Showing NP-Card for tomoroside B (NP0042907)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:27:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:18:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042907 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tomoroside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | tomoroside B is found in Helichrysum zivojinii. tomoroside B was first documented in 2014 (Aljancic, I.S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0042907 (tomoroside B)
Mrv1652306212102273D
107112 0 0 0 0 999 V2000
2.8150 2.1920 -5.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 2.1289 -3.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 3.3369 -3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 4.5069 -3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 5.7730 -2.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 5.8314 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 7.0624 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9999 8.2397 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 9.4165 -1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 8.2087 -3.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 6.9758 -3.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7915 0.8084 -3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 0.4120 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5806 1.2733 -1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3413 0.9479 -0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4970 0.8307 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 0.4406 1.6817 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2223 0.1438 2.7987 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4441 -1.0067 2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2013 1.5631 2.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9887 1.2058 3.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1304 1.8501 0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9439 2.9914 1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 2.1006 -0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2672 2.2331 -1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -0.8377 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -1.6661 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -2.8666 -1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -1.3035 -3.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -2.1907 -3.6861 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9221 -1.8664 -3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -0.9947 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 -0.3685 -4.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -0.7095 -3.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 -1.2701 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 -0.9417 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 -1.2027 -2.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2200 0.0301 -2.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 -0.1085 -3.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7219 1.2708 -4.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7574 2.2647 -2.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5785 -0.6184 -2.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7403 -0.8610 -3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1742 -1.9278 -1.8805 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2207 -2.3407 -0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8568 -1.7853 -1.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5166 -3.0909 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -2.0968 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 -2.6174 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -3.1188 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -2.4343 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 -2.8970 2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -2.7435 3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -3.1773 3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -3.0255 4.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -2.4412 5.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -2.2978 6.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 -2.0191 5.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 -2.1775 4.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2973 -2.4160 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 -3.3094 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -0.0658 -3.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0540 0.2678 -4.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 3.2363 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 4.5634 -4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3158 4.9275 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6239 7.1018 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 10.1482 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 9.1227 -3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 6.9643 -4.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 0.0156 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 -0.4898 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 -0.0723 3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 0.9824 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 -1.1083 3.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 2.4759 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6839 1.8932 3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8323 1.0180 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4190 3.2069 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8082 3.0575 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7350 2.3820 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 -1.1818 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -2.9592 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 -3.2484 -3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 -2.1346 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 -0.2203 -4.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -0.0167 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5530 -1.9317 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2327 -0.8021 -4.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9261 1.5613 -4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6729 1.2863 -4.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 2.1354 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8521 0.1176 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3717 -1.3057 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0994 -2.7288 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8265 -3.0715 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9948 -1.1427 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -3.0275 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -1.9134 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 -3.3944 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -3.6478 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -3.3712 4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 -1.9549 7.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 -1.5669 6.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -1.8453 4.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 -3.2471 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 0.9991 -5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0 0 0 0
34 32 2 0 0 0 0
16 15 1 0 0 0 0
12 13 1 0 0 0 0
32 31 1 0 0 0 0
13 26 2 0 0 0 0
20 21 1 0 0 0 0
26 27 1 0 0 0 0
31 60 2 0 0 0 0
27 29 2 0 0 0 0
60 48 1 0 0 0 0
29 62 1 0 0 0 0
62 12 2 0 0 0 0
22 23 1 0 0 0 0
62 63 1 0 0 0 0
60 61 1 0 0 0 0
27 28 1 0 0 0 0
24 25 1 0 0 0 0
12 2 1 0 0 0 0
32 33 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
48 49 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
49 51 1 0 0 0 0
6 7 1 0 0 0 0
18 19 1 0 0 0 0
7 8 2 0 0 0 0
51 52 2 0 0 0 0
8 10 1 0 0 0 0
15 24 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
52 53 1 0 0 0 0
8 9 1 0 0 0 0
29 30 1 0 0 0 0
15 14 1 0 0 0 0
2 1 2 0 0 0 0
53 54 2 0 0 0 0
49 50 2 0 0 0 0
13 14 1 0 0 0 0
24 22 1 0 0 0 0
35 36 1 0 0 0 0
54 55 1 0 0 0 0
22 20 1 0 0 0 0
55 56 2 0 0 0 0
48 35 2 0 0 0 0
56 58 1 0 0 0 0
20 17 1 0 0 0 0
58 59 2 0 0 0 0
59 53 1 0 0 0 0
35 34 1 0 0 0 0
56 57 1 0 0 0 0
37 46 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
42 39 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
17 16 1 0 0 0 0
40 41 1 0 0 0 0
37 36 1 0 0 0 0
17 18 1 0 0 0 0
39 40 1 0 0 0 0
15 71 1 6 0 0 0
20 76 1 1 0 0 0
21 77 1 0 0 0 0
22 78 1 6 0 0 0
23 79 1 0 0 0 0
24 80 1 1 0 0 0
25 81 1 0 0 0 0
18 73 1 0 0 0 0
18 74 1 0 0 0 0
17 72 1 6 0 0 0
19 75 1 0 0 0 0
34 87 1 0 0 0 0
61106 1 0 0 0 0
33 86 1 0 0 0 0
51 99 1 0 0 0 0
52100 1 0 0 0 0
54101 1 0 0 0 0
55102 1 0 0 0 0
58104 1 0 0 0 0
59105 1 0 0 0 0
57103 1 0 0 0 0
30 84 1 0 0 0 0
30 85 1 0 0 0 0
26 82 1 0 0 0 0
63107 1 0 0 0 0
28 83 1 0 0 0 0
3 64 1 0 0 0 0
4 65 1 0 0 0 0
6 66 1 0 0 0 0
7 67 1 0 0 0 0
10 69 1 0 0 0 0
11 70 1 0 0 0 0
9 68 1 0 0 0 0
37 88 1 6 0 0 0
42 93 1 1 0 0 0
43 94 1 0 0 0 0
44 95 1 6 0 0 0
45 96 1 0 0 0 0
46 97 1 1 0 0 0
47 98 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
39 89 1 6 0 0 0
41 92 1 0 0 0 0
M END
3D MOL for NP0042907 (tomoroside B)
RDKit 3D
107112 0 0 0 0 0 0 0 0999 V2000
2.8150 2.1920 -5.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 2.1289 -3.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 3.3369 -3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 4.5069 -3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 5.7730 -2.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 5.8314 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 7.0624 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9999 8.2397 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 9.4165 -1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 8.2087 -3.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 6.9758 -3.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7915 0.8084 -3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 0.4120 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5806 1.2733 -1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3413 0.9479 -0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4970 0.8307 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 0.4406 1.6817 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2223 0.1438 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 -1.0067 2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2013 1.5631 2.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9887 1.2058 3.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1304 1.8501 0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9439 2.9914 1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 2.1006 -0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2672 2.2331 -1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -0.8377 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -1.6661 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -2.8666 -1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -1.3035 -3.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -2.1907 -3.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 -1.8664 -3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -0.9947 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 -0.3685 -4.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -0.7095 -3.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 -1.2701 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 -0.9417 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 -1.2027 -2.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2200 0.0301 -2.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 -0.1085 -3.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7219 1.2708 -4.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7574 2.2647 -2.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5785 -0.6184 -2.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7403 -0.8610 -3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1742 -1.9278 -1.8805 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2207 -2.3407 -0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8568 -1.7853 -1.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5166 -3.0909 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -2.0968 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 -2.6174 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -3.1188 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -2.4343 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 -2.8970 2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -2.7435 3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -3.1773 3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -3.0255 4.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -2.4412 5.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -2.2978 6.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 -2.0191 5.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 -2.1775 4.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2973 -2.4160 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 -3.3094 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -0.0658 -3.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0540 0.2678 -4.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 3.2363 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 4.5634 -4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3158 4.9275 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6239 7.1018 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 10.1482 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 9.1227 -3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 6.9643 -4.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 0.0156 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 -0.4898 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 -0.0723 3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 0.9824 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 -1.1083 3.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 2.4759 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6839 1.8932 3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8323 1.0180 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4190 3.2069 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8082 3.0575 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7350 2.3820 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 -1.1818 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -2.9592 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 -3.2484 -3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 -2.1346 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 -0.2203 -4.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -0.0167 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5530 -1.9317 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2327 -0.8021 -4.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9261 1.5613 -4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8521 0.1176 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3717 -1.3057 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6230 -3.0275 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -1.9134 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 -3.3944 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -3.6478 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -3.3712 4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 -1.9549 7.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 -1.5669 6.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -1.8453 4.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 -3.2471 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 0.9991 -5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0
34 32 2 0
16 15 1 0
12 13 1 0
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31 60 2 0
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60 48 1 0
29 62 1 0
62 12 2 0
22 23 1 0
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24 25 1 0
12 2 1 0
32 33 1 0
2 3 1 0
3 4 2 0
48 49 1 0
4 5 1 0
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6 7 1 0
18 19 1 0
7 8 2 0
51 52 2 0
8 10 1 0
15 24 1 0
10 11 2 0
11 5 1 0
52 53 1 0
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29 30 1 0
15 14 1 0
2 1 2 0
53 54 2 0
49 50 2 0
13 14 1 0
24 22 1 0
35 36 1 0
54 55 1 0
22 20 1 0
55 56 2 0
48 35 2 0
56 58 1 0
20 17 1 0
58 59 2 0
59 53 1 0
35 34 1 0
56 57 1 0
37 46 1 0
46 44 1 0
44 42 1 0
42 39 1 0
39 38 1 0
38 37 1 0
42 43 1 0
44 45 1 0
46 47 1 0
17 16 1 0
40 41 1 0
37 36 1 0
17 18 1 0
39 40 1 0
15 71 1 6
20 76 1 1
21 77 1 0
22 78 1 6
23 79 1 0
24 80 1 1
25 81 1 0
18 73 1 0
18 74 1 0
17 72 1 6
19 75 1 0
34 87 1 0
61106 1 0
33 86 1 0
51 99 1 0
52100 1 0
54101 1 0
55102 1 0
58104 1 0
59105 1 0
57103 1 0
30 84 1 0
30 85 1 0
26 82 1 0
63107 1 0
28 83 1 0
3 64 1 0
4 65 1 0
6 66 1 0
7 67 1 0
10 69 1 0
11 70 1 0
9 68 1 0
37 88 1 6
42 93 1 1
43 94 1 0
44 95 1 6
45 96 1 0
46 97 1 1
47 98 1 0
40 90 1 0
40 91 1 0
39 89 1 6
41 92 1 0
M END
3D SDF for NP0042907 (tomoroside B)
Mrv1652306212102273D
107112 0 0 0 0 999 V2000
2.8150 2.1920 -5.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 2.1289 -3.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 3.3369 -3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 4.5069 -3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 5.7730 -2.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 5.8314 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 7.0624 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9999 8.2397 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 9.4165 -1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 8.2087 -3.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 6.9758 -3.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7915 0.8084 -3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 0.4120 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5806 1.2733 -1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3413 0.9479 -0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4970 0.8307 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 0.4406 1.6817 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2223 0.1438 2.7987 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4441 -1.0067 2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2013 1.5631 2.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9887 1.2058 3.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1304 1.8501 0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9439 2.9914 1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 2.1006 -0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2672 2.2331 -1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -0.8377 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -1.6661 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -2.8666 -1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -1.3035 -3.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -2.1907 -3.6861 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9221 -1.8664 -3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -0.9947 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 -0.3685 -4.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -0.7095 -3.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 -1.2701 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 -0.9417 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 -1.2027 -2.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2200 0.0301 -2.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 -0.1085 -3.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7219 1.2708 -4.0203 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7574 2.2647 -2.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5785 -0.6184 -2.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7403 -0.8610 -3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1742 -1.9278 -1.8805 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2207 -2.3407 -0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8568 -1.7853 -1.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5166 -3.0909 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -2.0968 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 -2.6174 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -3.1188 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -2.4343 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 -2.8970 2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -2.7435 3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -3.1773 3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -3.0255 4.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -2.4412 5.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -2.2978 6.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 -2.0191 5.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 -2.1775 4.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2973 -2.4160 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 -3.3094 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -0.0658 -3.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0540 0.2678 -4.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 3.2363 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 4.5634 -4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3158 4.9275 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6239 7.1018 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 10.1482 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 9.1227 -3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 6.9643 -4.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 0.0156 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 -0.4898 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 -0.0723 3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 0.9824 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 -1.1083 3.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 2.4759 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6839 1.8932 3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8323 1.0180 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4190 3.2069 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8082 3.0575 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7350 2.3820 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 -1.1818 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -2.9592 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 -3.2484 -3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 -2.1346 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 -0.2203 -4.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -0.0167 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5530 -1.9317 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2327 -0.8021 -4.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9261 1.5613 -4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6729 1.2863 -4.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 2.1354 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8521 0.1176 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3717 -1.3057 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0994 -2.7288 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8265 -3.0715 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9948 -1.1427 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -3.0275 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -1.9134 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 -3.3944 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -3.6478 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -3.3712 4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 -1.9549 7.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 -1.5669 6.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -1.8453 4.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 -3.2471 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 0.9991 -5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0 0 0 0
34 32 2 0 0 0 0
16 15 1 0 0 0 0
12 13 1 0 0 0 0
32 31 1 0 0 0 0
13 26 2 0 0 0 0
20 21 1 0 0 0 0
26 27 1 0 0 0 0
31 60 2 0 0 0 0
27 29 2 0 0 0 0
60 48 1 0 0 0 0
29 62 1 0 0 0 0
62 12 2 0 0 0 0
22 23 1 0 0 0 0
62 63 1 0 0 0 0
60 61 1 0 0 0 0
27 28 1 0 0 0 0
24 25 1 0 0 0 0
12 2 1 0 0 0 0
32 33 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
48 49 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
49 51 1 0 0 0 0
6 7 1 0 0 0 0
18 19 1 0 0 0 0
7 8 2 0 0 0 0
51 52 2 0 0 0 0
8 10 1 0 0 0 0
15 24 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
52 53 1 0 0 0 0
8 9 1 0 0 0 0
29 30 1 0 0 0 0
15 14 1 0 0 0 0
2 1 2 0 0 0 0
53 54 2 0 0 0 0
49 50 2 0 0 0 0
13 14 1 0 0 0 0
24 22 1 0 0 0 0
35 36 1 0 0 0 0
54 55 1 0 0 0 0
22 20 1 0 0 0 0
55 56 2 0 0 0 0
48 35 2 0 0 0 0
56 58 1 0 0 0 0
20 17 1 0 0 0 0
58 59 2 0 0 0 0
59 53 1 0 0 0 0
35 34 1 0 0 0 0
56 57 1 0 0 0 0
37 46 1 0 0 0 0
46 44 1 0 0 0 0
44 42 1 0 0 0 0
42 39 1 0 0 0 0
39 38 1 0 0 0 0
38 37 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
17 16 1 0 0 0 0
40 41 1 0 0 0 0
37 36 1 0 0 0 0
17 18 1 0 0 0 0
39 40 1 0 0 0 0
15 71 1 6 0 0 0
20 76 1 1 0 0 0
21 77 1 0 0 0 0
22 78 1 6 0 0 0
23 79 1 0 0 0 0
24 80 1 1 0 0 0
25 81 1 0 0 0 0
18 73 1 0 0 0 0
18 74 1 0 0 0 0
17 72 1 6 0 0 0
19 75 1 0 0 0 0
34 87 1 0 0 0 0
61106 1 0 0 0 0
33 86 1 0 0 0 0
51 99 1 0 0 0 0
52100 1 0 0 0 0
54101 1 0 0 0 0
55102 1 0 0 0 0
58104 1 0 0 0 0
59105 1 0 0 0 0
57103 1 0 0 0 0
30 84 1 0 0 0 0
30 85 1 0 0 0 0
26 82 1 0 0 0 0
63107 1 0 0 0 0
28 83 1 0 0 0 0
3 64 1 0 0 0 0
4 65 1 0 0 0 0
6 66 1 0 0 0 0
7 67 1 0 0 0 0
10 69 1 0 0 0 0
11 70 1 0 0 0 0
9 68 1 0 0 0 0
37 88 1 6 0 0 0
42 93 1 1 0 0 0
43 94 1 0 0 0 0
44 95 1 6 0 0 0
45 96 1 0 0 0 0
46 97 1 1 0 0 0
47 98 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
39 89 1 6 0 0 0
41 92 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042907
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2O[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])([H])C2=C(O[H])C(C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C43H44O20/c44-16-30-36(54)38(56)40(58)42(62-30)60-28-14-26(50)22(34(52)32(28)24(48)11-5-18-1-7-20(46)8-2-18)13-23-27(51)15-29(61-43-41(59)39(57)37(55)31(17-45)63-43)33(35(23)53)25(49)12-6-19-3-9-21(47)10-4-19/h1-12,14-15,30-31,36-47,50-59H,13,16-17H2/b11-5+,12-6+/t30-,31-,36-,37-,38+,39+,40-,41-,42-,43-/m1/s1
> <INCHI_KEY>
WRCCGUUBNDFVJJ-YWBBEFJASA-N
> <FORMULA>
C43H44O20
> <MOLECULAR_WEIGHT>
880.805
> <EXACT_MASS>
880.242593817
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
88.89622201538165
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-1-[3-({2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}methyl)-2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
> <ALOGPS_LOGP>
1.74
> <JCHEM_LOGP>
2.2345400689999986
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
5.943856130942537
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.009291023029003
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540775426627386
> <JCHEM_POLAR_SURFACE_AREA>
354.28000000000003
> <JCHEM_REFRACTIVITY>
217.56920000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.93e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[3-({2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}methyl)-2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042907 (tomoroside B)
RDKit 3D
107112 0 0 0 0 0 0 0 0999 V2000
2.8150 2.1920 -5.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9431 2.1289 -3.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1254 3.3369 -3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 4.5069 -3.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6230 5.7730 -2.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 5.8314 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 7.0624 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9999 8.2397 -1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 9.4165 -1.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 8.2087 -3.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 6.9758 -3.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7915 0.8084 -3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5918 0.4120 -2.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5806 1.2733 -1.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3413 0.9479 -0.6385 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4970 0.8307 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2289 0.4406 1.6817 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2223 0.1438 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 -1.0067 2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2013 1.5631 2.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9887 1.2058 3.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1304 1.8501 0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9439 2.9914 1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 2.1006 -0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2672 2.2331 -1.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3563 -0.8377 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -1.6661 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -2.8666 -1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -1.3035 -3.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 -2.1907 -3.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 -1.8664 -3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -0.9947 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 -0.3685 -4.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 -0.7095 -3.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 -1.2701 -1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6189 -0.9417 -1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7796 -1.2027 -2.0607 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2200 0.0301 -2.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4188 -0.1085 -3.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7219 1.2708 -4.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7574 2.2647 -2.9938 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5785 -0.6184 -2.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7403 -0.8610 -3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1742 -1.9278 -1.8805 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2207 -2.3407 -0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8568 -1.7853 -1.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5166 -3.0909 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5317 -2.0968 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 -2.6174 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0080 -3.1188 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -2.4343 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1385 -2.8970 2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -2.7435 3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -3.1773 3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 -3.0255 4.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -2.4412 5.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -2.2978 6.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 -2.0191 5.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 -2.1775 4.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2973 -2.4160 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 -3.3094 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -0.0658 -3.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0540 0.2678 -4.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 3.2363 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 4.5634 -4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3158 4.9275 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6239 7.1018 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 10.1482 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3441 9.1227 -3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0218 6.9643 -4.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 0.0156 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 -0.4898 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7249 -0.0723 3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 0.9824 2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 -1.1083 3.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 2.4759 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6839 1.8932 3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8323 1.0180 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4190 3.2069 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8082 3.0575 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7350 2.3820 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 -1.1818 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 -2.9592 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 -3.2484 -3.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 -2.1346 -4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 -0.2203 -4.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -0.0167 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5530 -1.9317 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2327 -0.8021 -4.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9261 1.5613 -4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6729 1.2863 -4.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 2.1354 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8521 0.1176 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3717 -1.3057 -2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0994 -2.7288 -2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8265 -3.0715 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9948 -1.1427 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 -3.0275 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9852 -1.9134 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0723 -3.3944 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -3.6478 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -3.3712 4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 -1.9549 7.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 -1.5669 6.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -1.8453 4.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 -3.2471 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5221 0.9991 -5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0
34 32 2 0
16 15 1 0
12 13 1 0
32 31 1 0
13 26 2 0
20 21 1 0
26 27 1 0
31 60 2 0
27 29 2 0
60 48 1 0
29 62 1 0
62 12 2 0
22 23 1 0
62 63 1 0
60 61 1 0
27 28 1 0
24 25 1 0
12 2 1 0
32 33 1 0
2 3 1 0
3 4 2 0
48 49 1 0
4 5 1 0
5 6 2 0
49 51 1 0
6 7 1 0
18 19 1 0
7 8 2 0
51 52 2 0
8 10 1 0
15 24 1 0
10 11 2 0
11 5 1 0
52 53 1 0
8 9 1 0
29 30 1 0
15 14 1 0
2 1 2 0
53 54 2 0
49 50 2 0
13 14 1 0
24 22 1 0
35 36 1 0
54 55 1 0
22 20 1 0
55 56 2 0
48 35 2 0
56 58 1 0
20 17 1 0
58 59 2 0
59 53 1 0
35 34 1 0
56 57 1 0
37 46 1 0
46 44 1 0
44 42 1 0
42 39 1 0
39 38 1 0
38 37 1 0
42 43 1 0
44 45 1 0
46 47 1 0
17 16 1 0
40 41 1 0
37 36 1 0
17 18 1 0
39 40 1 0
15 71 1 6
20 76 1 1
21 77 1 0
22 78 1 6
23 79 1 0
24 80 1 1
25 81 1 0
18 73 1 0
18 74 1 0
17 72 1 6
19 75 1 0
34 87 1 0
61106 1 0
33 86 1 0
51 99 1 0
52100 1 0
54101 1 0
55102 1 0
58104 1 0
59105 1 0
57103 1 0
30 84 1 0
30 85 1 0
26 82 1 0
63107 1 0
28 83 1 0
3 64 1 0
4 65 1 0
6 66 1 0
7 67 1 0
10 69 1 0
11 70 1 0
9 68 1 0
37 88 1 6
42 93 1 1
43 94 1 0
44 95 1 6
45 96 1 0
46 97 1 1
47 98 1 0
40 90 1 0
40 91 1 0
39 89 1 6
41 92 1 0
M END
PDB for NP0042907 (tomoroside B)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 O UNK 0 2.815 2.192 -5.185 0.00 0.00 O+0 HETATM 2 C UNK 0 2.943 2.129 -3.964 0.00 0.00 C+0 HETATM 3 C UNK 0 3.125 3.337 -3.117 0.00 0.00 C+0 HETATM 4 C UNK 0 3.442 4.507 -3.693 0.00 0.00 C+0 HETATM 5 C UNK 0 3.623 5.773 -2.967 0.00 0.00 C+0 HETATM 6 C UNK 0 4.085 5.831 -1.645 0.00 0.00 C+0 HETATM 7 C UNK 0 4.269 7.062 -1.009 0.00 0.00 C+0 HETATM 8 C UNK 0 4.000 8.240 -1.694 0.00 0.00 C+0 HETATM 9 O UNK 0 4.193 9.416 -1.035 0.00 0.00 O+0 HETATM 10 C UNK 0 3.554 8.209 -3.010 0.00 0.00 C+0 HETATM 11 C UNK 0 3.372 6.976 -3.644 0.00 0.00 C+0 HETATM 12 C UNK 0 2.792 0.808 -3.305 0.00 0.00 C+0 HETATM 13 C UNK 0 3.592 0.412 -2.219 0.00 0.00 C+0 HETATM 14 O UNK 0 4.581 1.273 -1.814 0.00 0.00 O+0 HETATM 15 C UNK 0 5.341 0.948 -0.639 0.00 0.00 C+0 HETATM 16 O UNK 0 4.497 0.831 0.506 0.00 0.00 O+0 HETATM 17 C UNK 0 5.229 0.441 1.682 0.00 0.00 C+0 HETATM 18 C UNK 0 4.222 0.144 2.799 0.00 0.00 C+0 HETATM 19 O UNK 0 3.444 -1.007 2.443 0.00 0.00 O+0 HETATM 20 C UNK 0 6.201 1.563 2.060 0.00 0.00 C+0 HETATM 21 O UNK 0 6.989 1.206 3.196 0.00 0.00 O+0 HETATM 22 C UNK 0 7.130 1.850 0.874 0.00 0.00 C+0 HETATM 23 O UNK 0 7.944 2.991 1.187 0.00 0.00 O+0 HETATM 24 C UNK 0 6.339 2.101 -0.411 0.00 0.00 C+0 HETATM 25 O UNK 0 7.267 2.233 -1.498 0.00 0.00 O+0 HETATM 26 C UNK 0 3.356 -0.838 -1.636 0.00 0.00 C+0 HETATM 27 C UNK 0 2.338 -1.666 -2.115 0.00 0.00 C+0 HETATM 28 O UNK 0 2.107 -2.867 -1.495 0.00 0.00 O+0 HETATM 29 C UNK 0 1.542 -1.304 -3.207 0.00 0.00 C+0 HETATM 30 C UNK 0 0.410 -2.191 -3.686 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.922 -1.866 -3.033 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.836 -0.995 -3.650 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.579 -0.369 -4.838 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.081 -0.710 -3.087 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.438 -1.270 -1.863 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.619 -0.942 -1.253 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.780 -1.203 -2.061 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.220 0.030 -2.639 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.419 -0.109 -3.421 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.722 1.271 -4.020 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.757 2.265 -2.994 0.00 0.00 O+0 HETATM 42 C UNK 0 -8.579 -0.618 -2.556 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.740 -0.861 -3.356 0.00 0.00 O+0 HETATM 44 C UNK 0 -8.174 -1.928 -1.881 0.00 0.00 C+0 HETATM 45 O UNK 0 -9.221 -2.341 -0.985 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.857 -1.785 -1.123 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.517 -3.091 -0.629 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.532 -2.097 -1.190 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.904 -2.617 0.151 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.008 -3.119 0.346 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.903 -2.434 1.237 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.139 -2.897 2.473 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.157 -2.744 3.550 0.00 0.00 C+0 HETATM 54 C UNK 0 0.167 -3.177 3.394 0.00 0.00 C+0 HETATM 55 C UNK 0 1.087 -3.026 4.432 0.00 0.00 C+0 HETATM 56 C UNK 0 0.685 -2.441 5.626 0.00 0.00 C+0 HETATM 57 O UNK 0 1.619 -2.298 6.608 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.629 -2.019 5.807 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.551 -2.178 4.768 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.297 -2.416 -1.790 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.491 -3.309 -1.132 0.00 0.00 O+0 HETATM 62 C UNK 0 1.805 -0.066 -3.812 0.00 0.00 C+0 HETATM 63 O UNK 0 1.054 0.268 -4.918 0.00 0.00 O+0 HETATM 64 H UNK 0 2.965 3.236 -2.051 0.00 0.00 H+0 HETATM 65 H UNK 0 3.559 4.563 -4.774 0.00 0.00 H+0 HETATM 66 H UNK 0 4.316 4.928 -1.090 0.00 0.00 H+0 HETATM 67 H UNK 0 4.624 7.102 0.017 0.00 0.00 H+0 HETATM 68 H UNK 0 3.956 10.148 -1.629 0.00 0.00 H+0 HETATM 69 H UNK 0 3.344 9.123 -3.557 0.00 0.00 H+0 HETATM 70 H UNK 0 3.022 6.964 -4.675 0.00 0.00 H+0 HETATM 71 H UNK 0 5.891 0.016 -0.829 0.00 0.00 H+0 HETATM 72 H UNK 0 5.771 -0.490 1.466 0.00 0.00 H+0 HETATM 73 H UNK 0 4.725 -0.072 3.746 0.00 0.00 H+0 HETATM 74 H UNK 0 3.531 0.982 2.932 0.00 0.00 H+0 HETATM 75 H UNK 0 2.778 -1.108 3.148 0.00 0.00 H+0 HETATM 76 H UNK 0 5.650 2.476 2.318 0.00 0.00 H+0 HETATM 77 H UNK 0 7.684 1.893 3.256 0.00 0.00 H+0 HETATM 78 H UNK 0 7.832 1.018 0.735 0.00 0.00 H+0 HETATM 79 H UNK 0 8.419 3.207 0.359 0.00 0.00 H+0 HETATM 80 H UNK 0 5.808 3.058 -0.336 0.00 0.00 H+0 HETATM 81 H UNK 0 6.735 2.382 -2.303 0.00 0.00 H+0 HETATM 82 H UNK 0 3.942 -1.182 -0.790 0.00 0.00 H+0 HETATM 83 H UNK 0 2.728 -2.959 -0.746 0.00 0.00 H+0 HETATM 84 H UNK 0 0.656 -3.248 -3.527 0.00 0.00 H+0 HETATM 85 H UNK 0 0.324 -2.135 -4.779 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.615 -0.220 -4.922 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.745 -0.017 -3.597 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.553 -1.932 -2.853 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.233 -0.802 -4.252 0.00 0.00 H+0 HETATM 90 H UNK 0 -6.926 1.561 -4.715 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.673 1.286 -4.560 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.936 2.135 -2.480 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.852 0.118 -1.790 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.372 -1.306 -2.754 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.099 -2.729 -2.627 0.00 0.00 H+0 HETATM 96 H UNK 0 -8.826 -3.071 -0.465 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.995 -1.143 -0.244 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.623 -3.027 -0.212 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.985 -1.913 0.992 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.072 -3.394 2.724 0.00 0.00 H+0 HETATM 101 H UNK 0 0.488 -3.648 2.467 0.00 0.00 H+0 HETATM 102 H UNK 0 2.110 -3.371 4.312 0.00 0.00 H+0 HETATM 103 H UNK 0 1.182 -1.955 7.405 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.953 -1.567 6.739 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.577 -1.845 4.912 0.00 0.00 H+0 HETATM 106 H UNK 0 0.428 -3.247 -1.460 0.00 0.00 H+0 HETATM 107 H UNK 0 1.522 0.999 -5.391 0.00 0.00 H+0 CONECT 1 2 CONECT 2 12 3 1 CONECT 3 2 4 64 CONECT 4 3 5 65 CONECT 5 4 6 11 CONECT 6 5 7 66 CONECT 7 6 8 67 CONECT 8 7 10 9 CONECT 9 8 68 CONECT 10 8 11 69 CONECT 11 10 5 70 CONECT 12 13 62 2 CONECT 13 12 26 14 CONECT 14 15 13 CONECT 15 16 24 14 71 CONECT 16 15 17 CONECT 17 20 16 18 72 CONECT 18 19 17 73 74 CONECT 19 18 75 CONECT 20 21 22 17 76 CONECT 21 20 77 CONECT 22 23 24 20 78 CONECT 23 22 79 CONECT 24 25 15 22 80 CONECT 25 24 81 CONECT 26 13 27 82 CONECT 27 26 29 28 CONECT 28 27 83 CONECT 29 27 62 30 CONECT 30 31 29 84 85 CONECT 31 30 32 60 CONECT 32 34 31 33 CONECT 33 32 86 CONECT 34 32 35 87 CONECT 35 36 48 34 CONECT 36 35 37 CONECT 37 46 38 36 88 CONECT 38 39 37 CONECT 39 42 38 40 89 CONECT 40 41 39 90 91 CONECT 41 40 92 CONECT 42 44 39 43 93 CONECT 43 42 94 CONECT 44 46 42 45 95 CONECT 45 44 96 CONECT 46 37 44 47 97 CONECT 47 46 98 CONECT 48 60 49 35 CONECT 49 48 51 50 CONECT 50 49 CONECT 51 49 52 99 CONECT 52 51 53 100 CONECT 53 52 54 59 CONECT 54 53 55 101 CONECT 55 54 56 102 CONECT 56 55 58 57 CONECT 57 56 103 CONECT 58 56 59 104 CONECT 59 58 53 105 CONECT 60 31 48 61 CONECT 61 60 106 CONECT 62 29 12 63 CONECT 63 62 107 CONECT 64 3 CONECT 65 4 CONECT 66 6 CONECT 67 7 CONECT 68 9 CONECT 69 10 CONECT 70 11 CONECT 71 15 CONECT 72 17 CONECT 73 18 CONECT 74 18 CONECT 75 19 CONECT 76 20 CONECT 77 21 CONECT 78 22 CONECT 79 23 CONECT 80 24 CONECT 81 25 CONECT 82 26 CONECT 83 28 CONECT 84 30 CONECT 85 30 CONECT 86 33 CONECT 87 34 CONECT 88 37 CONECT 89 39 CONECT 90 40 CONECT 91 40 CONECT 92 41 CONECT 93 42 CONECT 94 43 CONECT 95 44 CONECT 96 45 CONECT 97 46 CONECT 98 47 CONECT 99 51 CONECT 100 52 CONECT 101 54 CONECT 102 55 CONECT 103 57 CONECT 104 58 CONECT 105 59 CONECT 106 61 CONECT 107 63 MASTER 0 0 0 0 0 0 0 0 107 0 224 0 END SMILES for NP0042907 (tomoroside B)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2O[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])([H])C2=C(O[H])C(C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O[H])C([H])=C1[H] INCHI for NP0042907 (tomoroside B)InChI=1S/C43H44O20/c44-16-30-36(54)38(56)40(58)42(62-30)60-28-14-26(50)22(34(52)32(28)24(48)11-5-18-1-7-20(46)8-2-18)13-23-27(51)15-29(61-43-41(59)39(57)37(55)31(17-45)63-43)33(35(23)53)25(49)12-6-19-3-9-21(47)10-4-19/h1-12,14-15,30-31,36-47,50-59H,13,16-17H2/b11-5+,12-6+/t30-,31-,36-,37-,38+,39+,40-,41-,42-,43-/m1/s1 3D Structure for NP0042907 (tomoroside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C43H44O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 880.8050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 880.24259 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-1-[3-({2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}methyl)-2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-1-[3-({2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}methyl)-2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)C2=C(O[H])C(=C(O[H])C([H])=C2O[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])([H])C2=C(O[H])C(C(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C(O[H])C([H])=C3[H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C43H44O20/c44-16-30-36(54)38(56)40(58)42(62-30)60-28-14-26(50)22(34(52)32(28)24(48)11-5-18-1-7-20(46)8-2-18)13-23-27(51)15-29(61-43-41(59)39(57)37(55)31(17-45)63-43)33(35(23)53)25(49)12-6-19-3-9-21(47)10-4-19/h1-12,14-15,30-31,36-47,50-59H,13,16-17H2/b11-5+,12-6+/t30-,31-,36-,37-,38+,39+,40-,41-,42-,43-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WRCCGUUBNDFVJJ-YWBBEFJASA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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