Showing NP-Card for rotundioside M (NP0030160)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:35:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030160 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | rotundioside M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Rotundioside M belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. rotundioside M is found in Bupleurum rotundifolium. rotundioside M was first documented in 2006 (Fujioka, T., et al.). Based on a literature review very few articles have been published on Rotundioside M. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030160 (rotundioside M)
Mrv1652306192123353D
143151 0 0 0 0 999 V2000
5.3034 -0.8669 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 0.5315 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0578 0.7900 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 2.0969 -2.3719 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7523 3.0742 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 4.1471 -2.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6315 3.7494 -2.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2267 4.4310 -3.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 3.5846 -4.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2359 4.4376 -5.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4734 4.9497 -6.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 3.5981 -7.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5327 2.7937 -7.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 2.7472 -6.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4101 1.2357 -6.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 3.1483 -5.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 3.0571 -4.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3250 1.7172 -3.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 1.3512 -2.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9503 1.4293 -2.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7788 0.9860 -1.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4462 -0.4362 -1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9693 -1.4606 -2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1326 -0.6393 0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6687 -0.4079 0.4146 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9270 0.9958 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3929 -0.9679 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 -1.6262 2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7425 -2.1949 3.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8070 -1.3134 4.9881 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9920 -1.7128 5.9110 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2484 -0.9024 5.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6224 -1.3681 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3193 -3.2233 5.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0807 -4.0552 5.4636 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4745 -3.7004 4.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1214 -4.5649 2.9475 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9691 -5.9645 3.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 -4.0223 4.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2054 -3.1155 4.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 -3.1421 3.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3118 -1.8624 2.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7014 -0.6675 3.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 -1.9467 1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2711 -3.2346 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 -2.0447 1.1828 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4886 -1.8509 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8889 -0.5106 -0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0037 -0.0733 -2.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0056 -1.0780 -3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 0.0347 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 4.0320 -1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 5.4004 -1.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3685 6.0679 -1.6035 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2801 7.4122 -1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 6.2357 -1.4466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0095 7.3921 -0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 5.3666 -1.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3047 6.1480 -1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 2.3622 -2.5682 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3526 1.5583 -3.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5909 2.0477 -1.2847 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0050 2.1079 -1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 0.6497 -0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9407 0.4584 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -1.6219 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -0.9390 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7146 -1.1186 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 1.2363 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8211 2.1117 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 4.3719 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 2.6685 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 2.7573 -4.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 5.3053 -5.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 5.3307 -5.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1524 4.2713 -7.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 3.3842 -7.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4968 2.9874 -6.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 0.9023 -6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1491 3.6879 -3.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2112 0.8624 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 2.4630 -3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8365 1.0469 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0218 -1.0453 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 0.1957 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.8252 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 1.1228 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4729 -0.8373 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7641 -2.1578 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8893 -0.2540 4.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 -1.4016 5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0767 0.1734 5.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0971 -1.1758 6.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5438 -1.0772 4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3780 -0.3047 7.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7543 -1.9438 7.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4515 -1.5862 8.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7698 -3.5893 6.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0701 -3.3945 5.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -3.8901 6.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3294 -5.1196 5.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1928 -4.3569 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6568 -4.3517 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6789 -6.2496 3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 -5.0793 4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0007 -3.5826 3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 -0.7853 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 -0.5861 4.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 0.2994 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1277 -4.1182 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -3.4744 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 -3.0144 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -1.2880 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5902 -1.8835 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 -2.6989 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 0.2489 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 -0.8280 -3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9528 -1.0930 -3.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 -2.0960 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 0.4368 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -0.9412 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 0.6919 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 5.3773 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 6.0801 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 5.5103 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 7.7386 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 6.6093 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 7.8165 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2266 5.0594 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1691 6.9829 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9986 3.4069 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 1.6246 -3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3800 2.8025 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4255 1.7971 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6206 -0.1019 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 -0.4840 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
62 63 1 0 0 0 0
64 62 1 0 0 0 0
62 60 1 0 0 0 0
60 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 64 1 0 0 0 0
4 5 1 0 0 0 0
9 8 1 0 0 0 0
17 9 1 0 0 0 0
9 10 1 0 0 0 0
7 6 1 0 0 0 0
6 58 1 0 0 0 0
58 56 1 0 0 0 0
56 53 1 0 0 0 0
53 52 1 0 0 0 0
52 7 1 0 0 0 0
56 57 1 0 0 0 0
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6 5 1 0 0 0 0
54 55 1 0 0 0 0
10 12 1 0 0 0 0
12 14 1 0 0 0 0
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14 15 1 0 0 0 0
38 37 1 0 0 0 0
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28 27 2 0 0 0 0
27 25 1 0 0 0 0
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42 43 1 1 0 0 0
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28 42 1 0 0 0 0
49 48 1 0 0 0 0
22 21 1 0 0 0 0
22 48 1 0 0 0 0
28 29 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
29 36 1 0 0 0 0
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47 46 1 0 0 0 0
48123 1 1 0 0 0
46 44 1 0 0 0 0
24 44 1 0 0 0 0
29 95 1 6 0 0 0
29 30 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
34 31 1 0 0 0 0
31 30 1 0 0 0 0
39 40 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
24 25 1 0 0 0 0
36 37 1 6 0 0 0
10 11 1 0 0 0 0
25 26 1 0 0 0 0
41 40 1 0 0 0 0
64 65 1 0 0 0 0
2 1 1 0 0 0 0
60 61 1 0 0 0 0
17 18 1 0 0 0 0
53 54 1 0 0 0 0
7 8 1 0 0 0 0
61139 1 0 0 0 0
65143 1 0 0 0 0
64142 1 6 0 0 0
4 70 1 6 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
2 69 1 1 0 0 0
60138 1 6 0 0 0
62140 1 1 0 0 0
63141 1 0 0 0 0
17 82 1 1 0 0 0
12 76 1 6 0 0 0
10 74 1 1 0 0 0
11 75 1 0 0 0 0
9 73 1 6 0 0 0
14 78 1 6 0 0 0
7 72 1 6 0 0 0
56134 1 6 0 0 0
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58136 1 1 0 0 0
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6 71 1 6 0 0 0
54131 1 0 0 0 0
54132 1 0 0 0 0
53130 1 1 0 0 0
55133 1 0 0 0 0
13 77 1 0 0 0 0
15 79 1 0 0 0 0
15 80 1 0 0 0 0
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47121 1 0 0 0 0
47122 1 0 0 0 0
46119 1 0 0 0 0
46120 1 0 0 0 0
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25 92 1 6 0 0 0
24 91 1 1 0 0 0
50124 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
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51129 1 0 0 0 0
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33101 1 0 0 0 0
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37108 1 0 0 0 0
37109 1 0 0 0 0
26 93 1 0 0 0 0
M END
3D MOL for NP0030160 (rotundioside M)
RDKit 3D
143151 0 0 0 0 0 0 0 0999 V2000
5.3034 -0.8669 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 0.5315 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0578 0.7900 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 2.0969 -2.3719 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7523 3.0742 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 4.1471 -2.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6315 3.7494 -2.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2267 4.4310 -3.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 3.5846 -4.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2359 4.4376 -5.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4734 4.9497 -6.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 3.5981 -7.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5327 2.7937 -7.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 2.7472 -6.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4101 1.2357 -6.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 3.1483 -5.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 3.0571 -4.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3250 1.7172 -3.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 1.3512 -2.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9503 1.4293 -2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 0.9860 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4462 -0.4362 -1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9693 -1.4606 -2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1326 -0.6393 0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6687 -0.4079 0.4146 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9270 0.9958 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3929 -0.9679 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 -1.6262 2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7425 -2.1949 3.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8070 -1.3134 4.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9920 -1.7128 5.9110 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2484 -0.9024 5.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6224 -1.3681 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3193 -3.2233 5.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 -4.0552 5.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4745 -3.7004 4.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1214 -4.5649 2.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9691 -5.9645 3.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 -4.0223 4.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2054 -3.1155 4.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 -3.1421 3.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3118 -1.8624 2.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2711 -3.2346 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 -2.0447 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 -1.8509 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -0.5106 -0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0037 -0.0733 -2.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0056 -1.0780 -3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 0.0347 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 4.0320 -1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 5.4004 -1.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3685 6.0679 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 7.4122 -1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 6.2357 -1.4466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0095 7.3921 -0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 5.3666 -1.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3047 6.1480 -1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 2.3622 -2.5682 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3526 1.5583 -3.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5909 2.0477 -1.2847 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0050 2.1079 -1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 0.6497 -0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9407 0.4584 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -1.6219 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -0.9390 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7146 -1.1186 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 1.2363 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8211 2.1117 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 4.3719 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 2.6685 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 2.7573 -4.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 5.3053 -5.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 5.3307 -5.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1524 4.2713 -7.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 3.3842 -7.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7543 -1.9438 7.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1203 0.4368 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -0.9412 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 0.6919 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 5.3773 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9986 3.4069 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 1.6246 -3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.4255 1.7971 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6206 -0.1019 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 -0.4840 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
62 63 1 0
64 62 1 0
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60 4 1 0
4 3 1 0
3 2 1 0
2 64 1 0
4 5 1 0
9 8 1 0
17 9 1 0
9 10 1 0
7 6 1 0
6 58 1 0
58 56 1 0
56 53 1 0
53 52 1 0
52 7 1 0
56 57 1 0
58 59 1 0
6 5 1 0
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10 12 1 0
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12 13 1 0
14 15 1 0
38 37 1 0
44 42 1 0
28 27 2 0
27 25 1 0
22 24 1 0
20 19 1 0
49 50 1 6
42 43 1 1
19 18 1 0
49 51 1 0
22 23 1 6
20 21 1 0
44 45 1 6
19 49 1 0
28 42 1 0
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22 48 1 0
28 29 1 0
42 41 1 0
41 39 1 0
39 36 1 0
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48 47 1 0
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34 31 1 0
31 30 1 0
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25 26 1 0
41 40 1 0
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61139 1 0
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17 82 1 1
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13 77 1 0
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24 91 1 1
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32 98 1 0
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32100 1 0
33101 1 0
33102 1 0
33103 1 0
37108 1 0
37109 1 0
26 93 1 0
M END
3D SDF for NP0030160 (rotundioside M)
Mrv1652306192123353D
143151 0 0 0 0 999 V2000
5.3034 -0.8669 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 0.5315 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0578 0.7900 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 2.0969 -2.3719 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7523 3.0742 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 4.1471 -2.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6315 3.7494 -2.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2267 4.4310 -3.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 3.5846 -4.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2359 4.4376 -5.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4734 4.9497 -6.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 3.5981 -7.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5327 2.7937 -7.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 2.7472 -6.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4101 1.2357 -6.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 3.1483 -5.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 3.0571 -4.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3250 1.7172 -3.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 1.3512 -2.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9503 1.4293 -2.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7788 0.9860 -1.5758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4462 -0.4362 -1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1326 -0.6393 0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6687 -0.4079 0.4146 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.2484 -0.9024 5.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6224 -1.3681 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3193 -3.2233 5.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9474 -3.1421 3.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3118 -1.8624 2.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7014 -0.6675 3.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 -1.9467 1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2711 -3.2346 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 -2.0447 1.1828 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4886 -1.8509 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8889 -0.5106 -0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0037 -0.0733 -2.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0056 -1.0780 -3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 0.0347 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 4.0320 -1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 5.4004 -1.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3685 6.0679 -1.6035 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2801 7.4122 -1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 6.2357 -1.4466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0095 7.3921 -0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 5.3666 -1.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3047 6.1480 -1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 2.3622 -2.5682 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3526 1.5583 -3.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5909 2.0477 -1.2847 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0050 2.1079 -1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 0.6497 -0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9407 0.4584 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -1.6219 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -0.9390 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7146 -1.1186 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 1.2363 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8211 2.1117 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 4.3719 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 2.6685 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 2.7573 -4.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 5.3053 -5.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 5.3307 -5.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1524 4.2713 -7.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 3.3842 -7.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4968 2.9874 -6.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 0.9023 -6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0218 -1.0453 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 0.1957 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.8252 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4729 -0.8373 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7641 -2.1578 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8893 -0.2540 4.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 -1.4016 5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0767 0.1734 5.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0971 -1.1758 6.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5438 -1.0772 4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3780 -0.3047 7.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7543 -1.9438 7.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4515 -1.5862 8.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7698 -3.5893 6.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5902 -1.8835 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7629 -0.8280 -3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1203 0.4368 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -0.9412 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 0.6919 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 5.3773 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 6.0801 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1691 6.9829 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9986 3.4069 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 1.6246 -3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6206 -0.1019 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 -0.4840 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
62 63 1 0 0 0 0
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50125 1 0 0 0 0
50126 1 0 0 0 0
43113 1 0 0 0 0
43114 1 0 0 0 0
43115 1 0 0 0 0
51127 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
23 88 1 0 0 0 0
23 89 1 0 0 0 0
23 90 1 0 0 0 0
45116 1 0 0 0 0
45117 1 0 0 0 0
45118 1 0 0 0 0
38110 1 0 0 0 0
41112 1 1 0 0 0
39111 1 1 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
34104 1 0 0 0 0
34105 1 0 0 0 0
30 96 1 0 0 0 0
30 97 1 0 0 0 0
32 98 1 0 0 0 0
32 99 1 0 0 0 0
32100 1 0 0 0 0
33101 1 0 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
26 93 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030160
> <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])(O[H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[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])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H78O17/c1-20-28(52)31(55)34(58)40(59-20)63-36-33(57)30(54)25(18-49)61-42(36)64-35-32(56)29(53)21(2)60-41(35)62-27-11-12-45(7)26(44(27,5)6)10-13-46(8)37(45)24(51)16-22-23-17-43(3,4)14-15-48(23,19-50)39-38(65-39)47(22,46)9/h16,20-21,23-42,49-58H,10-15,17-19H2,1-9H3/t20-,21+,23-,24+,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,45-,46+,47-,48+/m0/s1
> <INCHI_KEY>
JMEQHZUERYFNHJ-PATSKVRNSA-N
> <FORMULA>
C48H78O17
> <MOLECULAR_WEIGHT>
927.135
> <EXACT_MASS>
926.523901052
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
99.96483213367938
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1S,2R,5R,7S,10S,11R,12R,15S,20S,21S,23R)-12-hydroxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,20}.0^{21,23}]tricos-13-en-7-yl]oxy}-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
0.7627216953333325
> <ALOGPS_LOGS>
-3.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.519906112023072
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012501321177982
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083802044732
> <JCHEM_POLAR_SURFACE_AREA>
270.21
> <JCHEM_REFRACTIVITY>
228.48590000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.91e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1S,2R,5R,7S,10S,11R,12R,15S,20S,21S,23R)-12-hydroxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,20}.0^{21,23}]tricos-13-en-7-yl]oxy}-6-methyloxan-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 NP0030160 (rotundioside M)
RDKit 3D
143151 0 0 0 0 0 0 0 0999 V2000
5.3034 -0.8669 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7188 0.5315 -0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0578 0.7900 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 2.0969 -2.3719 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7523 3.0742 -1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0887 4.1471 -2.1980 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6315 3.7494 -2.5603 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2267 4.4310 -3.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 3.5846 -4.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2359 4.4376 -5.9233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4734 4.9497 -6.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5501 3.5981 -7.0040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5327 2.7937 -7.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 2.7472 -6.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4101 1.2357 -6.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 3.1483 -5.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 3.0571 -4.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3250 1.7172 -3.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 1.3512 -2.5162 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9503 1.4293 -2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 0.9860 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4462 -0.4362 -1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9693 -1.4606 -2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1326 -0.6393 0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6687 -0.4079 0.4146 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9270 0.9958 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3929 -0.9679 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8340 -1.6262 2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7425 -2.1949 3.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8070 -1.3134 4.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9920 -1.7128 5.9110 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2484 -0.9024 5.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6224 -1.3681 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3193 -3.2233 5.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 -4.0552 5.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4745 -3.7004 4.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1214 -4.5649 2.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9691 -5.9645 3.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 -4.0223 4.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2054 -3.1155 4.8912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 -3.1421 3.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3118 -1.8624 2.7088 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7014 -0.6675 3.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 -1.9467 1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2711 -3.2346 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1604 -2.0447 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 -1.8509 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -0.5106 -0.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0037 -0.0733 -2.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0056 -1.0780 -3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 0.0347 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 4.0320 -1.5109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6514 5.4004 -1.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3685 6.0679 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 7.4122 -1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 6.2357 -1.4466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0095 7.3921 -0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 5.3666 -1.2690 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3047 6.1480 -1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 2.3622 -2.5682 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3526 1.5583 -3.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5909 2.0477 -1.2847 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0050 2.1079 -1.5549 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 0.6497 -0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9407 0.4584 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -1.6219 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -0.9390 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7146 -1.1186 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 1.2363 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8211 2.1117 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 4.3719 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 2.6685 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 2.7573 -4.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6194 5.3053 -5.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 5.3307 -5.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1524 4.2713 -7.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 3.3842 -7.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4968 2.9874 -6.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 0.9023 -6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 0.7094 -6.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3928 0.9223 -7.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 3.6879 -3.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2028 2.0609 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2112 0.8624 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 2.4630 -3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6230 1.7230 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8365 1.0469 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -2.3517 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 -1.7995 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -1.0453 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 0.1957 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1388 -0.8252 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 1.1228 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4729 -0.8373 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7641 -2.1578 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8893 -0.2540 4.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 -1.4016 5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0767 0.1734 5.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0971 -1.1758 6.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5438 -1.0772 4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3780 -0.3047 7.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7543 -1.9438 7.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4515 -1.5862 8.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7698 -3.5893 6.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0701 -3.3945 5.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 -3.8901 6.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3294 -5.1196 5.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1928 -4.3569 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6568 -4.3517 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6789 -6.2496 3.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 -5.0793 4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0007 -3.5826 3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 -0.7853 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 -0.5861 4.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 0.2994 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3389 -3.1660 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 -4.1182 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7624 -3.4744 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 -3.0144 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -1.2880 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5902 -1.8835 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 -2.6989 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6683 0.2489 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7629 -0.8280 -3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9528 -1.0930 -3.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 -2.0960 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 0.4368 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9119 -0.9412 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 0.6919 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 5.3773 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 6.0801 -2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 5.5103 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 7.7386 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8493 6.6093 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 7.8165 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2266 5.0594 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1691 6.9829 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9986 3.4069 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 1.6246 -3.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3800 2.8025 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4255 1.7971 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6206 -0.1019 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8636 -0.4840 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
62 63 1 0
64 62 1 0
62 60 1 0
60 4 1 0
4 3 1 0
3 2 1 0
2 64 1 0
4 5 1 0
9 8 1 0
17 9 1 0
9 10 1 0
7 6 1 0
6 58 1 0
58 56 1 0
56 53 1 0
53 52 1 0
52 7 1 0
56 57 1 0
58 59 1 0
6 5 1 0
54 55 1 0
10 12 1 0
12 14 1 0
14 16 1 0
16 17 1 0
12 13 1 0
14 15 1 0
38 37 1 0
44 42 1 0
28 27 2 0
27 25 1 0
22 24 1 0
20 19 1 0
49 50 1 6
42 43 1 1
19 18 1 0
49 51 1 0
22 23 1 6
20 21 1 0
44 45 1 6
19 49 1 0
28 42 1 0
49 48 1 0
22 21 1 0
22 48 1 0
28 29 1 0
42 41 1 0
41 39 1 0
39 36 1 0
29 36 1 0
48 47 1 0
47 46 1 0
48123 1 1
46 44 1 0
24 44 1 0
29 95 1 6
29 30 1 0
36 35 1 0
35 34 1 0
34 31 1 0
31 30 1 0
39 40 1 0
31 32 1 6
31 33 1 0
24 25 1 0
36 37 1 6
10 11 1 0
25 26 1 0
41 40 1 0
64 65 1 0
2 1 1 0
60 61 1 0
17 18 1 0
53 54 1 0
7 8 1 0
61139 1 0
65143 1 0
64142 1 6
4 70 1 6
1 66 1 0
1 67 1 0
1 68 1 0
2 69 1 1
60138 1 6
62140 1 1
63141 1 0
17 82 1 1
12 76 1 6
10 74 1 1
11 75 1 0
9 73 1 6
14 78 1 6
7 72 1 6
56134 1 6
57135 1 0
58136 1 1
59137 1 0
6 71 1 6
54131 1 0
54132 1 0
53130 1 1
55133 1 0
13 77 1 0
15 79 1 0
15 80 1 0
15 81 1 0
20 84 1 0
20 85 1 0
19 83 1 1
21 86 1 0
21 87 1 0
47121 1 0
47122 1 0
46119 1 0
46120 1 0
27 94 1 0
25 92 1 6
24 91 1 1
50124 1 0
50125 1 0
50126 1 0
43113 1 0
43114 1 0
43115 1 0
51127 1 0
51128 1 0
51129 1 0
23 88 1 0
23 89 1 0
23 90 1 0
45116 1 0
45117 1 0
45118 1 0
38110 1 0
41112 1 1
39111 1 1
35106 1 0
35107 1 0
34104 1 0
34105 1 0
30 96 1 0
30 97 1 0
32 98 1 0
32 99 1 0
32100 1 0
33101 1 0
33102 1 0
33103 1 0
37108 1 0
37109 1 0
26 93 1 0
M END
PDB for NP0030160 (rotundioside M)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 5.303 -0.867 -0.156 0.00 0.00 C+0 HETATM 2 C UNK 0 5.719 0.532 -0.602 0.00 0.00 C+0 HETATM 3 O UNK 0 5.058 0.790 -1.844 0.00 0.00 O+0 HETATM 4 C UNK 0 5.318 2.097 -2.372 0.00 0.00 C+0 HETATM 5 O UNK 0 4.752 3.074 -1.498 0.00 0.00 O+0 HETATM 6 C UNK 0 4.089 4.147 -2.198 0.00 0.00 C+0 HETATM 7 C UNK 0 2.632 3.749 -2.560 0.00 0.00 C+0 HETATM 8 O UNK 0 2.227 4.431 -3.753 0.00 0.00 O+0 HETATM 9 C UNK 0 1.502 3.585 -4.681 0.00 0.00 C+0 HETATM 10 C UNK 0 1.236 4.438 -5.923 0.00 0.00 C+0 HETATM 11 O UNK 0 2.473 4.950 -6.453 0.00 0.00 O+0 HETATM 12 C UNK 0 0.550 3.598 -7.004 0.00 0.00 C+0 HETATM 13 O UNK 0 1.533 2.794 -7.668 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.596 2.747 -6.418 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.410 1.236 -6.532 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.916 3.148 -5.079 0.00 0.00 O+0 HETATM 17 C UNK 0 0.151 3.057 -4.128 0.00 0.00 C+0 HETATM 18 O UNK 0 0.325 1.717 -3.670 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.445 1.351 -2.516 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.950 1.429 -2.780 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.779 0.986 -1.576 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.446 -0.436 -1.040 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.969 -1.461 -2.079 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.133 -0.639 0.395 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.669 -0.408 0.415 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.927 0.996 0.404 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.393 -0.968 1.600 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.834 -1.626 2.635 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.742 -2.195 3.726 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.807 -1.313 4.988 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.992 -1.713 5.911 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.248 -0.902 5.538 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.622 -1.368 7.367 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.319 -3.223 5.791 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.081 -4.055 5.464 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.474 -3.700 4.070 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.121 -4.565 2.947 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.969 -5.965 3.172 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.993 -4.022 4.113 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.205 -3.115 4.891 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.947 -3.142 3.474 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.312 -1.862 2.709 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.701 -0.668 3.499 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.715 -1.947 1.184 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.271 -3.235 0.507 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.160 -2.045 1.183 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.489 -1.851 -0.180 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.889 -0.511 -0.824 0.00 0.00 C+0 HETATM 49 C UNK 0 0.004 -0.073 -2.046 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.006 -1.078 -3.218 0.00 0.00 C+0 HETATM 51 C UNK 0 1.488 0.035 -1.597 0.00 0.00 C+0 HETATM 52 O UNK 0 1.706 4.032 -1.511 0.00 0.00 O+0 HETATM 53 C UNK 0 1.651 5.400 -1.089 0.00 0.00 C+0 HETATM 54 C UNK 0 0.369 6.068 -1.603 0.00 0.00 C+0 HETATM 55 O UNK 0 0.280 7.412 -1.135 0.00 0.00 O+0 HETATM 56 C UNK 0 2.893 6.236 -1.447 0.00 0.00 C+0 HETATM 57 O UNK 0 3.010 7.392 -0.605 0.00 0.00 O+0 HETATM 58 C UNK 0 4.130 5.367 -1.269 0.00 0.00 C+0 HETATM 59 O UNK 0 5.305 6.148 -1.550 0.00 0.00 O+0 HETATM 60 C UNK 0 6.824 2.362 -2.568 0.00 0.00 C+0 HETATM 61 O UNK 0 7.353 1.558 -3.637 0.00 0.00 O+0 HETATM 62 C UNK 0 7.591 2.048 -1.285 0.00 0.00 C+0 HETATM 63 O UNK 0 9.005 2.108 -1.555 0.00 0.00 O+0 HETATM 64 C UNK 0 7.242 0.650 -0.761 0.00 0.00 C+0 HETATM 65 O UNK 0 7.941 0.458 0.476 0.00 0.00 O+0 HETATM 66 H UNK 0 5.630 -1.622 -0.879 0.00 0.00 H+0 HETATM 67 H UNK 0 4.212 -0.939 -0.098 0.00 0.00 H+0 HETATM 68 H UNK 0 5.715 -1.119 0.826 0.00 0.00 H+0 HETATM 69 H UNK 0 5.360 1.236 0.159 0.00 0.00 H+0 HETATM 70 H UNK 0 4.821 2.112 -3.349 0.00 0.00 H+0 HETATM 71 H UNK 0 4.654 4.372 -3.113 0.00 0.00 H+0 HETATM 72 H UNK 0 2.604 2.668 -2.720 0.00 0.00 H+0 HETATM 73 H UNK 0 2.175 2.757 -4.943 0.00 0.00 H+0 HETATM 74 H UNK 0 0.619 5.305 -5.658 0.00 0.00 H+0 HETATM 75 H UNK 0 2.947 5.331 -5.688 0.00 0.00 H+0 HETATM 76 H UNK 0 0.152 4.271 -7.773 0.00 0.00 H+0 HETATM 77 H UNK 0 2.308 3.384 -7.777 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.497 2.987 -6.996 0.00 0.00 H+0 HETATM 79 H UNK 0 0.522 0.902 -6.067 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.228 0.709 -6.029 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.393 0.922 -7.581 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.149 3.688 -3.286 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.203 2.061 -1.713 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.211 0.862 -3.679 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.234 2.463 -3.009 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.623 1.723 -0.777 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.837 1.047 -1.859 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.344 -2.352 -2.154 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.985 -1.800 -1.864 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.022 -1.045 -3.089 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.712 0.196 0.974 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.139 -0.825 -0.479 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.887 1.123 0.477 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.473 -0.837 1.578 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.764 -2.158 3.317 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.889 -0.254 4.712 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.871 -1.402 5.549 0.00 0.00 H+0 HETATM 98 H UNK 0 -8.077 0.173 5.657 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.097 -1.176 6.175 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.544 -1.077 4.497 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.378 -0.305 7.470 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.754 -1.944 7.706 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.452 -1.586 8.050 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.770 -3.589 6.722 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.070 -3.394 5.009 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.338 -3.890 6.255 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.329 -5.120 5.529 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.193 -4.357 2.848 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.657 -4.352 1.980 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.679 -6.250 3.772 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.780 -5.079 4.221 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.001 -3.583 3.201 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.624 -0.785 3.650 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.124 -0.586 4.505 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.880 0.299 3.022 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.339 -3.166 0.284 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.128 -4.118 1.137 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.762 -3.474 -0.426 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.832 -3.014 1.572 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.733 -1.288 1.848 0.00 0.00 H+0 HETATM 121 H UNK 0 0.590 -1.884 0.001 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.702 -2.699 -0.835 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.668 0.249 -0.055 0.00 0.00 H+0 HETATM 124 H UNK 0 0.763 -0.828 -3.959 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.953 -1.093 -3.758 0.00 0.00 H+0 HETATM 126 H UNK 0 0.208 -2.096 -2.878 0.00 0.00 H+0 HETATM 127 H UNK 0 2.120 0.437 -2.396 0.00 0.00 H+0 HETATM 128 H UNK 0 1.912 -0.941 -1.341 0.00 0.00 H+0 HETATM 129 H UNK 0 1.595 0.692 -0.727 0.00 0.00 H+0 HETATM 130 H UNK 0 1.571 5.377 0.006 0.00 0.00 H+0 HETATM 131 H UNK 0 0.342 6.080 -2.698 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.509 5.510 -1.259 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.603 7.739 -1.389 0.00 0.00 H+0 HETATM 134 H UNK 0 2.849 6.609 -2.477 0.00 0.00 H+0 HETATM 135 H UNK 0 2.123 7.816 -0.614 0.00 0.00 H+0 HETATM 136 H UNK 0 4.227 5.059 -0.220 0.00 0.00 H+0 HETATM 137 H UNK 0 5.169 6.983 -1.056 0.00 0.00 H+0 HETATM 138 H UNK 0 6.999 3.407 -2.849 0.00 0.00 H+0 HETATM 139 H UNK 0 8.325 1.625 -3.533 0.00 0.00 H+0 HETATM 140 H UNK 0 7.380 2.803 -0.517 0.00 0.00 H+0 HETATM 141 H UNK 0 9.425 1.797 -0.728 0.00 0.00 H+0 HETATM 142 H UNK 0 7.621 -0.102 -1.466 0.00 0.00 H+0 HETATM 143 H UNK 0 7.864 -0.484 0.709 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 3 64 1 69 CONECT 3 4 2 CONECT 4 60 3 5 70 CONECT 5 4 6 CONECT 6 7 58 5 71 CONECT 7 6 52 8 72 CONECT 8 9 7 CONECT 9 8 17 10 73 CONECT 10 9 12 11 74 CONECT 11 10 75 CONECT 12 10 14 13 76 CONECT 13 12 77 CONECT 14 12 16 15 78 CONECT 15 14 79 80 81 CONECT 16 14 17 CONECT 17 9 16 18 82 CONECT 18 19 17 CONECT 19 20 18 49 83 CONECT 20 19 21 84 85 CONECT 21 20 22 86 87 CONECT 22 24 23 21 48 CONECT 23 22 88 89 90 CONECT 24 22 44 25 91 CONECT 25 27 24 26 92 CONECT 26 25 93 CONECT 27 28 25 94 CONECT 28 27 42 29 CONECT 29 28 36 95 30 CONECT 30 29 31 96 97 CONECT 31 34 30 32 33 CONECT 32 31 98 99 100 CONECT 33 31 101 102 103 CONECT 34 35 31 104 105 CONECT 35 36 34 106 107 CONECT 36 39 29 35 37 CONECT 37 38 36 108 109 CONECT 38 37 110 CONECT 39 41 36 40 111 CONECT 40 39 41 CONECT 41 42 39 40 112 CONECT 42 44 43 28 41 CONECT 43 42 113 114 115 CONECT 44 42 45 46 24 CONECT 45 44 116 117 118 CONECT 46 47 44 119 120 CONECT 47 48 46 121 122 CONECT 48 49 22 47 123 CONECT 49 50 51 19 48 CONECT 50 49 124 125 126 CONECT 51 49 127 128 129 CONECT 52 53 7 CONECT 53 56 52 54 130 CONECT 54 55 53 131 132 CONECT 55 54 133 CONECT 56 58 53 57 134 CONECT 57 56 135 CONECT 58 6 56 59 136 CONECT 59 58 137 CONECT 60 62 4 61 138 CONECT 61 60 139 CONECT 62 63 64 60 140 CONECT 63 62 141 CONECT 64 62 2 65 142 CONECT 65 64 143 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 2 CONECT 70 4 CONECT 71 6 CONECT 72 7 CONECT 73 9 CONECT 74 10 CONECT 75 11 CONECT 76 12 CONECT 77 13 CONECT 78 14 CONECT 79 15 CONECT 80 15 CONECT 81 15 CONECT 82 17 CONECT 83 19 CONECT 84 20 CONECT 85 20 CONECT 86 21 CONECT 87 21 CONECT 88 23 CONECT 89 23 CONECT 90 23 CONECT 91 24 CONECT 92 25 CONECT 93 26 CONECT 94 27 CONECT 95 29 CONECT 96 30 CONECT 97 30 CONECT 98 32 CONECT 99 32 CONECT 100 32 CONECT 101 33 CONECT 102 33 CONECT 103 33 CONECT 104 34 CONECT 105 34 CONECT 106 35 CONECT 107 35 CONECT 108 37 CONECT 109 37 CONECT 110 38 CONECT 111 39 CONECT 112 41 CONECT 113 43 CONECT 114 43 CONECT 115 43 CONECT 116 45 CONECT 117 45 CONECT 118 45 CONECT 119 46 CONECT 120 46 CONECT 121 47 CONECT 122 47 CONECT 123 48 CONECT 124 50 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 51 CONECT 129 51 CONECT 130 53 CONECT 131 54 CONECT 132 54 CONECT 133 55 CONECT 134 56 CONECT 135 57 CONECT 136 58 CONECT 137 59 CONECT 138 60 CONECT 139 61 CONECT 140 62 CONECT 141 63 CONECT 142 64 CONECT 143 65 MASTER 0 0 0 0 0 0 0 0 143 0 302 0 END SMILES for NP0030160 (rotundioside M)[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])(O[H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[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])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0030160 (rotundioside M)InChI=1S/C48H78O17/c1-20-28(52)31(55)34(58)40(59-20)63-36-33(57)30(54)25(18-49)61-42(36)64-35-32(56)29(53)21(2)60-41(35)62-27-11-12-45(7)26(44(27,5)6)10-13-46(8)37(45)24(51)16-22-23-17-43(3,4)14-15-48(23,19-50)39-38(65-39)47(22,46)9/h16,20-21,23-42,49-58H,10-15,17-19H2,1-9H3/t20-,21+,23-,24+,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,45-,46+,47-,48+/m0/s1 3D Structure for NP0030160 (rotundioside M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H78O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 927.1350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 926.52390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1S,2R,5R,7S,10S,11R,12R,15S,20S,21S,23R)-12-hydroxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,20}.0^{21,23}]tricos-13-en-7-yl]oxy}-6-methyloxan-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-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-{[(1S,2R,5R,7S,10S,11R,12R,15S,20S,21S,23R)-12-hydroxy-20-(hydroxymethyl)-1,2,6,6,10,17,17-heptamethyl-22-oxahexacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,20}.0^{21,23}]tricos-13-en-7-yl]oxy}-6-methyloxan-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])(O[H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[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])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H78O17/c1-20-28(52)31(55)34(58)40(59-20)63-36-33(57)30(54)25(18-49)61-42(36)64-35-32(56)29(53)21(2)60-41(35)62-27-11-12-45(7)26(44(27,5)6)10-13-46(8)37(45)24(51)16-22-23-17-43(3,4)14-15-48(23,19-50)39-38(65-39)47(22,46)9/h16,20-21,23-42,49-58H,10-15,17-19H2,1-9H3/t20-,21+,23-,24+,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,45-,46+,47-,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JMEQHZUERYFNHJ-PATSKVRNSA-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 | 17255863 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16097915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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