Showing NP-Card for minutoside C (NP0030231)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:38:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:58:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030231 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | minutoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Minutoside C belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. minutoside C is found in Allium minutiflorum. minutoside C was first documented in 2007 (Barile, E., et al.). Based on a literature review very few articles have been published on Minutoside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030231 (minutoside C)
Mrv1652306192123383D
160168 0 0 0 0 999 V2000
1.0409 -6.3981 -5.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6464 -4.9468 -5.3050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8348 -4.0065 -5.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0204 -3.3065 -6.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4017 -1.8463 -6.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7528 -1.8694 -4.6824 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8718 -0.5457 -3.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8800 0.4007 -4.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1285 1.6781 -3.7733 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9828 2.5254 -3.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 1.3497 -2.3107 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7864 0.6250 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 2.6461 -1.5208 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9397 2.4699 0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7682 3.0415 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 3.8424 1.7611 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6248 3.0637 2.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8940 3.8432 3.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6069 2.9504 4.9980 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0598 3.7306 6.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 4.4523 4.5659 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7050 3.4013 4.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 3.6572 6.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8243 3.0199 7.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 3.1842 8.5316 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1860 2.5923 9.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7734 2.8998 10.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 2.5047 8.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2715 2.6898 9.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 3.0850 7.4887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2316 2.2596 7.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 2.9440 7.7883 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4004 3.1342 9.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 3.7973 9.6667 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8216 2.9624 9.3899 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0076 3.6381 9.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 2.6305 7.8974 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0012 1.6871 7.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 2.0652 7.3512 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6684 2.0139 5.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 3.0805 6.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1699 3.8531 5.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 5.2742 3.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6122 5.7340 3.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7032 4.4441 2.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1450 5.2942 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 1.0065 0.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3983 0.5490 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 0.0474 -0.1593 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4964 0.4350 -1.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1263 1.1443 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 -0.8703 -2.4397 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3077 -1.9027 -1.7971 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1209 -3.1697 -2.6526 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6925 -2.8270 -4.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2632 -2.2232 -4.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -3.4038 -7.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -4.6711 -6.7598 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7439 -5.6331 -7.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 -4.5749 -6.9537 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0772 -5.8777 -6.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6065 -5.7512 -6.8357 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0184 -5.4150 -8.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -7.0614 -6.3769 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7009 -7.0016 -6.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 -6.3651 -5.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1240 -7.1363 -4.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7380 -6.5322 -3.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3932 -7.3572 -1.7581 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7909 -6.7011 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2606 -6.4392 -3.2034 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8925 -5.8058 -2.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5617 -5.6499 -4.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9785 -5.6620 -4.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8182 -6.2547 -5.6659 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0458 -5.4346 -6.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 -6.7089 -5.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 -7.0856 -5.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 -6.5182 -3.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -4.7012 -4.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -4.5613 -4.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 -3.8074 -7.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 -1.5456 -6.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 -1.1560 -6.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 -2.3580 -4.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -0.0414 -3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 0.6764 -5.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 -0.1255 -4.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 2.2234 -4.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 2.6968 -4.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 0.5863 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 3.4163 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 3.0411 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8270 3.0330 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7325 4.6448 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 4.6604 3.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4750 2.4680 4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 2.1521 5.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3284 3.1023 6.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 5.0922 5.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 4.7369 6.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 4.2549 8.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 2.9875 9.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 1.5039 9.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 2.7554 10.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 1.4233 8.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 2.5555 9.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 4.1134 7.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 3.9114 7.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 4.7925 9.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4699 3.9610 10.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7681 2.0258 9.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0829 4.4789 9.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 3.5213 7.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7480 2.0045 8.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4830 1.0335 7.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 1.7357 5.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 2.0611 5.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 4.2793 4.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 6.1713 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 6.1421 3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9650 3.6515 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 4.7448 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 0.9292 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5721 -0.2540 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5067 -0.9490 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 -0.0425 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 0.5877 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 1.2457 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 2.1494 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -1.3817 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 -2.2136 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -1.4478 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 -3.8292 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 -3.7238 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -2.0465 -5.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 -1.2665 -3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -2.8864 -3.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -5.3498 -8.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 -3.7699 -6.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -4.2634 -7.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 -6.6714 -7.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8713 -6.1928 -5.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9556 -4.9317 -6.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 -4.4371 -8.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 -6.1648 -8.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1078 -5.3732 -8.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -7.3339 -5.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -7.8792 -7.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 -5.3640 -5.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3252 -5.5243 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8688 -8.3435 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3130 -7.5304 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6935 -6.3467 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6945 -7.4435 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8052 -5.6121 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2926 -4.5942 -4.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0909 -5.3096 -5.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2334 -7.2429 -5.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4685 -5.8110 -7.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
35 36 1 0 0 0 0
16 45 1 0 0 0 0
45 43 1 0 0 0 0
43 21 1 0 0 0 0
21 18 1 0 0 0 0
18 17 1 0 0 0 0
17 16 1 0 0 0 0
21 22 1 0 0 0 0
43 44 1 0 0 0 0
45 46 1 0 0 0 0
47 14 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
47 49 1 0 0 0 0
14 13 1 0 0 0 0
11 13 1 0 0 0 0
50 49 1 0 0 0 0
50 11 1 0 0 0 0
69 70 1 0 0 0 0
66 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
50 52 1 0 0 0 0
11 9 1 0 0 0 0
9 8 1 0 0 0 0
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52 7 1 0 0 0 0
71 68 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
52 53 1 0 0 0 0
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23 41 1 0 0 0 0
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28 29 1 0 0 0 0
6 5 1 0 0 0 0
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3 4 1 0 0 0 0
30 31 1 0 0 0 0
41 42 1 0 0 0 0
71 72 1 0 0 0 0
26 27 1 0 0 0 0
4 57 1 0 0 0 0
57 58 1 0 0 0 0
58 2 1 0 0 0 0
2 3 1 0 0 0 0
73 74 1 0 0 0 0
58 60 1 0 0 0 0
75 76 1 0 0 0 0
60 61 1 0 0 0 0
32 39 1 0 0 0 0
61 62 1 0 0 0 0
39 37 1 0 0 0 0
62 64 1 0 0 0 0
37 35 1 0 0 0 0
2 1 1 0 0 0 0
35 34 1 0 0 0 0
58 59 1 6 0 0 0
34 33 1 0 0 0 0
19 20 1 0 0 0 0
64 65 1 0 0 0 0
33 32 1 0 0 0 0
62 63 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
32 31 1 0 0 0 0
25 26 1 0 0 0 0
23 22 1 0 0 0 0
16 15 1 0 0 0 0
18 19 1 0 0 0 0
66150 1 1 0 0 0
71155 1 6 0 0 0
72156 1 0 0 0 0
73157 1 1 0 0 0
74158 1 0 0 0 0
75159 1 6 0 0 0
76160 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
68151 1 1 0 0 0
70154 1 0 0 0 0
32109 1 6 0 0 0
35112 1 1 0 0 0
36113 1 0 0 0 0
37114 1 6 0 0 0
38115 1 0 0 0 0
39116 1 1 0 0 0
40117 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
23101 1 1 0 0 0
28106 1 6 0 0 0
29107 1 0 0 0 0
30108 1 1 0 0 0
41118 1 6 0 0 0
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26103 1 0 0 0 0
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25102 1 1 0 0 0
27105 1 0 0 0 0
16 95 1 6 0 0 0
21100 1 1 0 0 0
43120 1 6 0 0 0
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62144 1 1 0 0 0
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1 77 1 0 0 0 0
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1 79 1 0 0 0 0
59139 1 0 0 0 0
20 99 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
M END
3D MOL for NP0030231 (minutoside C)
RDKit 3D
160168 0 0 0 0 0 0 0 0999 V2000
1.0409 -6.3981 -5.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6464 -4.9468 -5.3050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8348 -4.0065 -5.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0204 -3.3065 -6.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4017 -1.8463 -6.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -1.8694 -4.6824 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8718 -0.5457 -3.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8800 0.4007 -4.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 1.6781 -3.7733 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9828 2.5254 -3.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 1.3497 -2.3107 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7864 0.6250 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 2.6461 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9397 2.4699 0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7682 3.0415 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 3.8424 1.7611 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6248 3.0637 2.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8940 3.8432 3.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6069 2.9504 4.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 3.7306 6.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 4.4523 4.5659 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7050 3.4013 4.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 3.6572 6.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8243 3.0199 7.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 3.1842 8.5316 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1860 2.5923 9.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 2.8998 10.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 2.5047 8.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2715 2.6898 9.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 3.0850 7.4887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2316 2.2596 7.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 2.9440 7.7883 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4004 3.1342 9.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 3.7973 9.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 2.9624 9.3899 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0076 3.6381 9.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 2.6305 7.8974 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0012 1.6871 7.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 2.0652 7.3512 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6684 2.0139 5.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 3.0805 6.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1699 3.8531 5.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 5.2742 3.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6122 5.7340 3.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7032 4.4441 2.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1450 5.2942 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 1.0065 0.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3983 0.5490 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 0.0474 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 0.4350 -1.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
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63147 1 0
M END
3D SDF for NP0030231 (minutoside C)
Mrv1652306192123383D
160168 0 0 0 0 999 V2000
1.0409 -6.3981 -5.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7033 -6.6714 -7.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8713 -6.1928 -5.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9556 -4.9317 -6.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 -4.4371 -8.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 -6.1648 -8.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1078 -5.3732 -8.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -7.3339 -5.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -7.8792 -7.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 -5.3640 -5.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3252 -5.5243 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8688 -8.3435 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3130 -7.5304 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6935 -6.3467 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6945 -7.4435 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8052 -5.6121 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2926 -4.5942 -4.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0909 -5.3096 -5.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2334 -7.2429 -5.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4685 -5.8110 -7.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
35 36 1 0 0 0 0
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43 21 1 0 0 0 0
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21 22 1 0 0 0 0
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39 40 1 0 0 0 0
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50 11 1 0 0 0 0
69 70 1 0 0 0 0
66 75 1 0 0 0 0
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73 71 1 0 0 0 0
50 52 1 0 0 0 0
11 9 1 0 0 0 0
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71 68 1 0 0 0 0
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67 66 1 0 0 0 0
52 53 1 0 0 0 0
7 6 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
23 41 1 0 0 0 0
50 51 1 1 0 0 0
14 15 1 0 0 0 0
41 30 1 0 0 0 0
47 48 1 0 0 0 0
30 28 1 0 0 0 0
11 12 1 6 0 0 0
28 25 1 0 0 0 0
9 10 1 0 0 0 0
25 24 1 0 0 0 0
55 56 1 1 0 0 0
55 6 1 0 0 0 0
24 23 1 0 0 0 0
28 29 1 0 0 0 0
6 5 1 0 0 0 0
4 5 1 0 0 0 0
3 55 1 0 0 0 0
3 4 1 0 0 0 0
30 31 1 0 0 0 0
41 42 1 0 0 0 0
71 72 1 0 0 0 0
26 27 1 0 0 0 0
4 57 1 0 0 0 0
57 58 1 0 0 0 0
58 2 1 0 0 0 0
2 3 1 0 0 0 0
73 74 1 0 0 0 0
58 60 1 0 0 0 0
75 76 1 0 0 0 0
60 61 1 0 0 0 0
32 39 1 0 0 0 0
61 62 1 0 0 0 0
39 37 1 0 0 0 0
62 64 1 0 0 0 0
37 35 1 0 0 0 0
2 1 1 0 0 0 0
35 34 1 0 0 0 0
58 59 1 6 0 0 0
34 33 1 0 0 0 0
19 20 1 0 0 0 0
64 65 1 0 0 0 0
33 32 1 0 0 0 0
62 63 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
32 31 1 0 0 0 0
25 26 1 0 0 0 0
23 22 1 0 0 0 0
16 15 1 0 0 0 0
18 19 1 0 0 0 0
66150 1 1 0 0 0
71155 1 6 0 0 0
72156 1 0 0 0 0
73157 1 1 0 0 0
74158 1 0 0 0 0
75159 1 6 0 0 0
76160 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
68151 1 1 0 0 0
70154 1 0 0 0 0
32109 1 6 0 0 0
35112 1 1 0 0 0
36113 1 0 0 0 0
37114 1 6 0 0 0
38115 1 0 0 0 0
39116 1 1 0 0 0
40117 1 0 0 0 0
34110 1 0 0 0 0
34111 1 0 0 0 0
23101 1 1 0 0 0
28106 1 6 0 0 0
29107 1 0 0 0 0
30108 1 1 0 0 0
41118 1 6 0 0 0
42119 1 0 0 0 0
26103 1 0 0 0 0
26104 1 0 0 0 0
25102 1 1 0 0 0
27105 1 0 0 0 0
16 95 1 6 0 0 0
21100 1 1 0 0 0
43120 1 6 0 0 0
44121 1 0 0 0 0
45122 1 1 0 0 0
46123 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
18 96 1 6 0 0 0
47124 1 1 0 0 0
14 94 1 1 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
49126 1 0 0 0 0
49127 1 0 0 0 0
9 89 1 6 0 0 0
8 87 1 0 0 0 0
8 88 1 0 0 0 0
52131 1 6 0 0 0
7 86 1 1 0 0 0
54134 1 0 0 0 0
54135 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
51128 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
48125 1 0 0 0 0
12 91 1 0 0 0 0
10 90 1 0 0 0 0
56136 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
6 85 1 6 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
3 81 1 1 0 0 0
4 82 1 6 0 0 0
2 80 1 1 0 0 0
60140 1 0 0 0 0
60141 1 0 0 0 0
61142 1 0 0 0 0
61143 1 0 0 0 0
62144 1 1 0 0 0
64148 1 0 0 0 0
64149 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
59139 1 0 0 0 0
20 99 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030231
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@@]([H])(O[H])[C@@]6(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H84O26/c1-18(16-68-43-38(63)35(60)33(58)27(13-51)71-43)5-8-50(67)19(2)31-25(76-50)10-22-20-9-30(56)49(66)12-26(23(54)11-48(49,4)21(20)6-7-47(22,31)3)70-45-39(64)36(61)41(29(15-53)73-45)74-46-40(65)42(34(59)28(14-52)72-46)75-44-37(62)32(57)24(55)17-69-44/h18-46,51-67H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48-,49+,50-/m1/s1
> <INCHI_KEY>
NNDACDPJITVCRG-SZKGFSPCSA-N
> <FORMULA>
C50H84O26
> <MOLECULAR_WEIGHT>
1101.196
> <EXACT_MASS>
1100.525082825
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
114.70948932878022
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,15,18,19-tetrol
> <ALOGPS_LOGP>
-1.93
> <JCHEM_LOGP>
-5.663727262666663
> <ALOGPS_LOGS>
-2.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.89108062210541
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.461802465457781
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867710902065
> <JCHEM_POLAR_SURFACE_AREA>
426.98000000000013
> <JCHEM_REFRACTIVITY>
250.82420000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.31e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,15,18,19-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030231 (minutoside C)
RDKit 3D
160168 0 0 0 0 0 0 0 0999 V2000
1.0409 -6.3981 -5.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6464 -4.9468 -5.3050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8348 -4.0065 -5.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0204 -3.3065 -6.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4017 -1.8463 -6.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -1.8694 -4.6824 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8718 -0.5457 -3.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8800 0.4007 -4.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 1.6781 -3.7733 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9828 2.5254 -3.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5398 1.3497 -2.3107 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7864 0.6250 -2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 2.6461 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9397 2.4699 0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7682 3.0415 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 3.8424 1.7611 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6248 3.0637 2.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8940 3.8432 3.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6069 2.9504 4.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 3.7306 6.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6014 4.4523 4.5659 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7050 3.4013 4.9644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 3.6572 6.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8243 3.0199 7.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 3.1842 8.5316 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1860 2.5923 9.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7734 2.8998 10.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 2.5047 8.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2715 2.6898 9.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0511 3.0850 7.4887 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2316 2.2596 7.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 2.9440 7.7883 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4004 3.1342 9.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 3.7973 9.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8216 2.9624 9.3899 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0076 3.6381 9.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 2.6305 7.8974 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0012 1.6871 7.7188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 2.0652 7.3512 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6684 2.0139 5.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 3.0805 6.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1699 3.8531 5.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 5.2742 3.4774 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6122 5.7340 3.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7032 4.4441 2.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1450 5.2942 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 1.0065 0.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3983 0.5490 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0485 0.0474 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 0.4350 -1.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1263 1.1443 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 -0.8703 -2.4397 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3077 -1.9027 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -3.1697 -2.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 -2.8270 -4.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2632 -2.2232 -4.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 -3.4038 -7.1190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 -4.6711 -6.7598 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7439 -5.6331 -7.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 -4.5749 -6.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0772 -5.8777 -6.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 -5.7512 -6.8357 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0184 -5.4150 -8.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -7.0614 -6.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 -7.0016 -6.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3168 -6.3651 -5.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1240 -7.1363 -4.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7380 -6.5322 -3.0055 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3932 -7.3572 -1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7909 -6.7011 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2606 -6.4392 -3.2034 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8925 -5.8058 -2.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5617 -5.6499 -4.4781 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9785 -5.6620 -4.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8182 -6.2547 -5.6659 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0458 -5.4346 -6.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 -6.7089 -5.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 -7.0856 -5.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 -6.5182 -3.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 -4.7012 -4.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7528 -4.5613 -4.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 -3.8074 -7.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 -1.5456 -6.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5810 -1.1560 -6.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 -2.3580 -4.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -0.0414 -3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 0.6764 -5.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 -0.1255 -4.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9495 2.2234 -4.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 2.6968 -4.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 0.5863 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 3.4163 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 3.0411 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8270 3.0330 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7325 4.6448 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 4.6604 3.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4750 2.4680 4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9504 2.1521 5.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3284 3.1023 6.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8504 5.0922 5.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 4.7369 6.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 4.2549 8.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 2.9875 9.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2567 1.5039 9.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 2.7554 10.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 1.4233 8.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 2.5555 9.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 4.1134 7.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 3.9114 7.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 4.7925 9.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4699 3.9610 10.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7681 2.0258 9.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0829 4.4789 9.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2242 3.5213 7.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7480 2.0045 8.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4830 1.0335 7.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 1.7357 5.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6686 2.0611 5.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4454 4.2793 4.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 6.1713 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 6.1421 3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9650 3.6515 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 4.7448 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 0.9292 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5721 -0.2540 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5067 -0.9490 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2121 -0.0425 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 0.5877 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 1.2457 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 2.1494 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2498 -1.3817 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6849 -2.2136 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -1.4478 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3837 -3.8292 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 -3.7238 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -2.0465 -5.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 -1.2665 -3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -2.8864 -3.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -5.3498 -8.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 -3.7699 -6.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -4.2634 -7.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 -6.6714 -7.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8713 -6.1928 -5.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9556 -4.9317 -6.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 -4.4371 -8.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6423 -6.1648 -8.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1078 -5.3732 -8.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -7.3339 -5.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9588 -7.8792 -7.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 -5.3640 -5.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3252 -5.5243 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8688 -8.3435 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3130 -7.5304 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6935 -6.3467 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6945 -7.4435 -3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8052 -5.6121 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2926 -4.5942 -4.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0909 -5.3096 -5.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2334 -7.2429 -5.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4685 -5.8110 -7.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
35 36 1 0
16 45 1 0
45 43 1 0
43 21 1 0
21 18 1 0
18 17 1 0
17 16 1 0
21 22 1 0
43 44 1 0
45 46 1 0
47 14 1 0
37 38 1 0
39 40 1 0
47 49 1 0
14 13 1 0
11 13 1 0
50 49 1 0
50 11 1 0
69 70 1 0
66 75 1 0
75 73 1 0
73 71 1 0
50 52 1 0
11 9 1 0
9 8 1 0
7 8 1 0
52 7 1 0
71 68 1 0
68 67 1 0
67 66 1 0
52 53 1 0
7 6 1 0
55 54 1 0
54 53 1 0
23 41 1 0
50 51 1 1
14 15 1 0
41 30 1 0
47 48 1 0
30 28 1 0
11 12 1 6
28 25 1 0
9 10 1 0
25 24 1 0
55 56 1 1
55 6 1 0
24 23 1 0
28 29 1 0
6 5 1 0
4 5 1 0
3 55 1 0
3 4 1 0
30 31 1 0
41 42 1 0
71 72 1 0
26 27 1 0
4 57 1 0
57 58 1 0
58 2 1 0
2 3 1 0
73 74 1 0
58 60 1 0
75 76 1 0
60 61 1 0
32 39 1 0
61 62 1 0
39 37 1 0
62 64 1 0
37 35 1 0
2 1 1 0
35 34 1 0
58 59 1 6
34 33 1 0
19 20 1 0
64 65 1 0
33 32 1 0
62 63 1 0
68 69 1 0
66 65 1 0
32 31 1 0
25 26 1 0
23 22 1 0
16 15 1 0
18 19 1 0
66150 1 1
71155 1 6
72156 1 0
73157 1 1
74158 1 0
75159 1 6
76160 1 0
69152 1 0
69153 1 0
68151 1 1
70154 1 0
32109 1 6
35112 1 1
36113 1 0
37114 1 6
38115 1 0
39116 1 1
40117 1 0
34110 1 0
34111 1 0
23101 1 1
28106 1 6
29107 1 0
30108 1 1
41118 1 6
42119 1 0
26103 1 0
26104 1 0
25102 1 1
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16 95 1 6
21100 1 1
43120 1 6
44121 1 0
45122 1 1
46123 1 0
19 97 1 0
19 98 1 0
18 96 1 6
47124 1 1
14 94 1 1
13 92 1 0
13 93 1 0
49126 1 0
49127 1 0
9 89 1 6
8 87 1 0
8 88 1 0
52131 1 6
7 86 1 1
54134 1 0
54135 1 0
53132 1 0
53133 1 0
51128 1 0
51129 1 0
51130 1 0
48125 1 0
12 91 1 0
10 90 1 0
56136 1 0
56137 1 0
56138 1 0
6 85 1 6
5 83 1 0
5 84 1 0
3 81 1 1
4 82 1 6
2 80 1 1
60140 1 0
60141 1 0
61142 1 0
61143 1 0
62144 1 1
64148 1 0
64149 1 0
1 77 1 0
1 78 1 0
1 79 1 0
59139 1 0
20 99 1 0
63145 1 0
63146 1 0
63147 1 0
M END
PDB for NP0030231 (minutoside C)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 1.041 -6.398 -5.023 0.00 0.00 C+0 HETATM 2 C UNK 0 0.646 -4.947 -5.305 0.00 0.00 C+0 HETATM 3 C UNK 0 1.835 -4.006 -5.092 0.00 0.00 C+0 HETATM 4 C UNK 0 2.020 -3.307 -6.447 0.00 0.00 C+0 HETATM 5 C UNK 0 2.402 -1.846 -6.168 0.00 0.00 C+0 HETATM 6 C UNK 0 2.753 -1.869 -4.682 0.00 0.00 C+0 HETATM 7 C UNK 0 2.872 -0.546 -3.917 0.00 0.00 C+0 HETATM 8 C UNK 0 3.880 0.401 -4.587 0.00 0.00 C+0 HETATM 9 C UNK 0 4.128 1.678 -3.773 0.00 0.00 C+0 HETATM 10 O UNK 0 2.983 2.525 -3.838 0.00 0.00 O+0 HETATM 11 C UNK 0 4.540 1.350 -2.311 0.00 0.00 C+0 HETATM 12 O UNK 0 5.786 0.625 -2.456 0.00 0.00 O+0 HETATM 13 C UNK 0 4.838 2.646 -1.521 0.00 0.00 C+0 HETATM 14 C UNK 0 4.940 2.470 0.009 0.00 0.00 C+0 HETATM 15 O UNK 0 3.768 3.042 0.607 0.00 0.00 O+0 HETATM 16 C UNK 0 4.046 3.842 1.761 0.00 0.00 C+0 HETATM 17 O UNK 0 4.625 3.064 2.802 0.00 0.00 O+0 HETATM 18 C UNK 0 4.894 3.843 3.979 0.00 0.00 C+0 HETATM 19 C UNK 0 5.607 2.950 4.998 0.00 0.00 C+0 HETATM 20 O UNK 0 6.060 3.731 6.099 0.00 0.00 O+0 HETATM 21 C UNK 0 3.601 4.452 4.566 0.00 0.00 C+0 HETATM 22 O UNK 0 2.705 3.401 4.964 0.00 0.00 O+0 HETATM 23 C UNK 0 2.063 3.657 6.218 0.00 0.00 C+0 HETATM 24 O UNK 0 2.824 3.020 7.239 0.00 0.00 O+0 HETATM 25 C UNK 0 2.237 3.184 8.532 0.00 0.00 C+0 HETATM 26 C UNK 0 3.186 2.592 9.584 0.00 0.00 C+0 HETATM 27 O UNK 0 2.773 2.900 10.912 0.00 0.00 O+0 HETATM 28 C UNK 0 0.859 2.505 8.580 0.00 0.00 C+0 HETATM 29 O UNK 0 0.272 2.690 9.876 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.051 3.085 7.489 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.232 2.260 7.401 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.426 2.944 7.788 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.400 3.134 9.202 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.575 3.797 9.667 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.822 2.962 9.390 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.008 3.638 9.821 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.933 2.631 7.897 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.001 1.687 7.719 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.617 2.065 7.351 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.668 2.014 5.915 0.00 0.00 O+0 HETATM 41 C UNK 0 0.638 3.080 6.121 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.170 3.853 5.209 0.00 0.00 O+0 HETATM 43 C UNK 0 2.898 5.274 3.477 0.00 0.00 C+0 HETATM 44 O UNK 0 1.612 5.734 3.933 0.00 0.00 O+0 HETATM 45 C UNK 0 2.703 4.444 2.208 0.00 0.00 C+0 HETATM 46 O UNK 0 2.145 5.294 1.190 0.00 0.00 O+0 HETATM 47 C UNK 0 5.087 1.006 0.450 0.00 0.00 C+0 HETATM 48 O UNK 0 6.398 0.549 0.078 0.00 0.00 O+0 HETATM 49 C UNK 0 4.048 0.047 -0.159 0.00 0.00 C+0 HETATM 50 C UNK 0 3.496 0.435 -1.576 0.00 0.00 C+0 HETATM 51 C UNK 0 2.126 1.144 -1.371 0.00 0.00 C+0 HETATM 52 C UNK 0 3.276 -0.870 -2.440 0.00 0.00 C+0 HETATM 53 C UNK 0 2.308 -1.903 -1.797 0.00 0.00 C+0 HETATM 54 C UNK 0 2.121 -3.170 -2.653 0.00 0.00 C+0 HETATM 55 C UNK 0 1.692 -2.827 -4.087 0.00 0.00 C+0 HETATM 56 C UNK 0 0.263 -2.223 -4.065 0.00 0.00 C+0 HETATM 57 O UNK 0 0.767 -3.404 -7.119 0.00 0.00 O+0 HETATM 58 C UNK 0 0.202 -4.671 -6.760 0.00 0.00 C+0 HETATM 59 O UNK 0 0.744 -5.633 -7.651 0.00 0.00 O+0 HETATM 60 C UNK 0 -1.320 -4.575 -6.954 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.077 -5.878 -6.676 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.607 -5.751 -6.836 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.018 -5.415 -8.273 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.277 -7.061 -6.377 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.701 -7.002 -6.463 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.317 -6.365 -5.337 0.00 0.00 C+0 HETATM 67 O UNK 0 -6.124 -7.136 -4.152 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.738 -6.532 -3.006 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.393 -7.357 -1.758 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.791 -6.701 -0.559 0.00 0.00 O+0 HETATM 71 C UNK 0 -8.261 -6.439 -3.203 0.00 0.00 C+0 HETATM 72 O UNK 0 -8.893 -5.806 -2.085 0.00 0.00 O+0 HETATM 73 C UNK 0 -8.562 -5.650 -4.478 0.00 0.00 C+0 HETATM 74 O UNK 0 -9.979 -5.662 -4.711 0.00 0.00 O+0 HETATM 75 C UNK 0 -7.818 -6.255 -5.666 0.00 0.00 C+0 HETATM 76 O UNK 0 -8.046 -5.435 -6.823 0.00 0.00 O+0 HETATM 77 H UNK 0 1.905 -6.709 -5.620 0.00 0.00 H+0 HETATM 78 H UNK 0 0.218 -7.086 -5.237 0.00 0.00 H+0 HETATM 79 H UNK 0 1.310 -6.518 -3.968 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.163 -4.701 -4.613 0.00 0.00 H+0 HETATM 81 H UNK 0 2.753 -4.561 -4.854 0.00 0.00 H+0 HETATM 82 H UNK 0 2.785 -3.807 -7.053 0.00 0.00 H+0 HETATM 83 H UNK 0 3.263 -1.546 -6.773 0.00 0.00 H+0 HETATM 84 H UNK 0 1.581 -1.156 -6.391 0.00 0.00 H+0 HETATM 85 H UNK 0 3.740 -2.358 -4.611 0.00 0.00 H+0 HETATM 86 H UNK 0 1.902 -0.041 -3.936 0.00 0.00 H+0 HETATM 87 H UNK 0 3.506 0.676 -5.581 0.00 0.00 H+0 HETATM 88 H UNK 0 4.830 -0.126 -4.741 0.00 0.00 H+0 HETATM 89 H UNK 0 4.949 2.223 -4.257 0.00 0.00 H+0 HETATM 90 H UNK 0 2.804 2.697 -4.778 0.00 0.00 H+0 HETATM 91 H UNK 0 6.234 0.586 -1.585 0.00 0.00 H+0 HETATM 92 H UNK 0 4.089 3.416 -1.741 0.00 0.00 H+0 HETATM 93 H UNK 0 5.800 3.041 -1.875 0.00 0.00 H+0 HETATM 94 H UNK 0 5.827 3.033 0.330 0.00 0.00 H+0 HETATM 95 H UNK 0 4.732 4.645 1.458 0.00 0.00 H+0 HETATM 96 H UNK 0 5.575 4.660 3.704 0.00 0.00 H+0 HETATM 97 H UNK 0 6.475 2.468 4.536 0.00 0.00 H+0 HETATM 98 H UNK 0 4.950 2.152 5.360 0.00 0.00 H+0 HETATM 99 H UNK 0 6.328 3.102 6.793 0.00 0.00 H+0 HETATM 100 H UNK 0 3.850 5.092 5.422 0.00 0.00 H+0 HETATM 101 H UNK 0 2.004 4.737 6.411 0.00 0.00 H+0 HETATM 102 H UNK 0 2.127 4.255 8.752 0.00 0.00 H+0 HETATM 103 H UNK 0 4.198 2.987 9.445 0.00 0.00 H+0 HETATM 104 H UNK 0 3.257 1.504 9.480 0.00 0.00 H+0 HETATM 105 H UNK 0 1.802 2.755 10.945 0.00 0.00 H+0 HETATM 106 H UNK 0 0.961 1.423 8.425 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.697 2.555 9.767 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.333 4.113 7.754 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.469 3.911 7.269 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.647 4.793 9.211 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.470 3.961 10.745 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.768 2.026 9.958 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.083 4.479 9.336 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.224 3.521 7.327 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.748 2.005 8.261 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.483 1.034 7.699 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.779 1.736 5.624 0.00 0.00 H+0 HETATM 118 H UNK 0 0.669 2.061 5.717 0.00 0.00 H+0 HETATM 119 H UNK 0 0.445 4.279 4.574 0.00 0.00 H+0 HETATM 120 H UNK 0 3.488 6.171 3.250 0.00 0.00 H+0 HETATM 121 H UNK 0 1.202 6.142 3.141 0.00 0.00 H+0 HETATM 122 H UNK 0 1.965 3.652 2.383 0.00 0.00 H+0 HETATM 123 H UNK 0 2.132 4.745 0.379 0.00 0.00 H+0 HETATM 124 H UNK 0 5.029 0.929 1.540 0.00 0.00 H+0 HETATM 125 H UNK 0 6.572 -0.254 0.606 0.00 0.00 H+0 HETATM 126 H UNK 0 4.507 -0.949 -0.206 0.00 0.00 H+0 HETATM 127 H UNK 0 3.212 -0.043 0.545 0.00 0.00 H+0 HETATM 128 H UNK 0 1.486 0.588 -0.678 0.00 0.00 H+0 HETATM 129 H UNK 0 1.555 1.246 -2.296 0.00 0.00 H+0 HETATM 130 H UNK 0 2.225 2.149 -0.961 0.00 0.00 H+0 HETATM 131 H UNK 0 4.250 -1.382 -2.490 0.00 0.00 H+0 HETATM 132 H UNK 0 2.685 -2.214 -0.817 0.00 0.00 H+0 HETATM 133 H UNK 0 1.329 -1.448 -1.615 0.00 0.00 H+0 HETATM 134 H UNK 0 1.384 -3.829 -2.179 0.00 0.00 H+0 HETATM 135 H UNK 0 3.068 -3.724 -2.663 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.137 -2.046 -5.067 0.00 0.00 H+0 HETATM 137 H UNK 0 0.215 -1.266 -3.539 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.436 -2.886 -3.545 0.00 0.00 H+0 HETATM 139 H UNK 0 0.455 -5.350 -8.534 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.719 -3.770 -6.323 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.507 -4.263 -7.989 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.703 -6.671 -7.334 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.871 -6.193 -5.646 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.956 -4.932 -6.197 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.636 -4.437 -8.579 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.642 -6.165 -8.977 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.108 -5.373 -8.373 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.963 -7.334 -5.362 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.959 -7.879 -7.034 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.887 -5.364 -5.214 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.325 -5.524 -2.860 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.869 -8.344 -1.796 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.313 -7.530 -1.707 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.694 -6.347 -0.713 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.694 -7.444 -3.290 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.805 -5.612 -2.389 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.293 -4.594 -4.348 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.091 -5.310 -5.618 0.00 0.00 H+0 HETATM 159 H UNK 0 -8.233 -7.243 -5.901 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.468 -5.811 -7.518 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 58 3 1 80 CONECT 3 55 4 2 81 CONECT 4 5 3 57 82 CONECT 5 6 4 83 84 CONECT 6 7 55 5 85 CONECT 7 8 52 6 86 CONECT 8 9 7 87 88 CONECT 9 11 8 10 89 CONECT 10 9 90 CONECT 11 13 50 9 12 CONECT 12 11 91 CONECT 13 14 11 92 93 CONECT 14 47 13 15 94 CONECT 15 14 16 CONECT 16 45 17 15 95 CONECT 17 18 16 CONECT 18 21 17 19 96 CONECT 19 20 18 97 98 CONECT 20 19 99 CONECT 21 43 18 22 100 CONECT 22 21 23 CONECT 23 41 24 22 101 CONECT 24 25 23 CONECT 25 28 24 26 102 CONECT 26 27 25 103 104 CONECT 27 26 105 CONECT 28 30 25 29 106 CONECT 29 28 107 CONECT 30 41 28 31 108 CONECT 31 30 32 CONECT 32 39 33 31 109 CONECT 33 34 32 CONECT 34 35 33 110 111 CONECT 35 36 37 34 112 CONECT 36 35 113 CONECT 37 38 39 35 114 CONECT 38 37 115 CONECT 39 40 32 37 116 CONECT 40 39 117 CONECT 41 23 30 42 118 CONECT 42 41 119 CONECT 43 45 21 44 120 CONECT 44 43 121 CONECT 45 16 43 46 122 CONECT 46 45 123 CONECT 47 14 49 48 124 CONECT 48 47 125 CONECT 49 47 50 126 127 CONECT 50 49 11 52 51 CONECT 51 50 128 129 130 CONECT 52 50 7 53 131 CONECT 53 52 54 132 133 CONECT 54 55 53 134 135 CONECT 55 54 56 6 3 CONECT 56 55 136 137 138 CONECT 57 4 58 CONECT 58 57 2 60 59 CONECT 59 58 139 CONECT 60 58 61 140 141 CONECT 61 60 62 142 143 CONECT 62 61 64 63 144 CONECT 63 62 145 146 147 CONECT 64 62 65 148 149 CONECT 65 64 66 CONECT 66 75 67 65 150 CONECT 67 68 66 CONECT 68 71 67 69 151 CONECT 69 70 68 152 153 CONECT 70 69 154 CONECT 71 73 68 72 155 CONECT 72 71 156 CONECT 73 75 71 74 157 CONECT 74 73 158 CONECT 75 66 73 76 159 CONECT 76 75 160 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 3 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 7 CONECT 87 8 CONECT 88 8 CONECT 89 9 CONECT 90 10 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 16 CONECT 96 18 CONECT 97 19 CONECT 98 19 CONECT 99 20 CONECT 100 21 CONECT 101 23 CONECT 102 25 CONECT 103 26 CONECT 104 26 CONECT 105 27 CONECT 106 28 CONECT 107 29 CONECT 108 30 CONECT 109 32 CONECT 110 34 CONECT 111 34 CONECT 112 35 CONECT 113 36 CONECT 114 37 CONECT 115 38 CONECT 116 39 CONECT 117 40 CONECT 118 41 CONECT 119 42 CONECT 120 43 CONECT 121 44 CONECT 122 45 CONECT 123 46 CONECT 124 47 CONECT 125 48 CONECT 126 49 CONECT 127 49 CONECT 128 51 CONECT 129 51 CONECT 130 51 CONECT 131 52 CONECT 132 53 CONECT 133 53 CONECT 134 54 CONECT 135 54 CONECT 136 56 CONECT 137 56 CONECT 138 56 CONECT 139 59 CONECT 140 60 CONECT 141 60 CONECT 142 61 CONECT 143 61 CONECT 144 62 CONECT 145 63 CONECT 146 63 CONECT 147 63 CONECT 148 64 CONECT 149 64 CONECT 150 66 CONECT 151 68 CONECT 152 69 CONECT 153 69 CONECT 154 70 CONECT 155 71 CONECT 156 72 CONECT 157 73 CONECT 158 74 CONECT 159 75 CONECT 160 76 MASTER 0 0 0 0 0 0 0 0 160 0 336 0 END SMILES for NP0030231 (minutoside C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@@]([H])(O[H])[C@@]6(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0030231 (minutoside C)InChI=1S/C50H84O26/c1-18(16-68-43-38(63)35(60)33(58)27(13-51)71-43)5-8-50(67)19(2)31-25(76-50)10-22-20-9-30(56)49(66)12-26(23(54)11-48(49,4)21(20)6-7-47(22,31)3)70-45-39(64)36(61)41(29(15-53)73-45)74-46-40(65)42(34(59)28(14-52)72-46)75-44-37(62)32(57)24(55)17-69-44/h18-46,51-67H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48-,49+,50-/m1/s1 3D Structure for NP0030231 (minutoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H84O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1101.1960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1100.52508 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,15,18,19-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,15,18,19-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@@]([H])(O[H])[C@@]6(O[H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H84O26/c1-18(16-68-43-38(63)35(60)33(58)27(13-51)71-43)5-8-50(67)19(2)31-25(76-50)10-22-20-9-30(56)49(66)12-26(23(54)11-48(49,4)21(20)6-7-47(22,31)3)70-45-39(64)36(61)41(29(15-53)73-45)74-46-40(65)42(34(59)28(14-52)72-46)75-44-37(62)32(57)24(55)17-69-44/h18-46,51-67H,5-17H2,1-4H3/t18-,19+,20-,21+,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48-,49+,50-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NNDACDPJITVCRG-SZKGFSPCSA-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 steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| 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 | 17270100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16112769 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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