 CONECT 75 76 74 176 177 CONECT 76 77 75 78 178 CONECT 77 76 179 CONECT 78 94 79 80 76 CONECT 79 78 180 181 182 CONECT 80 78 82 81 CONECT 81 80 CONECT 82 80 83 CONECT 83 84 92 82 183 CONECT 84 85 83 CONECT 85 84 88 86 184 CONECT 86 87 85 185 186 CONECT 87 86 187 CONECT 88 89 90 85 188 CONECT 89 88 189 CONECT 90 91 92 88 190 CONECT 91 90 191 CONECT 92 93 83 90 192 CONECT 93 92 193 CONECT 94 78 72 95 194 CONECT 95 94 96 195 196 CONECT 96 95 97 197 198 CONECT 97 96 71 66 98 CONECT 98 97 199 200 201 CONECT 99 68 6 100 202 CONECT 100 99 2 203 204 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 3 CONECT 105 3 CONECT 106 3 CONECT 107 4 CONECT 108 4 CONECT 109 5 CONECT 110 5 CONECT 111 10 CONECT 112 12 CONECT 113 13 CONECT 114 13 CONECT 115 15 CONECT 116 17 CONECT 117 18 CONECT 118 18 CONECT 119 22 CONECT 120 22 CONECT 121 24 CONECT 122 24 CONECT 123 24 CONECT 124 25 CONECT 125 26 CONECT 126 26 CONECT 127 29 CONECT 128 30 CONECT 129 31 CONECT 130 32 CONECT 131 33 CONECT 132 34 CONECT 133 36 CONECT 134 38 CONECT 135 39 CONECT 136 39 CONECT 137 40 CONECT 138 41 CONECT 139 42 CONECT 140 43 CONECT 141 44 CONECT 142 45 CONECT 143 46 CONECT 144 47 CONECT 145 48 CONECT 146 49 CONECT 147 51 CONECT 148 53 CONECT 149 54 CONECT 150 54 CONECT 151 55 CONECT 152 56 CONECT 153 57 CONECT 154 58 CONECT 155 59 CONECT 156 60 CONECT 157 61 CONECT 158 62 CONECT 159 63 CONECT 160 64 CONECT 161 64 CONECT 162 65 CONECT 163 65 CONECT 164 67 CONECT 165 67 CONECT 166 67 CONECT 167 69 CONECT 168 70 CONECT 169 70 CONECT 170 71 CONECT 171 73 CONECT 172 73 CONECT 173 73 CONECT 174 74 CONECT 175 74 CONECT 176 75 CONECT 177 75 CONECT 178 76 CONECT 179 77 CONECT 180 79 CONECT 181 79 CONECT 182 79 CONECT 183 83 CONECT 184 85 CONECT 185 86 CONECT 186 86 CONECT 187 87 CONECT 188 88 CONECT 189 89 CONECT 190 90 CONECT 191 91 CONECT 192 92 CONECT 193 93 CONECT 194 94 CONECT 195 95 CONECT 196 95 CONECT 197 96 CONECT 198 96 CONECT 199 98 CONECT 200 98 CONECT 201 98 CONECT 202 99 CONECT 203 100 CONECT 204 100 MASTER 0 0 0 0 0 0 0 0 204 0 426 0 END SMILES for NP0034305 (dianversicoside C)[H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[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 NP0034305 (dianversicoside C)InChI=1S/C66H104O34/c1-60(2)14-16-66(17-15-63(5)26(27(66)18-60)8-9-33-62(4)12-11-35(70)65(7,34(62)10-13-64(33,63)6)58(87)99-55-49(85)45(81)40(76)30(23-69)94-55)59(88)100-56-50(86)51(97-53-47(83)43(79)38(74)28(21-67)92-53)42(78)32(95-56)25-91-57-52(98-54-48(84)44(80)39(75)29(22-68)93-54)46(82)41(77)31(96-57)24-90-37(73)20-61(3,89)19-36(71)72/h8,27-35,38-57,67-70,74-86,89H,9-25H2,1-7H3,(H,71,72)/t27-,28+,29+,30+,31+,32+,33+,34+,35-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,54-,55-,56-,57+,61-,62+,63+,64+,65-,66-/m0/s1 3D Structure for NP0034305 (dianversicoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H104O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1441.5240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1440.64090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-[(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy]-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-5-{[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-[(4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbonyloxy]-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[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/C66H104O34/c1-60(2)14-16-66(17-15-63(5)26(27(66)18-60)8-9-33-62(4)12-11-35(70)65(7,34(62)10-13-64(33,63)6)58(87)99-55-49(85)45(81)40(76)30(23-69)94-55)59(88)100-56-50(86)51(97-53-47(83)43(79)38(74)28(21-67)92-53)42(78)32(95-56)25-91-57-52(98-54-48(84)44(80)39(75)29(22-68)93-54)46(82)41(77)31(96-57)24-90-37(73)20-61(3,89)19-36(71)72/h8,27-35,38-57,67-70,74-86,89H,9-25H2,1-7H3,(H,71,72)/t27-,28+,29+,30+,31+,32+,33+,34+,35-,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,54-,55-,56-,57+,61-,62+,63+,64+,65-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AIBXBOWACXMYQP-SOZRLZBRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28532969 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 65757 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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