Showing NP-Card for chionoside D (NP0039478)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:53:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039478 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | chionoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | chionoside D is found in Veronica, Chionohebe. chionoside D was first documented in 2010 (Taskova, R. M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0039478 (chionoside D)
Mrv1652306202123533D
119124 0 0 0 0 999 V2000
-2.5116 1.1586 -1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 1.0511 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 1.6907 -3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 1.5729 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 2.1932 -5.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 2.3386 -6.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 2.8865 -7.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 3.2750 -7.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 3.8098 -9.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 3.1193 -6.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 3.4883 -7.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 2.5839 -5.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 0.3923 -1.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -0.3826 -0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1005 -1.7656 -0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7046 -2.4549 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -3.0564 -2.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -2.0365 -3.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 -2.5746 -4.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1374 -1.4204 -5.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0398 -0.7249 -4.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 -3.4092 -5.5907 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3791 -4.0032 -6.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 -4.5161 -4.8045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9969 -5.2198 -5.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -3.9509 -3.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4231 -5.0596 -2.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 -2.5956 0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9272 -3.7844 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 -4.9764 0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2606 -5.2661 1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 -5.8522 2.4835 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1054 -7.2640 1.9757 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5118 -7.5360 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -7.4258 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4475 -8.4840 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -6.1282 -0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6136 -6.3175 -1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -1.7648 1.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7683 -2.5167 2.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -1.7915 4.0108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1645 -1.2142 4.8577 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6769 -0.3599 5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -0.8894 7.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -0.0973 8.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 1.2241 8.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 2.0468 9.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 1.7530 6.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 3.0508 6.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 0.9750 5.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -0.5356 1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 0.3039 0.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4562 1.6493 1.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4146 2.3346 1.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 3.4686 2.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0680 2.9977 3.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 4.0378 4.3292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5966 3.3728 5.4064 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2802 4.3492 6.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 5.0199 4.9587 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3734 6.1502 5.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 5.5520 3.8817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2348 6.3784 4.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 4.4157 3.0979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6373 4.9955 2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 2.2738 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 0.9902 -3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 2.0126 -6.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 2.9889 -8.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 3.8664 -9.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 3.8467 -8.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 2.4795 -4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -0.5295 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -1.6314 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 -3.6614 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 -3.1873 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 -1.7879 -6.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3909 -0.7031 -5.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 -0.0058 -5.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 -2.7758 -6.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -4.6536 -7.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -5.2652 -4.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 -5.7036 -5.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 -3.3633 -3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 -5.5299 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 -2.8589 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -4.8272 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 -5.9066 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 -5.2051 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -8.0215 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -7.4502 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 -7.6939 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2851 -8.5313 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -5.8917 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 -7.2149 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 -1.5792 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -2.5061 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 -1.0194 3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 -0.6237 4.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -2.0348 5.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 -1.9251 7.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -0.5276 9.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 1.5344 9.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 3.3778 7.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 1.4023 4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 0.4845 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 2.2857 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 1.4826 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 3.9891 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 4.5865 3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 2.7140 4.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 2.7546 6.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 3.8525 6.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 4.5294 5.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 5.7899 6.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 6.2150 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 6.9416 5.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 3.8655 3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 5.6513 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0 0 0 0
15 16 1 0 0 0 0
28 29 1 0 0 0 0
18 17 1 0 0 0 0
53 54 1 0 0 0 0
5 12 2 0 0 0 0
12 10 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
5 4 1 0 0 0 0
45 46 2 0 0 0 0
22 23 1 0 0 0 0
46 48 1 0 0 0 0
4 3 2 0 0 0 0
48 50 2 0 0 0 0
50 43 1 0 0 0 0
24 25 1 0 0 0 0
43 42 1 0 0 0 0
3 2 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
26 27 1 0 0 0 0
48 49 1 0 0 0 0
2 13 1 0 0 0 0
46 47 1 0 0 0 0
2 1 2 0 0 0 0
10 11 1 0 0 0 0
20 21 1 0 0 0 0
8 9 1 0 0 0 0
17 26 1 0 0 0 0
26 24 1 0 0 0 0
10 8 2 0 0 0 0
30 37 1 0 0 0 0
37 35 1 0 0 0 0
35 33 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
24 22 1 0 0 0 0
8 7 1 0 0 0 0
22 19 1 0 0 0 0
7 6 2 0 0 0 0
19 18 1 0 0 0 0
6 5 1 0 0 0 0
39 28 1 0 0 0 0
28 15 1 0 0 0 0
15 14 1 0 0 0 0
14 52 1 0 0 0 0
55 64 1 0 0 0 0
64 62 1 0 0 0 0
62 60 1 0 0 0 0
60 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
52 51 1 0 0 0 0
58 59 1 0 0 0 0
19 20 1 0 0 0 0
17 16 1 0 0 0 0
52 53 1 0 0 0 0
39 40 1 0 0 0 0
30 29 1 0 0 0 0
57 58 1 0 0 0 0
55 54 1 0 0 0 0
23 81 1 0 0 0 0
17 75 1 1 0 0 0
22 80 1 6 0 0 0
24 82 1 1 0 0 0
25 83 1 0 0 0 0
26 84 1 6 0 0 0
27 85 1 0 0 0 0
20 77 1 0 0 0 0
20 78 1 0 0 0 0
19 76 1 1 0 0 0
21 79 1 0 0 0 0
7 69 1 0 0 0 0
6 68 1 0 0 0 0
12 72 1 0 0 0 0
4 67 1 0 0 0 0
3 66 1 0 0 0 0
11 71 1 0 0 0 0
9 70 1 0 0 0 0
39 96 1 6 0 0 0
14 73 1 1 0 0 0
15 74 1 6 0 0 0
28 86 1 1 0 0 0
53107 1 0 0 0 0
53108 1 0 0 0 0
52106 1 6 0 0 0
44101 1 0 0 0 0
45102 1 0 0 0 0
50105 1 0 0 0 0
42 99 1 0 0 0 0
42100 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
49104 1 0 0 0 0
47103 1 0 0 0 0
34 91 1 0 0 0 0
30 87 1 6 0 0 0
33 90 1 1 0 0 0
35 92 1 1 0 0 0
36 93 1 0 0 0 0
37 94 1 6 0 0 0
38 95 1 0 0 0 0
32 88 1 0 0 0 0
32 89 1 0 0 0 0
61115 1 0 0 0 0
55109 1 6 0 0 0
60114 1 1 0 0 0
62116 1 6 0 0 0
63117 1 0 0 0 0
64118 1 1 0 0 0
65119 1 0 0 0 0
58111 1 0 0 0 0
58112 1 0 0 0 0
57110 1 6 0 0 0
59113 1 0 0 0 0
M END
3D MOL for NP0039478 (chionoside D)
RDKit 3D
119124 0 0 0 0 0 0 0 0999 V2000
-2.5116 1.1586 -1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 1.0511 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 1.6907 -3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 1.5729 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 2.1932 -5.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 2.3386 -6.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 2.8865 -7.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 3.2750 -7.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 3.8098 -9.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 3.1193 -6.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 3.4883 -7.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 2.5839 -5.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 0.3923 -1.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -0.3826 -0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1005 -1.7656 -0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7046 -2.4549 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -3.0564 -2.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -2.0365 -3.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 -2.5746 -4.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1374 -1.4204 -5.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 -0.7249 -4.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 -3.4092 -5.5907 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3791 -4.0032 -6.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 -4.5161 -4.8045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9969 -5.2198 -5.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -3.9509 -3.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4231 -5.0596 -2.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 -2.5956 0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9272 -3.7844 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 -4.9764 0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2606 -5.2661 1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 -5.8522 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 -7.2640 1.9757 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5118 -7.5360 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -7.4258 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4475 -8.4840 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -6.1282 -0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6136 -6.3175 -1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -1.7648 1.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7683 -2.5167 2.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -1.7915 4.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 -1.2142 4.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 -0.3599 5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -0.8894 7.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -0.0973 8.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 1.2241 8.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 2.0468 9.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 1.7530 6.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 3.0508 6.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 0.9750 5.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -0.5356 1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 0.3039 0.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4562 1.6493 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 2.3346 1.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 3.4686 2.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0680 2.9977 3.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 4.0378 4.3292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5966 3.3728 5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 4.3492 6.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 5.0199 4.9587 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3734 6.1502 5.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 5.5520 3.8817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2348 6.3784 4.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 4.4157 3.0979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6373 4.9955 2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 2.2738 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 0.9902 -3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 2.0126 -6.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 2.9889 -8.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 3.8664 -9.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 3.8467 -8.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 2.4795 -4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -0.5295 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -1.6314 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 -3.6614 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 -3.1873 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7830 -4.6536 -7.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -5.2652 -4.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7228 -3.3633 -3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 -5.5299 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 -2.8589 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -4.8272 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 -5.9066 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 -5.2051 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -8.0215 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -7.4502 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 -7.6939 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2851 -8.5313 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -5.8917 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8659 -1.5792 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -2.5061 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 -1.0194 3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 -0.6237 4.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -2.0348 5.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 -1.9251 7.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -0.5276 9.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 1.5344 9.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 3.3778 7.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 1.4023 4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 0.4845 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 2.2857 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 1.4826 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 3.9891 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 4.5865 3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 2.7140 4.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 2.7546 6.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 3.8525 6.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 4.5294 5.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 5.7899 6.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 6.2150 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 6.9416 5.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 3.8655 3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 5.6513 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
51 39 1 0
14 13 1 0
15 16 1 0
28 29 1 0
18 17 1 0
53 54 1 0
5 12 2 0
12 10 1 0
43 44 2 0
44 45 1 0
5 4 1 0
45 46 2 0
22 23 1 0
46 48 1 0
4 3 2 0
48 50 2 0
50 43 1 0
24 25 1 0
43 42 1 0
3 2 1 0
42 41 1 0
41 40 1 0
26 27 1 0
48 49 1 0
2 13 1 0
46 47 1 0
2 1 2 0
10 11 1 0
20 21 1 0
8 9 1 0
17 26 1 0
26 24 1 0
10 8 2 0
30 37 1 0
37 35 1 0
35 33 1 0
33 32 1 0
32 31 1 0
31 30 1 0
33 34 1 0
35 36 1 0
37 38 1 0
24 22 1 0
8 7 1 0
22 19 1 0
7 6 2 0
19 18 1 0
6 5 1 0
39 28 1 0
28 15 1 0
15 14 1 0
14 52 1 0
55 64 1 0
64 62 1 0
62 60 1 0
60 57 1 0
57 56 1 0
56 55 1 0
60 61 1 0
62 63 1 0
64 65 1 0
52 51 1 0
58 59 1 0
19 20 1 0
17 16 1 0
52 53 1 0
39 40 1 0
30 29 1 0
57 58 1 0
55 54 1 0
23 81 1 0
17 75 1 1
22 80 1 6
24 82 1 1
25 83 1 0
26 84 1 6
27 85 1 0
20 77 1 0
20 78 1 0
19 76 1 1
21 79 1 0
7 69 1 0
6 68 1 0
12 72 1 0
4 67 1 0
3 66 1 0
11 71 1 0
9 70 1 0
39 96 1 6
14 73 1 1
15 74 1 6
28 86 1 1
53107 1 0
53108 1 0
52106 1 6
44101 1 0
45102 1 0
50105 1 0
42 99 1 0
42100 1 0
41 97 1 0
41 98 1 0
49104 1 0
47103 1 0
34 91 1 0
30 87 1 6
33 90 1 1
35 92 1 1
36 93 1 0
37 94 1 6
38 95 1 0
32 88 1 0
32 89 1 0
61115 1 0
55109 1 6
60114 1 1
62116 1 6
63117 1 0
64118 1 1
65119 1 0
58111 1 0
58112 1 0
57110 1 6
59113 1 0
M END
3D SDF for NP0039478 (chionoside D)
Mrv1652306202123533D
119124 0 0 0 0 999 V2000
-2.5116 1.1586 -1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 1.0511 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 1.6907 -3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 1.5729 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 2.1932 -5.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 2.3386 -6.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 2.8865 -7.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 3.2750 -7.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 3.8098 -9.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 3.1193 -6.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 3.4883 -7.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 2.5839 -5.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 0.3923 -1.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -0.3826 -0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1005 -1.7656 -0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7046 -2.4549 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -3.0564 -2.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -2.0365 -3.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 -2.5746 -4.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1374 -1.4204 -5.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0398 -0.7249 -4.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 -3.4092 -5.5907 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3791 -4.0032 -6.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 -4.5161 -4.8045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9969 -5.2198 -5.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -3.9509 -3.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4231 -5.0596 -2.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 -2.5956 0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9272 -3.7844 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 -4.9764 0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2606 -5.2661 1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 -5.8522 2.4835 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1054 -7.2640 1.9757 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5118 -7.5360 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -7.4258 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4475 -8.4840 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -6.1282 -0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6136 -6.3175 -1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -1.7648 1.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7683 -2.5167 2.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -1.7915 4.0108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1645 -1.2142 4.8577 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6769 -0.3599 5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -0.8894 7.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -0.0973 8.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 1.2241 8.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 2.0468 9.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 1.7530 6.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 3.0508 6.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 0.9750 5.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -0.5356 1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 0.3039 0.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4562 1.6493 1.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4146 2.3346 1.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 3.4686 2.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0680 2.9977 3.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 4.0378 4.3292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5966 3.3728 5.4064 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2802 4.3492 6.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 5.0199 4.9587 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3734 6.1502 5.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 5.5520 3.8817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2348 6.3784 4.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 4.4157 3.0979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6373 4.9955 2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 2.2738 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 0.9902 -3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 2.0126 -6.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 2.9889 -8.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 3.8664 -9.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 3.8467 -8.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 2.4795 -4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -0.5295 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -1.6314 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 -3.6614 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 -3.1873 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 -1.7879 -6.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3909 -0.7031 -5.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 -0.0058 -5.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 -2.7758 -6.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -4.6536 -7.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -5.2652 -4.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 -5.7036 -5.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 -3.3633 -3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 -5.5299 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 -2.8589 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -4.8272 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 -5.9066 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 -5.2051 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -8.0215 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -7.4502 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 -7.6939 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2851 -8.5313 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -5.8917 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 -7.2149 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 -1.5792 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -2.5061 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 -1.0194 3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 -0.6237 4.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -2.0348 5.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 -1.9251 7.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -0.5276 9.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 1.5344 9.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 3.3778 7.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 1.4023 4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 0.4845 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 2.2857 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 1.4826 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 3.9891 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 4.5865 3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 2.7140 4.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 2.7546 6.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 3.8525 6.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 4.5294 5.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 5.7899 6.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 6.2150 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 6.9416 5.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 3.8655 3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 5.6513 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
51 39 1 0 0 0 0
14 13 1 0 0 0 0
15 16 1 0 0 0 0
28 29 1 0 0 0 0
18 17 1 0 0 0 0
53 54 1 0 0 0 0
5 12 2 0 0 0 0
12 10 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
5 4 1 0 0 0 0
45 46 2 0 0 0 0
22 23 1 0 0 0 0
46 48 1 0 0 0 0
4 3 2 0 0 0 0
48 50 2 0 0 0 0
50 43 1 0 0 0 0
24 25 1 0 0 0 0
43 42 1 0 0 0 0
3 2 1 0 0 0 0
42 41 1 0 0 0 0
41 40 1 0 0 0 0
26 27 1 0 0 0 0
48 49 1 0 0 0 0
2 13 1 0 0 0 0
46 47 1 0 0 0 0
2 1 2 0 0 0 0
10 11 1 0 0 0 0
20 21 1 0 0 0 0
8 9 1 0 0 0 0
17 26 1 0 0 0 0
26 24 1 0 0 0 0
10 8 2 0 0 0 0
30 37 1 0 0 0 0
37 35 1 0 0 0 0
35 33 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
24 22 1 0 0 0 0
8 7 1 0 0 0 0
22 19 1 0 0 0 0
7 6 2 0 0 0 0
19 18 1 0 0 0 0
6 5 1 0 0 0 0
39 28 1 0 0 0 0
28 15 1 0 0 0 0
15 14 1 0 0 0 0
14 52 1 0 0 0 0
55 64 1 0 0 0 0
64 62 1 0 0 0 0
62 60 1 0 0 0 0
60 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
52 51 1 0 0 0 0
58 59 1 0 0 0 0
19 20 1 0 0 0 0
17 16 1 0 0 0 0
52 53 1 0 0 0 0
39 40 1 0 0 0 0
30 29 1 0 0 0 0
57 58 1 0 0 0 0
55 54 1 0 0 0 0
23 81 1 0 0 0 0
17 75 1 1 0 0 0
22 80 1 6 0 0 0
24 82 1 1 0 0 0
25 83 1 0 0 0 0
26 84 1 6 0 0 0
27 85 1 0 0 0 0
20 77 1 0 0 0 0
20 78 1 0 0 0 0
19 76 1 1 0 0 0
21 79 1 0 0 0 0
7 69 1 0 0 0 0
6 68 1 0 0 0 0
12 72 1 0 0 0 0
4 67 1 0 0 0 0
3 66 1 0 0 0 0
11 71 1 0 0 0 0
9 70 1 0 0 0 0
39 96 1 6 0 0 0
14 73 1 1 0 0 0
15 74 1 6 0 0 0
28 86 1 1 0 0 0
53107 1 0 0 0 0
53108 1 0 0 0 0
52106 1 6 0 0 0
44101 1 0 0 0 0
45102 1 0 0 0 0
50105 1 0 0 0 0
42 99 1 0 0 0 0
42100 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
49104 1 0 0 0 0
47103 1 0 0 0 0
34 91 1 0 0 0 0
30 87 1 6 0 0 0
33 90 1 1 0 0 0
35 92 1 1 0 0 0
36 93 1 0 0 0 0
37 94 1 6 0 0 0
38 95 1 0 0 0 0
32 88 1 0 0 0 0
32 89 1 0 0 0 0
61115 1 0 0 0 0
55109 1 6 0 0 0
60114 1 1 0 0 0
62116 1 6 0 0 0
63117 1 0 0 0 0
64118 1 1 0 0 0
65119 1 0 0 0 0
58111 1 0 0 0 0
58112 1 0 0 0 0
57110 1 6 0 0 0
59113 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039478
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C40H54O25/c41-11-22-27(50)29(52)32(55)37(60-22)59-14-24-34(63-25(48)6-3-15-1-4-17(43)19(45)9-15)35(64-39-33(56)30(53)28(51)23(12-42)61-39)36(65-38-31(54)26(49)21(47)13-58-38)40(62-24)57-8-7-16-2-5-18(44)20(46)10-16/h1-6,9-10,21-24,26-47,49-56H,7-8,11-14H2/b6-3+/t21-,22-,23+,24+,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36+,37-,38-,39-,40+/m0/s1
> <INCHI_KEY>
UMOXPJPZSZQMQB-HYRPFKQLSA-N
> <FORMULA>
C40H54O25
> <MOLECULAR_WEIGHT>
934.847
> <EXACT_MASS>
934.295417239
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
91.86677032539644
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
-0.69
> <JCHEM_LOGP>
-3.138820955666665
> <ALOGPS_LOGS>
-1.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.642652795916108
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.01004237659865
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216380298367
> <JCHEM_POLAR_SURFACE_AREA>
403.5900000000001
> <JCHEM_REFRACTIVITY>
208.81090000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.34e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039478 (chionoside D)
RDKit 3D
119124 0 0 0 0 0 0 0 0999 V2000
-2.5116 1.1586 -1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 1.0511 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 1.6907 -3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 1.5729 -4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 2.1932 -5.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 2.3386 -6.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 2.8865 -7.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 3.2750 -7.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 3.8098 -9.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 3.1193 -6.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 3.4883 -7.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6564 2.5839 -5.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 0.3923 -1.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5296 -0.3826 -0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1005 -1.7656 -0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7046 -2.4549 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0710 -3.0564 -2.7633 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6411 -2.0365 -3.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 -2.5746 -4.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1374 -1.4204 -5.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 -0.7249 -4.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 -3.4092 -5.5907 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3791 -4.0032 -6.6303 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1026 -4.5161 -4.8045 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9969 -5.2198 -5.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -3.9509 -3.6072 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4231 -5.0596 -2.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 -2.5956 0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9272 -3.7844 0.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 -4.9764 0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2606 -5.2661 1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 -5.8522 2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 -7.2640 1.9757 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5118 -7.5360 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -7.4258 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4475 -8.4840 -0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -6.1282 -0.2603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6136 -6.3175 -1.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -1.7648 1.6785 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7683 -2.5167 2.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 -1.7915 4.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 -1.2142 4.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 -0.3599 5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8290 -0.8894 7.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 -0.0973 8.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6672 1.2241 8.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 2.0468 9.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 1.7530 6.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8671 3.0508 6.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 0.9750 5.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -0.5356 1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 0.3039 0.6830 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4562 1.6493 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4146 2.3346 1.9605 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 3.4686 2.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0680 2.9977 3.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 4.0378 4.3292 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5966 3.3728 5.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 4.3492 6.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 5.0199 4.9587 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3734 6.1502 5.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 5.5520 3.8817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2348 6.3784 4.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8683 4.4157 3.0979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6373 4.9955 2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 2.2738 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 0.9902 -3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 2.0126 -6.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 2.9889 -8.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 3.8664 -9.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 3.8467 -8.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 2.4795 -4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 -0.5295 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -1.6314 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 -3.6614 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 -3.1873 -4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7140 -1.7879 -6.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3909 -0.7031 -5.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4271 -0.0058 -5.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1568 -2.7758 -6.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7830 -4.6536 -7.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -5.2652 -4.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 -5.7036 -5.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7228 -3.3633 -3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6775 -5.5299 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8729 -2.8589 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -4.8272 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 -5.9066 3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6725 -5.2051 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -8.0215 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7465 -7.4502 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 -7.6939 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2851 -8.5313 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0260 -5.8917 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 -7.2149 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 -1.5792 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -2.5061 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0082 -1.0194 3.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5268 -0.6237 4.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4505 -2.0348 5.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 -1.9251 7.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -0.5276 9.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 1.5344 9.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 3.3778 7.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9300 1.4023 4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 0.4845 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 2.2857 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 1.4826 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 3.9891 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 4.5865 3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 2.7140 4.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 2.7546 6.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 3.8525 6.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 4.5294 5.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 5.7899 6.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3279 6.2150 3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7530 6.9416 5.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 3.8655 3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 5.6513 2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
51 39 1 0
14 13 1 0
15 16 1 0
28 29 1 0
18 17 1 0
53 54 1 0
5 12 2 0
12 10 1 0
43 44 2 0
44 45 1 0
5 4 1 0
45 46 2 0
22 23 1 0
46 48 1 0
4 3 2 0
48 50 2 0
50 43 1 0
24 25 1 0
43 42 1 0
3 2 1 0
42 41 1 0
41 40 1 0
26 27 1 0
48 49 1 0
2 13 1 0
46 47 1 0
2 1 2 0
10 11 1 0
20 21 1 0
8 9 1 0
17 26 1 0
26 24 1 0
10 8 2 0
30 37 1 0
37 35 1 0
35 33 1 0
33 32 1 0
32 31 1 0
31 30 1 0
33 34 1 0
35 36 1 0
37 38 1 0
24 22 1 0
8 7 1 0
22 19 1 0
7 6 2 0
19 18 1 0
6 5 1 0
39 28 1 0
28 15 1 0
15 14 1 0
14 52 1 0
55 64 1 0
64 62 1 0
62 60 1 0
60 57 1 0
57 56 1 0
56 55 1 0
60 61 1 0
62 63 1 0
64 65 1 0
52 51 1 0
58 59 1 0
19 20 1 0
17 16 1 0
52 53 1 0
39 40 1 0
30 29 1 0
57 58 1 0
55 54 1 0
23 81 1 0
17 75 1 1
22 80 1 6
24 82 1 1
25 83 1 0
26 84 1 6
27 85 1 0
20 77 1 0
20 78 1 0
19 76 1 1
21 79 1 0
7 69 1 0
6 68 1 0
12 72 1 0
4 67 1 0
3 66 1 0
11 71 1 0
9 70 1 0
39 96 1 6
14 73 1 1
15 74 1 6
28 86 1 1
53107 1 0
53108 1 0
52106 1 6
44101 1 0
45102 1 0
50105 1 0
42 99 1 0
42100 1 0
41 97 1 0
41 98 1 0
49104 1 0
47103 1 0
34 91 1 0
30 87 1 6
33 90 1 1
35 92 1 1
36 93 1 0
37 94 1 6
38 95 1 0
32 88 1 0
32 89 1 0
61115 1 0
55109 1 6
60114 1 1
62116 1 6
63117 1 0
64118 1 1
65119 1 0
58111 1 0
58112 1 0
57110 1 6
59113 1 0
M END
PDB for NP0039478 (chionoside D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 O UNK 0 -2.512 1.159 -1.617 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.427 1.051 -2.170 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.141 1.691 -3.470 0.00 0.00 C+0 HETATM 4 C UNK 0 0.030 1.573 -4.115 0.00 0.00 C+0 HETATM 5 C UNK 0 0.335 2.193 -5.411 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.627 2.339 -6.425 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.285 2.886 -7.668 0.00 0.00 C+0 HETATM 8 C UNK 0 1.027 3.275 -7.898 0.00 0.00 C+0 HETATM 9 O UNK 0 1.426 3.810 -9.091 0.00 0.00 O+0 HETATM 10 C UNK 0 1.989 3.119 -6.905 0.00 0.00 C+0 HETATM 11 O UNK 0 3.282 3.488 -7.143 0.00 0.00 O+0 HETATM 12 C UNK 0 1.656 2.584 -5.668 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.350 0.392 -1.691 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.530 -0.383 -0.488 0.00 0.00 C+0 HETATM 15 C UNK 0 0.101 -1.766 -0.739 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.705 -2.455 -1.720 0.00 0.00 O+0 HETATM 17 C UNK 0 0.071 -3.056 -2.763 0.00 0.00 C+0 HETATM 18 O UNK 0 0.641 -2.037 -3.587 0.00 0.00 O+0 HETATM 19 C UNK 0 1.464 -2.575 -4.639 0.00 0.00 C+0 HETATM 20 C UNK 0 2.137 -1.420 -5.394 0.00 0.00 C+0 HETATM 21 O UNK 0 3.040 -0.725 -4.530 0.00 0.00 O+0 HETATM 22 C UNK 0 0.598 -3.409 -5.591 0.00 0.00 C+0 HETATM 23 O UNK 0 1.379 -4.003 -6.630 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.103 -4.516 -4.805 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.997 -5.220 -5.684 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.866 -3.951 -3.607 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.423 -5.060 -2.880 0.00 0.00 O+0 HETATM 28 C UNK 0 0.150 -2.596 0.558 0.00 0.00 C+0 HETATM 29 O UNK 0 0.927 -3.784 0.310 0.00 0.00 O+0 HETATM 30 C UNK 0 0.138 -4.976 0.376 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.261 -5.266 1.720 0.00 0.00 O+0 HETATM 32 C UNK 0 0.787 -5.852 2.483 0.00 0.00 C+0 HETATM 33 C UNK 0 1.105 -7.264 1.976 0.00 0.00 C+0 HETATM 34 O UNK 0 2.512 -7.536 2.092 0.00 0.00 O+0 HETATM 35 C UNK 0 0.699 -7.426 0.504 0.00 0.00 C+0 HETATM 36 O UNK 0 1.448 -8.484 -0.119 0.00 0.00 O+0 HETATM 37 C UNK 0 0.955 -6.128 -0.260 0.00 0.00 C+0 HETATM 38 O UNK 0 0.614 -6.317 -1.653 0.00 0.00 O+0 HETATM 39 C UNK 0 0.810 -1.765 1.679 0.00 0.00 C+0 HETATM 40 O UNK 0 0.768 -2.517 2.900 0.00 0.00 O+0 HETATM 41 C UNK 0 1.301 -1.792 4.011 0.00 0.00 C+0 HETATM 42 C UNK 0 0.165 -1.214 4.858 0.00 0.00 C+0 HETATM 43 C UNK 0 0.677 -0.360 5.989 0.00 0.00 C+0 HETATM 44 C UNK 0 0.829 -0.889 7.281 0.00 0.00 C+0 HETATM 45 C UNK 0 1.323 -0.097 8.322 0.00 0.00 C+0 HETATM 46 C UNK 0 1.667 1.224 8.065 0.00 0.00 C+0 HETATM 47 O UNK 0 2.158 2.047 9.040 0.00 0.00 O+0 HETATM 48 C UNK 0 1.521 1.753 6.785 0.00 0.00 C+0 HETATM 49 O UNK 0 1.867 3.051 6.541 0.00 0.00 O+0 HETATM 50 C UNK 0 1.032 0.975 5.747 0.00 0.00 C+0 HETATM 51 O UNK 0 0.114 -0.536 1.843 0.00 0.00 O+0 HETATM 52 C UNK 0 0.185 0.304 0.683 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.456 1.649 1.051 0.00 0.00 C+0 HETATM 54 O UNK 0 0.415 2.335 1.960 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.222 3.469 2.558 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.068 2.998 3.609 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.728 4.038 4.329 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.597 3.373 5.406 0.00 0.00 C+0 HETATM 59 O UNK 0 -3.280 4.349 6.191 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.726 5.020 4.959 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.373 6.150 5.562 0.00 0.00 O+0 HETATM 62 C UNK 0 0.217 5.552 3.882 0.00 0.00 C+0 HETATM 63 O UNK 0 1.235 6.378 4.473 0.00 0.00 O+0 HETATM 64 C UNK 0 0.868 4.416 3.098 0.00 0.00 C+0 HETATM 65 O UNK 0 1.637 4.995 2.028 0.00 0.00 O+0 HETATM 66 H UNK 0 -1.966 2.274 -3.864 0.00 0.00 H+0 HETATM 67 H UNK 0 0.842 0.990 -3.680 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.653 2.013 -6.265 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.049 2.989 -8.431 0.00 0.00 H+0 HETATM 70 H UNK 0 0.648 3.866 -9.673 0.00 0.00 H+0 HETATM 71 H UNK 0 3.271 3.847 -8.053 0.00 0.00 H+0 HETATM 72 H UNK 0 2.428 2.479 -4.910 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.593 -0.530 -0.259 0.00 0.00 H+0 HETATM 74 H UNK 0 1.118 -1.631 -1.131 0.00 0.00 H+0 HETATM 75 H UNK 0 0.866 -3.661 -2.312 0.00 0.00 H+0 HETATM 76 H UNK 0 2.254 -3.187 -4.185 0.00 0.00 H+0 HETATM 77 H UNK 0 2.714 -1.788 -6.248 0.00 0.00 H+0 HETATM 78 H UNK 0 1.391 -0.703 -5.747 0.00 0.00 H+0 HETATM 79 H UNK 0 3.427 -0.006 -5.060 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.157 -2.776 -6.074 0.00 0.00 H+0 HETATM 81 H UNK 0 0.783 -4.654 -7.056 0.00 0.00 H+0 HETATM 82 H UNK 0 0.628 -5.265 -4.474 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.611 -5.704 -5.094 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.723 -3.363 -3.959 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.678 -5.530 -2.444 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.873 -2.859 0.861 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.778 -4.827 -0.207 0.00 0.00 H+0 HETATM 88 H UNK 0 0.456 -5.907 3.526 0.00 0.00 H+0 HETATM 89 H UNK 0 1.673 -5.205 2.473 0.00 0.00 H+0 HETATM 90 H UNK 0 0.586 -8.021 2.573 0.00 0.00 H+0 HETATM 91 H UNK 0 2.747 -7.450 3.035 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.361 -7.694 0.422 0.00 0.00 H+0 HETATM 93 H UNK 0 2.285 -8.531 0.392 0.00 0.00 H+0 HETATM 94 H UNK 0 2.026 -5.892 -0.257 0.00 0.00 H+0 HETATM 95 H UNK 0 0.963 -7.215 -1.855 0.00 0.00 H+0 HETATM 96 H UNK 0 1.866 -1.579 1.440 0.00 0.00 H+0 HETATM 97 H UNK 0 1.873 -2.506 4.614 0.00 0.00 H+0 HETATM 98 H UNK 0 2.008 -1.019 3.683 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.527 -0.624 4.245 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.451 -2.035 5.249 0.00 0.00 H+0 HETATM 101 H UNK 0 0.562 -1.925 7.480 0.00 0.00 H+0 HETATM 102 H UNK 0 1.431 -0.528 9.312 0.00 0.00 H+0 HETATM 103 H UNK 0 2.217 1.534 9.865 0.00 0.00 H+0 HETATM 104 H UNK 0 2.215 3.378 7.394 0.00 0.00 H+0 HETATM 105 H UNK 0 0.930 1.402 4.752 0.00 0.00 H+0 HETATM 106 H UNK 0 1.241 0.485 0.441 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.579 2.286 0.170 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.431 1.483 1.525 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.821 3.989 1.798 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.395 4.587 3.651 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.336 2.714 4.938 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.983 2.755 6.071 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.864 3.853 6.794 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.143 4.529 5.745 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.149 5.790 6.048 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.328 6.215 3.197 0.00 0.00 H+0 HETATM 117 H UNK 0 0.753 6.942 5.113 0.00 0.00 H+0 HETATM 118 H UNK 0 1.575 3.865 3.730 0.00 0.00 H+0 HETATM 119 H UNK 0 2.213 5.651 2.470 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 13 1 CONECT 3 4 2 66 CONECT 4 5 3 67 CONECT 5 12 4 6 CONECT 6 7 5 68 CONECT 7 8 6 69 CONECT 8 9 10 7 CONECT 9 8 70 CONECT 10 12 11 8 CONECT 11 10 71 CONECT 12 5 10 72 CONECT 13 14 2 CONECT 14 13 15 52 73 CONECT 15 16 28 14 74 CONECT 16 15 17 CONECT 17 18 26 16 75 CONECT 18 17 19 CONECT 19 22 18 20 76 CONECT 20 21 19 77 78 CONECT 21 20 79 CONECT 22 23 24 19 80 CONECT 23 22 81 CONECT 24 25 26 22 82 CONECT 25 24 83 CONECT 26 27 17 24 84 CONECT 27 26 85 CONECT 28 29 39 15 86 CONECT 29 28 30 CONECT 30 37 31 29 87 CONECT 31 32 30 CONECT 32 33 31 88 89 CONECT 33 35 32 34 90 CONECT 34 33 91 CONECT 35 37 33 36 92 CONECT 36 35 93 CONECT 37 30 35 38 94 CONECT 38 37 95 CONECT 39 51 28 40 96 CONECT 40 41 39 CONECT 41 42 40 97 98 CONECT 42 43 41 99 100 CONECT 43 44 50 42 CONECT 44 43 45 101 CONECT 45 44 46 102 CONECT 46 45 48 47 CONECT 47 46 103 CONECT 48 46 50 49 CONECT 49 48 104 CONECT 50 48 43 105 CONECT 51 39 52 CONECT 52 14 51 53 106 CONECT 53 54 52 107 108 CONECT 54 53 55 CONECT 55 64 56 54 109 CONECT 56 57 55 CONECT 57 60 56 58 110 CONECT 58 59 57 111 112 CONECT 59 58 113 CONECT 60 62 57 61 114 CONECT 61 60 115 CONECT 62 64 60 63 116 CONECT 63 62 117 CONECT 64 55 62 65 118 CONECT 65 64 119 CONECT 66 3 CONECT 67 4 CONECT 68 6 CONECT 69 7 CONECT 70 9 CONECT 71 11 CONECT 72 12 CONECT 73 14 CONECT 74 15 CONECT 75 17 CONECT 76 19 CONECT 77 20 CONECT 78 20 CONECT 79 21 CONECT 80 22 CONECT 81 23 CONECT 82 24 CONECT 83 25 CONECT 84 26 CONECT 85 27 CONECT 86 28 CONECT 87 30 CONECT 88 32 CONECT 89 32 CONECT 90 33 CONECT 91 34 CONECT 92 35 CONECT 93 36 CONECT 94 37 CONECT 95 38 CONECT 96 39 CONECT 97 41 CONECT 98 41 CONECT 99 42 CONECT 100 42 CONECT 101 44 CONECT 102 45 CONECT 103 47 CONECT 104 49 CONECT 105 50 CONECT 106 52 CONECT 107 53 CONECT 108 53 CONECT 109 55 CONECT 110 57 CONECT 111 58 CONECT 112 58 CONECT 113 59 CONECT 114 60 CONECT 115 61 CONECT 116 62 CONECT 117 63 CONECT 118 64 CONECT 119 65 MASTER 0 0 0 0 0 0 0 0 119 0 248 0 END SMILES for NP0039478 (chionoside D)[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0039478 (chionoside D)InChI=1S/C40H54O25/c41-11-22-27(50)29(52)32(55)37(60-22)59-14-24-34(63-25(48)6-3-15-1-4-17(43)19(45)9-15)35(64-39-33(56)30(53)28(51)23(12-42)61-39)36(65-38-31(54)26(49)21(47)13-58-38)40(62-24)57-8-7-16-2-5-18(44)20(46)10-16/h1-6,9-10,21-24,26-47,49-56H,7-8,11-14H2/b6-3+/t21-,22-,23+,24+,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36+,37-,38-,39-,40+/m0/s1 3D Structure for NP0039478 (chionoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H54O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 934.8470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 934.29542 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]1([H])O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H54O25/c41-11-22-27(50)29(52)32(55)37(60-22)59-14-24-34(63-25(48)6-3-15-1-4-17(43)19(45)9-15)35(64-39-33(56)30(53)28(51)23(12-42)61-39)36(65-38-31(54)26(49)21(47)13-58-38)40(62-24)57-8-7-16-2-5-18(44)20(46)10-16/h1-6,9-10,21-24,26-47,49-56H,7-8,11-14H2/b6-3+/t21-,22-,23+,24+,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36+,37-,38-,39-,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UMOXPJPZSZQMQB-HYRPFKQLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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