Showing NP-Card for ardisianoside K (NP0032673)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:24:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ardisianoside K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | ARDISIANOSIDE K belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ardisianoside K is found in Ardisia japonica. ardisianoside K was first documented in 2007 (Chang, X., et al.). Based on a literature review very few articles have been published on ARDISIANOSIDE K. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032673 (ardisianoside K)
Mrv1652306202101243D
161170 0 0 0 0 999 V2000
5.3348 0.0118 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -1.2941 1.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3202 -1.9331 2.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9525 -3.2134 2.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1419 -4.1870 1.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -4.4835 2.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0152 -5.2807 1.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7447 -4.4439 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -5.1324 -0.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5267 -4.9115 -0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9765 -4.1659 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 -2.9092 -1.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4981 -2.0730 -0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -1.2057 -0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9332 -1.9972 -0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1614 -1.0967 -0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0590 -0.0025 0.8479 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1462 -0.7086 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 0.7733 0.6341 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6027 1.9615 1.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7472 2.9598 1.4032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1843 2.3641 1.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4741 2.0705 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 1.0455 0.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6471 0.4085 0.6221 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7874 1.3715 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6840 2.7054 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 3.5217 1.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4335 4.2732 -0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8994 4.7733 -0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0636 6.0593 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8668 3.6990 -0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2209 4.1027 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2492 5.0766 1.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0328 5.5445 2.2650 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9231 4.4523 2.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1452 3.5621 3.6174 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1785 4.3375 4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 5.1538 2.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0920 5.7776 1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 4.6660 1.8334 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3132 3.4147 0.9450 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9876 3.8886 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5848 -0.1129 0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0303 -0.7429 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 0.7641 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 -3.0852 -2.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4639 -2.6635 -3.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 -1.2559 -3.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5372 -0.8467 -4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 -1.3356 -5.7591 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9150 -2.5097 -6.5567 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9042 -3.7245 -5.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 -1.6527 -5.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9242 -1.5314 -6.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 -0.6631 -4.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4724 -0.8495 -3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -0.8892 -2.9051 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0380 0.2945 -2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 -4.5565 -1.8886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9870 -4.6657 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -5.7008 2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -6.5959 3.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6031 -7.0567 3.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9228 -7.7078 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7520 -5.8822 4.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0494 -6.7543 5.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 -5.3442 3.8859 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6988 -4.5995 4.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3033 -3.0701 1.8683 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2416 -2.2859 2.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1126 -2.3765 0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3888 -2.1109 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3726 -1.0456 0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1230 -0.4505 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 -0.1856 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0670 0.5449 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9509 0.6706 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3883 -1.9200 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1913 -3.5368 3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 -3.5410 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 -6.1542 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 -6.2011 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -5.8830 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 -4.4207 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -2.4350 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 -0.6971 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -2.6618 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -2.6697 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -0.6190 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -1.7329 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 -1.7389 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 -0.7856 2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -0.2090 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 1.2343 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 2.5127 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 1.6346 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 3.7707 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 3.4042 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 1.5204 3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 2.9917 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 1.4946 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 1.3804 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 -0.3113 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -0.1573 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7714 0.9057 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7590 2.7876 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 5.1312 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3416 3.6310 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3983 6.8543 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0879 6.4450 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8260 5.8729 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6879 3.5262 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7356 2.7462 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7753 3.4179 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6603 4.1828 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0368 5.8382 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3563 5.8619 3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6362 6.4514 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3421 2.8273 3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0965 3.0234 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3577 3.7237 5.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 5.7132 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 4.9373 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 4.5469 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 3.0650 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 4.4797 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -1.1878 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 0.0035 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -1.5449 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 1.4752 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 0.1527 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 1.3310 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 -2.4868 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 -0.7256 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 -0.5167 -6.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 -2.6879 -7.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -2.2945 -6.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -3.5141 -4.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 -2.6717 -4.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8800 -2.3316 -6.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1086 0.3700 -4.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0374 -0.9206 -4.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -1.6840 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 0.3085 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 -5.1361 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 -4.3178 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -7.4770 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -6.2067 4.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -7.7636 4.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -7.0781 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 -5.0399 4.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 -6.8426 6.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -6.1700 3.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 -5.1998 5.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7679 -4.0498 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7192 -1.7026 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5621 -3.0207 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0009 -1.9298 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0103 -0.3443 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8955 -0.6744 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
17 24 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
24 22 1 0 0 0 0
62 7 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
24 25 1 0 0 0 0
22 42 1 0 0 0 0
26 25 1 0 0 0 0
27 42 1 0 0 0 0
58 59 1 0 0 0 0
64 65 1 0 0 0 0
58 56 1 0 0 0 0
27 28 1 0 0 0 0
42 41 1 0 0 0 0
41 39 1 0 0 0 0
39 36 1 0 0 0 0
28 36 1 0 0 0 0
56 54 1 0 0 0 0
54 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
28 29 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
34 30 1 0 0 0 0
30 29 1 0 0 0 0
14 13 1 0 0 0 0
44 45 1 1 0 0 0
12 47 1 0 0 0 0
17 18 1 1 0 0 0
47 60 1 0 0 0 0
22 23 1 1 0 0 0
60 9 1 0 0 0 0
28107 1 1 0 0 0
9 10 1 0 0 0 0
36 37 1 1 0 0 0
10 11 1 0 0 0 0
44 46 1 0 0 0 0
11 12 1 0 0 0 0
19 95 1 6 0 0 0
42 43 1 6 0 0 0
9 8 1 0 0 0 0
30 31 1 6 0 0 0
60 61 1 0 0 0 0
24103 1 6 0 0 0
47 48 1 0 0 0 0
39 40 1 0 0 0 0
15 14 1 0 0 0 0
52 53 1 0 0 0 0
49 58 1 0 0 0 0
7 6 1 0 0 0 0
15 16 1 0 0 0 0
14 44 1 0 0 0 0
44 19 1 0 0 0 0
17 16 1 0 0 0 0
17 19 1 0 0 0 0
6 68 1 0 0 0 0
74 72 1 0 0 0 0
72 70 1 0 0 0 0
70 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 74 1 0 0 0 0
4 5 1 0 0 0 0
72 73 1 0 0 0 0
6 5 1 0 0 0 0
49 48 1 0 0 0 0
68 66 1 0 0 0 0
30 32 1 0 0 0 0
66 63 1 0 0 0 0
32 33 1 0 0 0 0
63 62 1 0 0 0 0
37 38 1 0 0 0 0
41 40 1 0 0 0 0
26 27 2 0 0 0 0
51 52 1 0 0 0 0
63 64 1 0 0 0 0
7 8 1 0 0 0 0
12 13 1 0 0 0 0
74 75 1 0 0 0 0
2 1 1 0 0 0 0
70 71 1 0 0 0 0
57143 1 0 0 0 0
49135 1 1 0 0 0
54140 1 1 0 0 0
55141 1 0 0 0 0
56142 1 6 0 0 0
58144 1 1 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
51136 1 6 0 0 0
53139 1 0 0 0 0
59145 1 0 0 0 0
69155 1 0 0 0 0
7 82 1 6 0 0 0
66152 1 1 0 0 0
67153 1 0 0 0 0
68154 1 6 0 0 0
6 81 1 1 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
63148 1 6 0 0 0
65151 1 0 0 0 0
12 86 1 6 0 0 0
9 83 1 6 0 0 0
60146 1 6 0 0 0
61147 1 0 0 0 0
47134 1 1 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
14 87 1 6 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
26106 1 0 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
41124 1 1 0 0 0
39123 1 1 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
45128 1 0 0 0 0
45129 1 0 0 0 0
45130 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
18 94 1 0 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
37120 1 0 0 0 0
37121 1 0 0 0 0
46131 1 0 0 0 0
46132 1 0 0 0 0
46133 1 0 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
31110 1 0 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
71157 1 0 0 0 0
75161 1 0 0 0 0
74160 1 1 0 0 0
4 80 1 1 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 6 0 0 0
70156 1 6 0 0 0
72158 1 6 0 0 0
73159 1 0 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
38122 1 0 0 0 0
M END
3D MOL for NP0032673 (ardisianoside K)
RDKit 3D
161170 0 0 0 0 0 0 0 0999 V2000
5.3348 0.0118 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -1.2941 1.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3202 -1.9331 2.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9525 -3.2134 2.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1419 -4.1870 1.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -4.4835 2.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0152 -5.2807 1.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7447 -4.4439 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -5.1324 -0.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5267 -4.9115 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -4.1659 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 -2.9092 -1.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4981 -2.0730 -0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -1.2057 -0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9332 -1.9972 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 -1.0967 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -0.0025 0.8479 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1462 -0.7086 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 0.7733 0.6341 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6027 1.9615 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 2.9598 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 2.3641 1.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4741 2.0705 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 1.0455 0.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6471 0.4085 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7874 1.3715 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6840 2.7054 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 3.5217 1.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4335 4.2732 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8994 4.7733 -0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0636 6.0593 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8668 3.6990 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2209 4.1027 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2492 5.0766 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0328 5.5445 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9231 4.4523 2.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1452 3.5621 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1785 4.3375 4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 5.1538 2.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0920 5.7776 1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 4.6660 1.8334 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3132 3.4147 0.9450 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9876 3.8886 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5848 -0.1129 0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0303 -0.7429 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 0.7641 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 -3.0852 -2.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4639 -2.6635 -3.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 -1.2559 -3.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5372 -0.8467 -4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 -1.3356 -5.7591 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9150 -2.5097 -6.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -3.7245 -5.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 -1.6527 -5.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9242 -1.5314 -6.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 -0.6631 -4.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4724 -0.8495 -3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -0.8892 -2.9051 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0380 0.2945 -2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 -4.5565 -1.8886 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.9868 -6.5959 3.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.9228 -7.7078 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7520 -5.8822 4.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0494 -6.7543 5.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 -5.3442 3.8859 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6988 -4.5995 4.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3033 -3.0701 1.8683 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.1126 -2.3765 0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.3421 2.8273 3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0965 3.0234 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3577 3.7237 5.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 5.7132 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 4.9373 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 4.5469 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 3.0650 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 4.4797 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -1.1878 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 0.0035 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -1.5449 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 1.4752 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 0.1527 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 1.3310 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 -2.4868 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 -0.7256 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 -0.5167 -6.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 -2.6879 -7.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -2.2945 -6.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -3.5141 -4.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 -2.6717 -4.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8800 -2.3316 -6.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0374 -0.9206 -4.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1730 -5.1361 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 -4.3178 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -7.4770 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -6.2067 4.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -7.7636 4.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -7.0781 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 -5.0399 4.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 -6.8426 6.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -6.1700 3.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 -5.1998 5.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7679 -4.0498 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7192 -1.7026 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0009 -1.9298 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0103 -0.3443 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8955 -0.6744 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
17 24 1 0
19 20 1 0
20 21 1 0
21 22 1 0
24 22 1 0
62 7 1 0
66 67 1 0
68 69 1 0
24 25 1 0
22 42 1 0
26 25 1 0
27 42 1 0
58 59 1 0
64 65 1 0
58 56 1 0
27 28 1 0
42 41 1 0
41 39 1 0
39 36 1 0
28 36 1 0
56 54 1 0
54 51 1 0
51 50 1 0
50 49 1 0
54 55 1 0
56 57 1 0
28 29 1 0
36 35 1 0
35 34 1 0
34 30 1 0
30 29 1 0
14 13 1 0
44 45 1 1
12 47 1 0
17 18 1 1
47 60 1 0
22 23 1 1
60 9 1 0
28107 1 1
9 10 1 0
36 37 1 1
10 11 1 0
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11 12 1 0
19 95 1 6
42 43 1 6
9 8 1 0
30 31 1 6
60 61 1 0
24103 1 6
47 48 1 0
39 40 1 0
15 14 1 0
52 53 1 0
49 58 1 0
7 6 1 0
15 16 1 0
14 44 1 0
44 19 1 0
17 16 1 0
17 19 1 0
6 68 1 0
74 72 1 0
72 70 1 0
70 4 1 0
4 3 1 0
3 2 1 0
2 74 1 0
4 5 1 0
72 73 1 0
6 5 1 0
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68 66 1 0
30 32 1 0
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63 62 1 0
37 38 1 0
41 40 1 0
26 27 2 0
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2 1 1 0
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57143 1 0
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58144 1 1
52137 1 0
52138 1 0
51136 1 6
53139 1 0
59145 1 0
69155 1 0
7 82 1 6
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64150 1 0
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65151 1 0
12 86 1 6
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10 84 1 0
10 85 1 0
15 88 1 0
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16 90 1 0
16 91 1 0
20 96 1 0
20 97 1 0
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26106 1 0
25104 1 0
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39123 1 1
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29109 1 0
45128 1 0
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45130 1 0
18 92 1 0
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23100 1 0
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23102 1 0
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46133 1 0
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31110 1 0
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31112 1 0
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1 78 1 0
2 79 1 6
70156 1 6
72158 1 6
73159 1 0
32113 1 0
32114 1 0
33115 1 0
38122 1 0
M END
3D SDF for NP0032673 (ardisianoside K)
Mrv1652306202101243D
161170 0 0 0 0 999 V2000
5.3348 0.0118 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -1.2941 1.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3202 -1.9331 2.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9525 -3.2134 2.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1419 -4.1870 1.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -4.4835 2.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0152 -5.2807 1.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7447 -4.4439 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -5.1324 -0.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5267 -4.9115 -0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9765 -4.1659 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 -2.9092 -1.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4981 -2.0730 -0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -1.2057 -0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9332 -1.9972 -0.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1614 -1.0967 -0.2547 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0590 -0.0025 0.8479 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1462 -0.7086 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 0.7733 0.6341 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6027 1.9615 1.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7472 2.9598 1.4032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1843 2.3641 1.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4741 2.0705 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 1.0455 0.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6471 0.4085 0.6221 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7874 1.3715 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6840 2.7054 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 3.5217 1.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4335 4.2732 -0.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8994 4.7733 -0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0636 6.0593 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8668 3.6990 -0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2209 4.1027 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2492 5.0766 1.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0328 5.5445 2.2650 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9231 4.4523 2.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1452 3.5621 3.6174 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1785 4.3375 4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 5.1538 2.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0920 5.7776 1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 4.6660 1.8334 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3132 3.4147 0.9450 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9876 3.8886 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5848 -0.1129 0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0303 -0.7429 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 0.7641 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 -3.0852 -2.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4639 -2.6635 -3.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 -1.2559 -3.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5372 -0.8467 -4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 -1.3356 -5.7591 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9150 -2.5097 -6.5567 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9042 -3.7245 -5.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 -1.6527 -5.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9242 -1.5314 -6.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 -0.6631 -4.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4724 -0.8495 -3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -0.8892 -2.9051 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0380 0.2945 -2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 -4.5565 -1.8886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9870 -4.6657 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -5.7008 2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -6.5959 3.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6031 -7.0567 3.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9228 -7.7078 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7520 -5.8822 4.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0494 -6.7543 5.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 -5.3442 3.8859 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6988 -4.5995 4.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3033 -3.0701 1.8683 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2416 -2.2859 2.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1126 -2.3765 0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3888 -2.1109 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3726 -1.0456 0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1230 -0.4505 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 -0.1856 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0670 0.5449 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9509 0.6706 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3883 -1.9200 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1913 -3.5368 3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 -3.5410 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 -6.1542 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 -6.2011 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -5.8830 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 -4.4207 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -2.4350 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 -0.6971 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -2.6618 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -2.6697 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -0.6190 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -1.7329 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 -1.7389 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5629 -0.2090 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 1.2343 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 2.5127 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 1.6346 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 3.7707 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 3.4042 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 1.5204 3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 2.9917 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 1.4946 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 1.3804 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 -0.3113 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -0.1573 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7714 0.9057 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7590 2.7876 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 5.1312 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3416 3.6310 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3983 6.8543 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0879 6.4450 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6879 3.5262 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7753 3.4179 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6603 4.1828 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0368 5.8382 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3563 5.8619 3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6362 6.4514 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3421 2.8273 3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0965 3.0234 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3577 3.7237 5.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 5.7132 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 4.9373 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 4.5469 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 3.0650 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 4.4797 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -1.1878 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 0.0035 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -1.5449 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 1.4752 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 0.1527 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 1.3310 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 -2.4868 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 -0.7256 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 -0.5167 -6.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 -2.6879 -7.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -2.2945 -6.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -3.5141 -4.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 -2.6717 -4.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8800 -2.3316 -6.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1086 0.3700 -4.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0374 -0.9206 -4.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -1.6840 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 0.3085 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 -5.1361 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 -4.3178 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -7.4770 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -6.2067 4.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -7.7636 4.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -7.0781 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 -5.0399 4.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 -6.8426 6.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -6.1700 3.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 -5.1998 5.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7679 -4.0498 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7192 -1.7026 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5621 -3.0207 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0009 -1.9298 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0103 -0.3443 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8955 -0.6744 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
17 24 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
24 22 1 0 0 0 0
62 7 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
24 25 1 0 0 0 0
22 42 1 0 0 0 0
26 25 1 0 0 0 0
27 42 1 0 0 0 0
58 59 1 0 0 0 0
64 65 1 0 0 0 0
58 56 1 0 0 0 0
27 28 1 0 0 0 0
42 41 1 0 0 0 0
41 39 1 0 0 0 0
39 36 1 0 0 0 0
28 36 1 0 0 0 0
56 54 1 0 0 0 0
54 51 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
28 29 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
34 30 1 0 0 0 0
30 29 1 0 0 0 0
14 13 1 0 0 0 0
44 45 1 1 0 0 0
12 47 1 0 0 0 0
17 18 1 1 0 0 0
47 60 1 0 0 0 0
22 23 1 1 0 0 0
60 9 1 0 0 0 0
28107 1 1 0 0 0
9 10 1 0 0 0 0
36 37 1 1 0 0 0
10 11 1 0 0 0 0
44 46 1 0 0 0 0
11 12 1 0 0 0 0
19 95 1 6 0 0 0
42 43 1 6 0 0 0
9 8 1 0 0 0 0
30 31 1 6 0 0 0
60 61 1 0 0 0 0
24103 1 6 0 0 0
47 48 1 0 0 0 0
39 40 1 0 0 0 0
15 14 1 0 0 0 0
52 53 1 0 0 0 0
49 58 1 0 0 0 0
7 6 1 0 0 0 0
15 16 1 0 0 0 0
14 44 1 0 0 0 0
44 19 1 0 0 0 0
17 16 1 0 0 0 0
17 19 1 0 0 0 0
6 68 1 0 0 0 0
74 72 1 0 0 0 0
72 70 1 0 0 0 0
70 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 74 1 0 0 0 0
4 5 1 0 0 0 0
72 73 1 0 0 0 0
6 5 1 0 0 0 0
49 48 1 0 0 0 0
68 66 1 0 0 0 0
30 32 1 0 0 0 0
66 63 1 0 0 0 0
32 33 1 0 0 0 0
63 62 1 0 0 0 0
37 38 1 0 0 0 0
41 40 1 0 0 0 0
26 27 2 0 0 0 0
51 52 1 0 0 0 0
63 64 1 0 0 0 0
7 8 1 0 0 0 0
12 13 1 0 0 0 0
74 75 1 0 0 0 0
2 1 1 0 0 0 0
70 71 1 0 0 0 0
57143 1 0 0 0 0
49135 1 1 0 0 0
54140 1 1 0 0 0
55141 1 0 0 0 0
56142 1 6 0 0 0
58144 1 1 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
51136 1 6 0 0 0
53139 1 0 0 0 0
59145 1 0 0 0 0
69155 1 0 0 0 0
7 82 1 6 0 0 0
66152 1 1 0 0 0
67153 1 0 0 0 0
68154 1 6 0 0 0
6 81 1 1 0 0 0
64149 1 0 0 0 0
64150 1 0 0 0 0
63148 1 6 0 0 0
65151 1 0 0 0 0
12 86 1 6 0 0 0
9 83 1 6 0 0 0
60146 1 6 0 0 0
61147 1 0 0 0 0
47134 1 1 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
14 87 1 6 0 0 0
16 90 1 0 0 0 0
16 91 1 0 0 0 0
20 96 1 0 0 0 0
20 97 1 0 0 0 0
21 98 1 0 0 0 0
21 99 1 0 0 0 0
26106 1 0 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
41124 1 1 0 0 0
39123 1 1 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
45128 1 0 0 0 0
45129 1 0 0 0 0
45130 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
18 94 1 0 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
23102 1 0 0 0 0
37120 1 0 0 0 0
37121 1 0 0 0 0
46131 1 0 0 0 0
46132 1 0 0 0 0
46133 1 0 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
31110 1 0 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
71157 1 0 0 0 0
75161 1 0 0 0 0
74160 1 1 0 0 0
4 80 1 1 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 6 0 0 0
70156 1 6 0 0 0
72158 1 6 0 0 0
73159 1 0 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 0 0 0 0
38122 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032673
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]6([H])O[C@]6([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O22/c1-22-31(58)35(62)38(65)44(68-22)74-41-37(64)33(60)26(18-55)70-47(41)71-27-19-67-46(40(34(27)61)73-45-39(66)36(63)32(59)25(17-54)69-45)72-30-11-12-50(5)28(48(30,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,20-56)14-15-53(24,21-57)43-42(75-43)52(23,51)7/h8,22,24-47,54-66H,9-21H2,1-7H3/t22-,24-,25+,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+/m0/s1
> <INCHI_KEY>
WLCKGGTZSALHSX-AQYMXCBLSA-N
> <FORMULA>
C53H86O22
> <MOLECULAR_WEIGHT>
1075.249
> <EXACT_MASS>
1074.561074409
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
113.53406883791139
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(3S,4S,5R,6S)-6-{[(1S,2R,5R,7S,10R,11R,15S,17S,20S,21S,23R)-17,20-bis(hydroxymethyl)-1,2,6,6,10,17-hexamethyl-22-oxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,20}.0^{21,23}]tricos-13-en-7-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
0.25
> <JCHEM_LOGP>
-1.5526027946666676
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.294451198262657
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841768424913083
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536375
> <JCHEM_POLAR_SURFACE_AREA>
349.36
> <JCHEM_REFRACTIVITY>
256.81660000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(3S,4S,5R,6S)-6-{[(1S,2R,5R,7S,10R,11R,15S,17S,20S,21S,23R)-17,20-bis(hydroxymethyl)-1,2,6,6,10,17-hexamethyl-22-oxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,20}.0^{21,23}]tricos-13-en-7-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032673 (ardisianoside K)
RDKit 3D
161170 0 0 0 0 0 0 0 0999 V2000
5.3348 0.0118 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -1.2941 1.4564 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3202 -1.9331 2.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9525 -3.2134 2.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1419 -4.1870 1.9514 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -4.4835 2.6216 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0152 -5.2807 1.6199 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7447 -4.4439 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -5.1324 -0.5674 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5267 -4.9115 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -4.1659 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 -2.9092 -1.7263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4981 -2.0730 -0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3592 -1.2057 -0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9332 -1.9972 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 -1.0967 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -0.0025 0.8479 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1462 -0.7086 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7097 0.7733 0.6341 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6027 1.9615 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 2.9598 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 2.3641 1.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4741 2.0705 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 1.0455 0.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6471 0.4085 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7874 1.3715 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6840 2.7054 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 3.5217 1.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4335 4.2732 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8994 4.7733 -0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0636 6.0593 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8668 3.6990 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2209 4.1027 -0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2492 5.0766 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0328 5.5445 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9231 4.4523 2.3593 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1452 3.5621 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1785 4.3375 4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 5.1538 2.5125 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0920 5.7776 1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 4.6660 1.8334 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3132 3.4147 0.9450 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9876 3.8886 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5848 -0.1129 0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0303 -0.7429 1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 0.7641 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1392 -3.0852 -2.0215 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4639 -2.6635 -3.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7189 -1.2559 -3.4575 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5372 -0.8467 -4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5032 -1.3356 -5.7591 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9150 -2.5097 -6.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -3.7245 -5.8152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8802 -1.6527 -5.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9242 -1.5314 -6.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 -0.6631 -4.0179 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4724 -0.8495 -3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 -0.8892 -2.9051 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0380 0.2945 -2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5507 -4.5565 -1.8886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9870 -4.6657 -1.9225 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -5.7008 2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -6.5959 3.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6031 -7.0567 3.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -7.7078 2.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7520 -5.8822 4.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0494 -6.7543 5.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 -5.3442 3.8859 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6988 -4.5995 4.9502 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3033 -3.0701 1.8683 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2416 -2.2859 2.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1126 -2.3765 0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3888 -2.1109 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3726 -1.0456 0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1230 -0.4505 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4181 -0.1856 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0670 0.5449 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9509 0.6706 2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3883 -1.9200 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1913 -3.5368 3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 -3.5410 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 -6.1542 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 -6.2011 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -5.8830 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2549 -4.4207 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -2.4350 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 -0.6971 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -2.6618 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -2.6697 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 -0.6190 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -1.7329 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7831 -1.7389 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1692 -0.7856 2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -0.2090 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 1.2343 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 2.5127 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 1.6346 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 3.7707 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 3.4042 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 1.5204 3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5738 2.9917 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 1.4946 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0876 1.3804 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7673 -0.3113 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -0.1573 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7714 0.9057 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7590 2.7876 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 5.1312 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3416 3.6310 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3983 6.8543 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0879 6.4450 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8260 5.8729 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6879 3.5262 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7356 2.7462 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7753 3.4179 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6603 4.1828 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0368 5.8382 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3563 5.8619 3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6362 6.4514 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3421 2.8273 3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0965 3.0234 3.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3577 3.7237 5.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4941 5.7132 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 4.9373 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 4.5469 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 3.0650 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 4.4797 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -1.1878 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0882 0.0035 2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3701 -1.5449 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 1.4752 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 0.1527 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 1.3310 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 -2.4868 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9463 -0.7256 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6238 -0.5167 -6.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5055 -2.6879 -7.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8836 -2.2945 -6.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -3.5141 -4.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 -2.6717 -4.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8800 -2.3316 -6.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1086 0.3700 -4.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0374 -0.9206 -4.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4786 -1.6840 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8842 0.3085 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 -5.1361 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3019 -4.3178 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -7.4770 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 -6.2067 4.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -7.7636 4.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -7.0781 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 -5.0399 4.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 -6.8426 6.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -6.1700 3.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 -5.1998 5.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7679 -4.0498 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7192 -1.7026 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5621 -3.0207 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0009 -1.9298 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0103 -0.3443 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8955 -0.6744 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
17 24 1 0
19 20 1 0
20 21 1 0
21 22 1 0
24 22 1 0
62 7 1 0
66 67 1 0
68 69 1 0
24 25 1 0
22 42 1 0
26 25 1 0
27 42 1 0
58 59 1 0
64 65 1 0
58 56 1 0
27 28 1 0
42 41 1 0
41 39 1 0
39 36 1 0
28 36 1 0
56 54 1 0
54 51 1 0
51 50 1 0
50 49 1 0
54 55 1 0
56 57 1 0
28 29 1 0
36 35 1 0
35 34 1 0
34 30 1 0
30 29 1 0
14 13 1 0
44 45 1 1
12 47 1 0
17 18 1 1
47 60 1 0
22 23 1 1
60 9 1 0
28107 1 1
9 10 1 0
36 37 1 1
10 11 1 0
44 46 1 0
11 12 1 0
19 95 1 6
42 43 1 6
9 8 1 0
30 31 1 6
60 61 1 0
24103 1 6
47 48 1 0
39 40 1 0
15 14 1 0
52 53 1 0
49 58 1 0
7 6 1 0
15 16 1 0
14 44 1 0
44 19 1 0
17 16 1 0
17 19 1 0
6 68 1 0
74 72 1 0
72 70 1 0
70 4 1 0
4 3 1 0
3 2 1 0
2 74 1 0
4 5 1 0
72 73 1 0
6 5 1 0
49 48 1 0
68 66 1 0
30 32 1 0
66 63 1 0
32 33 1 0
63 62 1 0
37 38 1 0
41 40 1 0
26 27 2 0
51 52 1 0
63 64 1 0
7 8 1 0
12 13 1 0
74 75 1 0
2 1 1 0
70 71 1 0
57143 1 0
49135 1 1
54140 1 1
55141 1 0
56142 1 6
58144 1 1
52137 1 0
52138 1 0
51136 1 6
53139 1 0
59145 1 0
69155 1 0
7 82 1 6
66152 1 1
67153 1 0
68154 1 6
6 81 1 1
64149 1 0
64150 1 0
63148 1 6
65151 1 0
12 86 1 6
9 83 1 6
60146 1 6
61147 1 0
47134 1 1
10 84 1 0
10 85 1 0
15 88 1 0
15 89 1 0
14 87 1 6
16 90 1 0
16 91 1 0
20 96 1 0
20 97 1 0
21 98 1 0
21 99 1 0
26106 1 0
25104 1 0
25105 1 0
41124 1 1
39123 1 1
35118 1 0
35119 1 0
34116 1 0
34117 1 0
29108 1 0
29109 1 0
45128 1 0
45129 1 0
45130 1 0
18 92 1 0
18 93 1 0
18 94 1 0
23100 1 0
23101 1 0
23102 1 0
37120 1 0
37121 1 0
46131 1 0
46132 1 0
46133 1 0
43125 1 0
43126 1 0
43127 1 0
31110 1 0
31111 1 0
31112 1 0
71157 1 0
75161 1 0
74160 1 1
4 80 1 1
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 6
70156 1 6
72158 1 6
73159 1 0
32113 1 0
32114 1 0
33115 1 0
38122 1 0
M END
PDB for NP0032673 (ardisianoside K)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 5.335 0.012 1.754 0.00 0.00 C+0 HETATM 2 C UNK 0 6.064 -1.294 1.456 0.00 0.00 C+0 HETATM 3 O UNK 0 6.320 -1.933 2.715 0.00 0.00 O+0 HETATM 4 C UNK 0 6.952 -3.213 2.604 0.00 0.00 C+0 HETATM 5 O UNK 0 6.142 -4.187 1.951 0.00 0.00 O+0 HETATM 6 C UNK 0 4.893 -4.484 2.622 0.00 0.00 C+0 HETATM 7 C UNK 0 4.015 -5.281 1.620 0.00 0.00 C+0 HETATM 8 O UNK 0 3.745 -4.444 0.488 0.00 0.00 O+0 HETATM 9 C UNK 0 3.039 -5.132 -0.567 0.00 0.00 C+0 HETATM 10 C UNK 0 1.527 -4.912 -0.436 0.00 0.00 C+0 HETATM 11 O UNK 0 0.977 -4.166 -1.526 0.00 0.00 O+0 HETATM 12 C UNK 0 1.628 -2.909 -1.726 0.00 0.00 C+0 HETATM 13 O UNK 0 1.498 -2.073 -0.577 0.00 0.00 O+0 HETATM 14 C UNK 0 0.359 -1.206 -0.573 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.933 -1.997 -0.369 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.161 -1.097 -0.255 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.059 -0.003 0.848 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.146 -0.709 2.225 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.710 0.773 0.634 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.603 1.962 1.609 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.747 2.960 1.403 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.184 2.364 1.502 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.474 2.071 3.003 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.240 1.046 0.634 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.647 0.409 0.622 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.787 1.371 0.730 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.684 2.705 0.890 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.962 3.522 1.100 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.434 4.273 -0.160 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.899 4.773 -0.016 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.064 6.059 -0.855 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.867 3.699 -0.568 0.00 0.00 C+0 HETATM 33 O UNK 0 -11.221 4.103 -0.407 0.00 0.00 O+0 HETATM 34 C UNK 0 -9.249 5.077 1.466 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.033 5.545 2.265 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.923 4.452 2.359 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.145 3.562 3.617 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.178 4.338 4.814 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.587 5.154 2.513 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.092 5.778 1.323 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.330 4.666 1.833 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.313 3.415 0.945 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.988 3.889 -0.504 0.00 0.00 C+0 HETATM 44 C UNK 0 0.585 -0.113 0.524 0.00 0.00 C+0 HETATM 45 C UNK 0 1.030 -0.743 1.861 0.00 0.00 C+0 HETATM 46 C UNK 0 1.780 0.764 0.050 0.00 0.00 C+0 HETATM 47 C UNK 0 3.139 -3.085 -2.022 0.00 0.00 C+0 HETATM 48 O UNK 0 3.464 -2.664 -3.369 0.00 0.00 O+0 HETATM 49 C UNK 0 3.719 -1.256 -3.458 0.00 0.00 C+0 HETATM 50 O UNK 0 3.537 -0.847 -4.814 0.00 0.00 O+0 HETATM 51 C UNK 0 4.503 -1.336 -5.759 0.00 0.00 C+0 HETATM 52 C UNK 0 3.915 -2.510 -6.557 0.00 0.00 C+0 HETATM 53 O UNK 0 3.904 -3.724 -5.815 0.00 0.00 O+0 HETATM 54 C UNK 0 5.880 -1.653 -5.149 0.00 0.00 C+0 HETATM 55 O UNK 0 6.924 -1.531 -6.126 0.00 0.00 O+0 HETATM 56 C UNK 0 6.142 -0.663 -4.018 0.00 0.00 C+0 HETATM 57 O UNK 0 7.472 -0.850 -3.499 0.00 0.00 O+0 HETATM 58 C UNK 0 5.119 -0.889 -2.905 0.00 0.00 C+0 HETATM 59 O UNK 0 5.038 0.295 -2.095 0.00 0.00 O+0 HETATM 60 C UNK 0 3.551 -4.556 -1.889 0.00 0.00 C+0 HETATM 61 O UNK 0 4.987 -4.666 -1.923 0.00 0.00 O+0 HETATM 62 O UNK 0 2.785 -5.701 2.206 0.00 0.00 O+0 HETATM 63 C UNK 0 2.987 -6.596 3.309 0.00 0.00 C+0 HETATM 64 C UNK 0 1.603 -7.057 3.778 0.00 0.00 C+0 HETATM 65 O UNK 0 0.923 -7.708 2.706 0.00 0.00 O+0 HETATM 66 C UNK 0 3.752 -5.882 4.424 0.00 0.00 C+0 HETATM 67 O UNK 0 4.049 -6.754 5.520 0.00 0.00 O+0 HETATM 68 C UNK 0 5.087 -5.344 3.886 0.00 0.00 C+0 HETATM 69 O UNK 0 5.699 -4.599 4.950 0.00 0.00 O+0 HETATM 70 C UNK 0 8.303 -3.070 1.868 0.00 0.00 C+0 HETATM 71 O UNK 0 9.242 -2.286 2.638 0.00 0.00 O+0 HETATM 72 C UNK 0 8.113 -2.377 0.517 0.00 0.00 C+0 HETATM 73 O UNK 0 9.389 -2.111 -0.089 0.00 0.00 O+0 HETATM 74 C UNK 0 7.373 -1.046 0.691 0.00 0.00 C+0 HETATM 75 O UNK 0 7.123 -0.451 -0.585 0.00 0.00 O+0 HETATM 76 H UNK 0 4.418 -0.186 2.320 0.00 0.00 H+0 HETATM 77 H UNK 0 5.067 0.545 0.838 0.00 0.00 H+0 HETATM 78 H UNK 0 5.951 0.671 2.376 0.00 0.00 H+0 HETATM 79 H UNK 0 5.388 -1.920 0.860 0.00 0.00 H+0 HETATM 80 H UNK 0 7.191 -3.537 3.618 0.00 0.00 H+0 HETATM 81 H UNK 0 4.391 -3.541 2.873 0.00 0.00 H+0 HETATM 82 H UNK 0 4.579 -6.154 1.263 0.00 0.00 H+0 HETATM 83 H UNK 0 3.283 -6.201 -0.522 0.00 0.00 H+0 HETATM 84 H UNK 0 1.021 -5.883 -0.448 0.00 0.00 H+0 HETATM 85 H UNK 0 1.255 -4.421 0.505 0.00 0.00 H+0 HETATM 86 H UNK 0 1.148 -2.435 -2.590 0.00 0.00 H+0 HETATM 87 H UNK 0 0.305 -0.697 -1.546 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.840 -2.662 0.496 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.090 -2.670 -1.221 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.319 -0.619 -1.231 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.038 -1.733 -0.079 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.783 -1.739 2.192 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.169 -0.786 2.598 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.563 -0.209 3.000 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.797 1.234 -0.364 0.00 0.00 H+0 HETATM 96 H UNK 0 0.328 2.513 1.440 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.566 1.635 2.651 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.614 3.771 2.128 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.589 3.404 0.416 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.668 1.520 3.487 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.574 2.992 3.586 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.391 1.495 3.150 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.088 1.380 -0.401 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.767 -0.311 1.436 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.778 -0.157 -0.308 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.771 0.906 0.705 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.759 2.788 1.293 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.781 5.131 -0.347 0.00 0.00 H+0 HETATM 109 H UNK 0 -7.342 3.631 -1.045 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.398 6.854 -0.500 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.088 6.445 -0.808 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.826 5.873 -1.908 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.688 3.526 -1.636 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.736 2.746 -0.044 0.00 0.00 H+0 HETATM 115 H UNK 0 -11.775 3.418 -0.818 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.660 4.183 1.953 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.037 5.838 1.525 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.356 5.862 3.263 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.636 6.451 1.790 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.342 2.827 3.727 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.097 3.023 3.548 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.358 3.724 5.547 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.494 5.713 3.436 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.374 4.937 2.256 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.765 4.547 -0.903 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.900 3.065 -1.216 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.068 4.480 -0.542 0.00 0.00 H+0 HETATM 128 H UNK 0 2.029 -1.188 1.776 0.00 0.00 H+0 HETATM 129 H UNK 0 1.088 0.004 2.659 0.00 0.00 H+0 HETATM 130 H UNK 0 0.370 -1.545 2.192 0.00 0.00 H+0 HETATM 131 H UNK 0 2.097 1.475 0.819 0.00 0.00 H+0 HETATM 132 H UNK 0 2.657 0.153 -0.189 0.00 0.00 H+0 HETATM 133 H UNK 0 1.522 1.331 -0.852 0.00 0.00 H+0 HETATM 134 H UNK 0 3.729 -2.487 -1.317 0.00 0.00 H+0 HETATM 135 H UNK 0 2.946 -0.726 -2.889 0.00 0.00 H+0 HETATM 136 H UNK 0 4.624 -0.517 -6.480 0.00 0.00 H+0 HETATM 137 H UNK 0 4.505 -2.688 -7.461 0.00 0.00 H+0 HETATM 138 H UNK 0 2.884 -2.295 -6.854 0.00 0.00 H+0 HETATM 139 H UNK 0 3.524 -3.514 -4.936 0.00 0.00 H+0 HETATM 140 H UNK 0 5.940 -2.672 -4.749 0.00 0.00 H+0 HETATM 141 H UNK 0 6.880 -2.332 -6.682 0.00 0.00 H+0 HETATM 142 H UNK 0 6.109 0.370 -4.385 0.00 0.00 H+0 HETATM 143 H UNK 0 8.037 -0.921 -4.295 0.00 0.00 H+0 HETATM 144 H UNK 0 5.479 -1.684 -2.243 0.00 0.00 H+0 HETATM 145 H UNK 0 5.884 0.309 -1.590 0.00 0.00 H+0 HETATM 146 H UNK 0 3.173 -5.136 -2.739 0.00 0.00 H+0 HETATM 147 H UNK 0 5.302 -4.318 -1.066 0.00 0.00 H+0 HETATM 148 H UNK 0 3.536 -7.477 2.951 0.00 0.00 H+0 HETATM 149 H UNK 0 0.986 -6.207 4.088 0.00 0.00 H+0 HETATM 150 H UNK 0 1.675 -7.764 4.609 0.00 0.00 H+0 HETATM 151 H UNK 0 0.933 -7.078 1.961 0.00 0.00 H+0 HETATM 152 H UNK 0 3.170 -5.040 4.820 0.00 0.00 H+0 HETATM 153 H UNK 0 3.247 -6.843 6.066 0.00 0.00 H+0 HETATM 154 H UNK 0 5.776 -6.170 3.668 0.00 0.00 H+0 HETATM 155 H UNK 0 5.696 -5.200 5.723 0.00 0.00 H+0 HETATM 156 H UNK 0 8.768 -4.050 1.712 0.00 0.00 H+0 HETATM 157 H UNK 0 8.719 -1.703 3.224 0.00 0.00 H+0 HETATM 158 H UNK 0 7.562 -3.021 -0.179 0.00 0.00 H+0 HETATM 159 H UNK 0 10.001 -1.930 0.655 0.00 0.00 H+0 HETATM 160 H UNK 0 8.010 -0.344 1.243 0.00 0.00 H+0 HETATM 161 H UNK 0 7.896 -0.674 -1.153 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 3 74 1 79 CONECT 3 4 2 CONECT 4 70 3 5 80 CONECT 5 4 6 CONECT 6 7 68 5 81 CONECT 7 62 6 8 82 CONECT 8 9 7 CONECT 9 60 10 8 83 CONECT 10 9 11 84 85 CONECT 11 10 12 CONECT 12 47 11 13 86 CONECT 13 14 12 CONECT 14 13 15 44 87 CONECT 15 14 16 88 89 CONECT 16 15 17 90 91 CONECT 17 24 18 16 19 CONECT 18 17 92 93 94 CONECT 19 20 95 44 17 CONECT 20 19 21 96 97 CONECT 21 20 22 98 99 CONECT 22 21 24 42 23 CONECT 23 22 100 101 102 CONECT 24 17 22 25 103 CONECT 25 24 26 104 105 CONECT 26 25 27 106 CONECT 27 42 28 26 CONECT 28 27 36 29 107 CONECT 29 28 30 108 109 CONECT 30 34 29 31 32 CONECT 31 30 110 111 112 CONECT 32 30 33 113 114 CONECT 33 32 115 CONECT 34 35 30 116 117 CONECT 35 36 34 118 119 CONECT 36 39 28 35 37 CONECT 37 36 38 120 121 CONECT 38 37 122 CONECT 39 41 36 40 123 CONECT 40 39 41 CONECT 41 42 39 40 124 CONECT 42 22 27 41 43 CONECT 43 42 125 126 127 CONECT 44 45 46 14 19 CONECT 45 44 128 129 130 CONECT 46 44 131 132 133 CONECT 47 12 60 48 134 CONECT 48 47 49 CONECT 49 50 58 48 135 CONECT 50 51 49 CONECT 51 54 50 52 136 CONECT 52 53 51 137 138 CONECT 53 52 139 CONECT 54 56 51 55 140 CONECT 55 54 141 CONECT 56 58 54 57 142 CONECT 57 56 143 CONECT 58 59 56 49 144 CONECT 59 58 145 CONECT 60 47 9 61 146 CONECT 61 60 147 CONECT 62 7 63 CONECT 63 66 62 64 148 CONECT 64 65 63 149 150 CONECT 65 64 151 CONECT 66 67 68 63 152 CONECT 67 66 153 CONECT 68 69 6 66 154 CONECT 69 68 155 CONECT 70 72 4 71 156 CONECT 71 70 157 CONECT 72 74 70 73 158 CONECT 73 72 159 CONECT 74 72 2 75 160 CONECT 75 74 161 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 4 CONECT 81 6 CONECT 82 7 CONECT 83 9 CONECT 84 10 CONECT 85 10 CONECT 86 12 CONECT 87 14 CONECT 88 15 CONECT 89 15 CONECT 90 16 CONECT 91 16 CONECT 92 18 CONECT 93 18 CONECT 94 18 CONECT 95 19 CONECT 96 20 CONECT 97 20 CONECT 98 21 CONECT 99 21 CONECT 100 23 CONECT 101 23 CONECT 102 23 CONECT 103 24 CONECT 104 25 CONECT 105 25 CONECT 106 26 CONECT 107 28 CONECT 108 29 CONECT 109 29 CONECT 110 31 CONECT 111 31 CONECT 112 31 CONECT 113 32 CONECT 114 32 CONECT 115 33 CONECT 116 34 CONECT 117 34 CONECT 118 35 CONECT 119 35 CONECT 120 37 CONECT 121 37 CONECT 122 38 CONECT 123 39 CONECT 124 41 CONECT 125 43 CONECT 126 43 CONECT 127 43 CONECT 128 45 CONECT 129 45 CONECT 130 45 CONECT 131 46 CONECT 132 46 CONECT 133 46 CONECT 134 47 CONECT 135 49 CONECT 136 51 CONECT 137 52 CONECT 138 52 CONECT 139 53 CONECT 140 54 CONECT 141 55 CONECT 142 56 CONECT 143 57 CONECT 144 58 CONECT 145 59 CONECT 146 60 CONECT 147 61 CONECT 148 63 CONECT 149 64 CONECT 150 64 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 MASTER 0 0 0 0 0 0 0 0 161 0 340 0 END SMILES for NP0032673 (ardisianoside K)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]6([H])O[C@]6([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032673 (ardisianoside K)InChI=1S/C53H86O22/c1-22-31(58)35(62)38(65)44(68-22)74-41-37(64)33(60)26(18-55)70-47(41)71-27-19-67-46(40(34(27)61)73-45-39(66)36(63)32(59)25(17-54)69-45)72-30-11-12-50(5)28(48(30,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,20-56)14-15-53(24,21-57)43-42(75-43)52(23,51)7/h8,22,24-47,54-66H,9-21H2,1-7H3/t22-,24-,25+,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+/m0/s1 3D Structure for NP0032673 (ardisianoside K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H86O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1075.2490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1074.56107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(3S,4S,5R,6S)-6-{[(1S,2R,5R,7S,10R,11R,15S,17S,20S,21S,23R)-17,20-bis(hydroxymethyl)-1,2,6,6,10,17-hexamethyl-22-oxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,20}.0^{21,23}]tricos-13-en-7-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(3S,4S,5R,6S)-6-{[(1S,2R,5R,7S,10R,11R,15S,17S,20S,21S,23R)-17,20-bis(hydroxymethyl)-1,2,6,6,10,17-hexamethyl-22-oxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,20}.0^{21,23}]tricos-13-en-7-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]6([H])O[C@]6([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([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[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86O22/c1-22-31(58)35(62)38(65)44(68-22)74-41-37(64)33(60)26(18-55)70-47(41)71-27-19-67-46(40(34(27)61)73-45-39(66)36(63)32(59)25(17-54)69-45)72-30-11-12-50(5)28(48(30,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,20-56)14-15-53(24,21-57)43-42(75-43)52(23,51)7/h8,22,24-47,54-66H,9-21H2,1-7H3/t22-,24-,25+,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WLCKGGTZSALHSX-AQYMXCBLSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic 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 | 17267166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16109778 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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