Showing NP-Card for Thalictoside D (NP0025403)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:32:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025403 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thalictoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thalictoside D is found in Thalictrum thunbergii D. C. It was first documented in 2001 (Yoshimitsu, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025403 (Thalictoside D)
Mrv1652306192119323D
188198 0 0 0 0 999 V2000
-2.1614 -2.0808 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6256 0.9342 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0025403 (Thalictoside D)
RDKit 3D
188198 0 0 0 0 0 0 0 0999 V2000
-2.1614 -2.0808 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 -1.8998 -3.0724 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8116 -0.6237 -3.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 -0.6814 -4.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2906 0.6397 -4.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4402 1.1197 -4.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7025 0.8579 -5.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9725 -0.5499 -5.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9304 1.5097 -4.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0554 1.2858 -5.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 3.0037 -4.1157 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8040 3.6893 -3.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9117 3.9028 -4.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
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10 98 1 0
M END
3D SDF for NP0025403 (Thalictoside D)
Mrv1652306192119323D
188198 0 0 0 0 999 V2000
-2.1614 -2.0808 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 -1.8998 -3.0724 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.4402 1.1197 -4.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7025 0.8579 -5.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9725 -0.5499 -5.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9304 1.5097 -4.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.6545 3.0037 -4.1157 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.2079 -1.5040 2.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1426 -2.4191 1.9658 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2932 -2.3865 0.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8230 0.7862 2.2815 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5475 1.5942 0.9985 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1147 2.1350 1.1663 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2210 3.4172 2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3815 2.4522 -0.1622 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8800 3.7108 -0.8853 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1905 3.8263 -2.2443 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3012 4.1484 -2.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1437 4.2066 -3.4023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8461 5.5659 -4.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7420 3.0856 -4.3929 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5758 3.0617 -5.5509 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 -1.4725 -5.7970 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7511 -1.9951 -6.3819 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 -2.6165 -5.4702 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7896 -3.7041 -6.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7518 -3.0832 -4.0231 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8705 -4.1838 -3.7471 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 -2.0711 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8679 -3.0210 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 -1.2566 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3891 -1.8567 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7528 -1.1813 -4.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 0.6160 -3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5771 1.2374 -6.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2928 -0.9194 -5.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.9978 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9945 0.3400 -5.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5158 3.5255 -5.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0942 3.0826 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4634 4.6597 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7579 5.2798 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2560 1.7541 -3.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4632 1.8036 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9924 0.3921 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8609 1.1080 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0718 2.9901 -3.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7666 1.0383 -5.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9005 3.2402 -5.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2226 3.2911 -6.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6225 5.5643 -5.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8584 5.6524 -4.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1436 3.1504 -4.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 4.7752 -3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 5.7653 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0665 4.7554 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0348 3.1003 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1879 4.5297 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 1.3203 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 1.2176 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7646 3.3013 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 1.9649 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 1.8744 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 0.4905 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -1.0962 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 -0.0644 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -0.7043 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 1.2901 3.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -0.7704 4.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 -0.0558 5.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8308 -1.6236 4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7024 -2.1542 5.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 -0.8814 7.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3422 -2.1934 8.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7844 -1.4636 8.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 -4.8727 6.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6573 -4.4939 8.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 -3.9493 7.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5003 -3.2987 7.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8450 -3.8357 4.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -3.7272 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5820 -2.5218 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -4.2763 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -5.2120 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 -2.9210 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6474 -3.9559 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 -4.5970 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 -3.3712 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3642 -5.4210 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2154 -5.4256 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4451 -4.9130 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3260 -2.3800 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1443 -1.5759 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9160 -1.4589 5.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0104 -3.4615 4.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1864 -2.4043 5.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9184 -4.0291 5.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8790 -0.2138 4.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 0.1386 4.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8311 -0.3626 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5860 -1.7158 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6560 -3.3334 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 -3.1428 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4576 1.3708 2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.1097 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6256 0.9342 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 2.3832 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 3.2239 3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 4.1437 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 3.9269 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 1.6239 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9635 3.6482 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 4.6165 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3415 2.8914 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 4.6198 -2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 5.1632 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 5.6776 -5.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 5.6612 -4.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1078 6.4093 -3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 3.2298 -4.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7823 2.0980 -3.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 2.2001 -5.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0910 -0.8205 -6.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 -2.7673 -6.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -2.2828 -5.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 -4.4218 -6.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 -3.4575 -3.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 -4.7806 -3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
85 86 1 0 0 0 0
20 21 1 0 0 0 0
49 48 1 0 0 0 0
20 18 1 0 0 0 0
20 22 1 0 0 0 0
14 22 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
6 25 1 0 0 0 0
6 7 1 0 0 0 0
9 7 1 0 0 0 0
9 11 1 0 0 0 0
11 24 1 0 0 0 0
24 25 1 0 0 0 0
7 8 1 0 0 0 0
6 5 1 0 0 0 0
28 27 1 0 0 0 0
16 18 1 0 0 0 0
14 13 1 0 0 0 0
28 29 1 0 0 0 0
27 79 1 0 0 0 0
79 78 1 0 0 0 0
30 29 1 1 0 0 0
30 78 1 0 0 0 0
69 60 1 0 0 0 0
69 67 1 0 0 0 0
65 67 1 0 0 0 0
65 62 1 0 0 0 0
30 32 1 0 0 0 0
78 77 1 0 0 0 0
77 76 1 0 0 0 0
76 75 1 0 0 0 0
32 75 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
32 33 1 1 0 0 0
75 73 1 0 0 0 0
34 35 1 0 0 0 0
34 33 1 0 0 0 0
35 73 1 0 0 0 0
69 70 1 0 0 0 0
58 49 1 0 0 0 0
73 72 1 0 0 0 0
72 71 1 0 0 0 0
71 37 1 0 0 0 0
35 37 1 0 0 0 0
63 64 1 0 0 0 0
58 56 1 0 0 0 0
73 74 1 1 0 0 0
54 56 1 0 0 0 0
79 80 1 6 0 0 0
54 51 1 0 0 0 0
79 81 1 0 0 0 0
27 26 1 0 0 0 0
51 50 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 0 0 0 0
50 49 1 0 0 0 0
35 36 1 6 0 0 0
54 55 1 0 0 0 0
37 38 1 0 0 0 0
38 47 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
22 23 1 0 0 0 0
47 46 1 0 0 0 0
46 41 1 0 0 0 0
41 39 1 0 0 0 0
39 38 1 0 0 0 0
47 48 1 0 0 0 0
52 53 1 0 0 0 0
41 42 1 0 0 0 0
85 87 1 0 0 0 0
42 43 1 0 0 0 0
85 83 1 0 0 0 0
42 44 1 0 0 0 0
4 83 1 0 0 0 0
42 45 1 6 0 0 0
4 3 1 0 0 0 0
39 40 1 0 0 0 0
3 2 1 0 0 0 0
81 82 1 0 0 0 0
2 87 1 0 0 0 0
38129 1 1 0 0 0
4 5 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
9 10 1 0 0 0 0
18 19 1 0 0 0 0
16 17 1 0 0 0 0
51 52 1 0 0 0 0
62 63 1 0 0 0 0
60 59 1 0 0 0 0
87 88 1 0 0 0 0
2 1 1 0 0 0 0
83 84 1 0 0 0 0
25 26 1 0 0 0 0
19108 1 0 0 0 0
18107 1 1 0 0 0
14102 1 1 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
16103 1 6 0 0 0
22111 1 6 0 0 0
23112 1 0 0 0 0
20109 1 6 0 0 0
21110 1 0 0 0 0
57151 1 0 0 0 0
49143 1 1 0 0 0
54148 1 6 0 0 0
55149 1 0 0 0 0
56150 1 1 0 0 0
58152 1 6 0 0 0
52145 1 0 0 0 0
52146 1 0 0 0 0
51144 1 1 0 0 0
53147 1 0 0 0 0
60153 1 6 0 0 0
65158 1 1 0 0 0
66159 1 0 0 0 0
67160 1 6 0 0 0
68161 1 0 0 0 0
69162 1 1 0 0 0
70163 1 0 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
62154 1 1 0 0 0
64157 1 0 0 0 0
84184 1 0 0 0 0
88188 1 0 0 0 0
87187 1 6 0 0 0
4 93 1 1 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 1 0 0 0
83183 1 6 0 0 0
85185 1 1 0 0 0
86186 1 0 0 0 0
25113 1 6 0 0 0
9 97 1 1 0 0 0
7 95 1 6 0 0 0
8 96 1 0 0 0 0
6 94 1 1 0 0 0
11 99 1 6 0 0 0
28115 1 0 0 0 0
28116 1 0 0 0 0
27114 1 6 0 0 0
29117 1 0 0 0 0
29118 1 0 0 0 0
78176 1 1 0 0 0
77174 1 0 0 0 0
77175 1 0 0 0 0
76172 1 0 0 0 0
76173 1 0 0 0 0
75171 1 6 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
72166 1 0 0 0 0
72167 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
37128 1 1 0 0 0
74168 1 0 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
80177 1 0 0 0 0
80178 1 0 0 0 0
80179 1 0 0 0 0
81180 1 0 0 0 0
81181 1 0 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
36125 1 0 0 0 0
36126 1 0 0 0 0
36127 1 0 0 0 0
47142 1 6 0 0 0
46140 1 0 0 0 0
46141 1 0 0 0 0
41132 1 1 0 0 0
39130 1 1 0 0 0
43133 1 0 0 0 0
43134 1 0 0 0 0
43135 1 0 0 0 0
44136 1 0 0 0 0
44137 1 0 0 0 0
44138 1 0 0 0 0
45139 1 0 0 0 0
40131 1 0 0 0 0
82182 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
10 98 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025403
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]3([H])C([H])([H])[C@]([H])([C@@]([H])(O[H])[C@@]3([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])[C@]7(C([H])([H])[C@@]57C([H])([H])C([H])([H])[C@]34C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]6(C([H])([H])[H])C([H])([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H100O28/c1-22-34(64)40(70)45(75)50(80-22)79-19-29-39(69)44(74)49(87-51-46(76)41(71)35(65)23(2)81-51)54(85-29)86-32-11-13-59-20-60(59)15-14-57(6)24(10-12-58(57,7)31(60)9-8-30(59)56(32,5)21-63)33-26(16-25(36(33)66)55(3,4)78)82-53-48(43(73)38(68)28(18-62)84-53)88-52-47(77)42(72)37(67)27(17-61)83-52/h22-54,61-78H,8-21H2,1-7H3/t22-,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+,51-,52+,53-,54-,56+,57+,58-,59+,60-/m0/s1
> <INCHI_KEY>
PCPGEMNFEQYJGS-WMNQWEIWSA-N
> <FORMULA>
C60H100O28
> <MOLECULAR_WEIGHT>
1269.432
> <EXACT_MASS>
1268.64011258
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
133.06003605433744
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1R,2S,3R,5S)-5-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.00
> <JCHEM_LOGP>
-4.714693887333334
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.175823248004047
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.747749018420766
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490364
> <JCHEM_POLAR_SURFACE_AREA>
456.4400000000001
> <JCHEM_REFRACTIVITY>
294.9058999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1R,2S,3R,5S)-5-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025403 (Thalictoside D)
RDKit 3D
188198 0 0 0 0 0 0 0 0999 V2000
-2.1614 -2.0808 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4663 -1.8998 -3.0724 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8116 -0.6237 -3.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 -0.6814 -4.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2906 0.6397 -4.9269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4402 1.1197 -4.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7025 0.8579 -5.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9725 -0.5499 -5.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9304 1.5097 -4.3757 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0554 1.2858 -5.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 3.0037 -4.1157 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8040 3.6893 -3.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9117 3.9028 -4.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0525 4.4170 -3.5433 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6045 3.4413 -2.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0929 2.2716 -3.3106 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6383 1.3340 -2.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1699 2.6127 -4.3504 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5737 1.4599 -5.1063 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6577 3.6752 -5.3289 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7446 4.1083 -6.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0878 4.8824 -4.5855 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1639 5.6085 -3.9685 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4710 3.1496 -3.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3074 2.6357 -3.9590 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0025403 (Thalictoside D)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 -2.161 -2.081 -1.727 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.466 -1.900 -3.072 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.812 -0.624 -3.629 0.00 0.00 O+0 HETATM 4 C UNK 0 -2.911 -0.681 -4.529 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.291 0.640 -4.927 0.00 0.00 O+0 HETATM 6 C UNK 0 -4.440 1.120 -4.198 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.702 0.858 -5.027 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.973 -0.550 -5.166 0.00 0.00 O+0 HETATM 9 C UNK 0 -6.930 1.510 -4.376 0.00 0.00 C+0 HETATM 10 O UNK 0 -8.055 1.286 -5.233 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.654 3.004 -4.116 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.804 3.689 -3.362 0.00 0.00 C+0 HETATM 13 O UNK 0 -8.912 3.903 -4.232 0.00 0.00 O+0 HETATM 14 C UNK 0 -10.053 4.417 -3.543 0.00 0.00 C+0 HETATM 15 O UNK 0 -10.604 3.441 -2.650 0.00 0.00 O+0 HETATM 16 C UNK 0 -11.093 2.272 -3.311 0.00 0.00 C+0 HETATM 17 C UNK 0 -11.638 1.334 -2.238 0.00 0.00 C+0 HETATM 18 C UNK 0 -12.170 2.613 -4.350 0.00 0.00 C+0 HETATM 19 O UNK 0 -12.574 1.460 -5.106 0.00 0.00 O+0 HETATM 20 C UNK 0 -11.658 3.675 -5.329 0.00 0.00 C+0 HETATM 21 O UNK 0 -12.745 4.108 -6.170 0.00 0.00 O+0 HETATM 22 C UNK 0 -11.088 4.882 -4.585 0.00 0.00 C+0 HETATM 23 O UNK 0 -12.164 5.609 -3.969 0.00 0.00 O+0 HETATM 24 O UNK 0 -5.471 3.150 -3.316 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.307 2.636 -3.959 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.170 2.818 -3.115 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.685 4.167 -3.086 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.985 4.728 -1.691 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.335 3.891 -0.582 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.999 3.289 -1.012 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.937 1.786 -1.105 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.160 2.470 0.005 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.715 2.307 1.425 0.00 0.00 C+0 HETATM 34 C UNK 0 0.045 1.363 2.378 0.00 0.00 C+0 HETATM 35 C UNK 0 1.415 0.911 1.857 0.00 0.00 C+0 HETATM 36 C UNK 0 1.181 -0.297 0.909 0.00 0.00 C+0 HETATM 37 C UNK 0 2.455 0.521 2.956 0.00 0.00 C+0 HETATM 38 C UNK 0 2.249 -0.792 3.759 0.00 0.00 C+0 HETATM 39 C UNK 0 3.106 -0.857 5.044 0.00 0.00 C+0 HETATM 40 O UNK 0 4.495 -0.723 4.771 0.00 0.00 O+0 HETATM 41 C UNK 0 2.731 -2.237 5.614 0.00 0.00 C+0 HETATM 42 C UNK 0 3.615 -2.789 6.758 0.00 0.00 C+0 HETATM 43 C UNK 0 3.760 -1.772 7.896 0.00 0.00 C+0 HETATM 44 C UNK 0 3.030 -4.095 7.309 0.00 0.00 C+0 HETATM 45 O UNK 0 4.914 -3.092 6.252 0.00 0.00 O+0 HETATM 46 C UNK 0 2.682 -3.134 4.358 0.00 0.00 C+0 HETATM 47 C UNK 0 2.467 -2.198 3.147 0.00 0.00 C+0 HETATM 48 O UNK 0 3.608 -2.226 2.305 0.00 0.00 O+0 HETATM 49 C UNK 0 3.692 -3.353 1.428 0.00 0.00 C+0 HETATM 50 O UNK 0 2.699 -3.217 0.412 0.00 0.00 O+0 HETATM 51 C UNK 0 2.741 -4.237 -0.586 0.00 0.00 C+0 HETATM 52 C UNK 0 1.618 -3.929 -1.588 0.00 0.00 C+0 HETATM 53 O UNK 0 1.603 -4.863 -2.663 0.00 0.00 O+0 HETATM 54 C UNK 0 4.106 -4.285 -1.291 0.00 0.00 C+0 HETATM 55 O UNK 0 4.212 -5.390 -2.197 0.00 0.00 O+0 HETATM 56 C UNK 0 5.223 -4.425 -0.257 0.00 0.00 C+0 HETATM 57 O UNK 0 6.501 -4.303 -0.916 0.00 0.00 O+0 HETATM 58 C UNK 0 5.109 -3.350 0.821 0.00 0.00 C+0 HETATM 59 O UNK 0 6.098 -3.648 1.822 0.00 0.00 O+0 HETATM 60 C UNK 0 6.673 -2.477 2.408 0.00 0.00 C+0 HETATM 61 O UNK 0 6.527 -2.594 3.825 0.00 0.00 O+0 HETATM 62 C UNK 0 7.493 -1.876 4.623 0.00 0.00 C+0 HETATM 63 C UNK 0 8.466 -2.891 5.233 0.00 0.00 C+0 HETATM 64 O UNK 0 7.715 -3.838 6.005 0.00 0.00 O+0 HETATM 65 C UNK 0 8.156 -0.718 3.872 0.00 0.00 C+0 HETATM 66 O UNK 0 7.155 0.260 3.524 0.00 0.00 O+0 HETATM 67 C UNK 0 8.829 -1.186 2.572 0.00 0.00 C+0 HETATM 68 O UNK 0 10.208 -1.504 2.820 0.00 0.00 O+0 HETATM 69 C UNK 0 8.143 -2.419 1.966 0.00 0.00 C+0 HETATM 70 O UNK 0 8.293 -2.386 0.536 0.00 0.00 O+0 HETATM 71 C UNK 0 3.823 0.786 2.281 0.00 0.00 C+0 HETATM 72 C UNK 0 3.547 1.594 0.999 0.00 0.00 C+0 HETATM 73 C UNK 0 2.115 2.135 1.166 0.00 0.00 C+0 HETATM 74 C UNK 0 2.221 3.417 2.048 0.00 0.00 C+0 HETATM 75 C UNK 0 1.381 2.452 -0.162 0.00 0.00 C+0 HETATM 76 C UNK 0 1.880 3.711 -0.885 0.00 0.00 C+0 HETATM 77 C UNK 0 1.190 3.826 -2.244 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.301 4.148 -2.068 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.144 4.207 -3.402 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.846 5.566 -4.090 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.742 3.086 -4.393 0.00 0.00 C+0 HETATM 82 O UNK 0 -1.576 3.062 -5.551 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.537 -1.472 -5.797 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.751 -1.995 -6.382 0.00 0.00 O+0 HETATM 85 C UNK 0 -1.565 -2.616 -5.470 0.00 0.00 C+0 HETATM 86 O UNK 0 -1.790 -3.704 -6.381 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.752 -3.083 -4.023 0.00 0.00 C+0 HETATM 88 O UNK 0 -0.871 -4.184 -3.747 0.00 0.00 O+0 HETATM 89 H UNK 0 -3.251 -2.071 -1.838 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.868 -3.021 -1.250 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.908 -1.257 -1.052 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.389 -1.857 -2.873 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.753 -1.181 -4.033 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.505 0.616 -3.224 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.577 1.237 -6.049 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.293 -0.919 -5.774 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.145 0.998 -3.429 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.995 0.340 -5.479 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.516 3.526 -5.072 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.094 3.083 -2.495 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.463 4.660 -2.980 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.758 5.280 -2.934 0.00 0.00 H+0 HETATM 103 H UNK 0 -10.256 1.754 -3.793 0.00 0.00 H+0 HETATM 104 H UNK 0 -12.463 1.804 -1.691 0.00 0.00 H+0 HETATM 105 H UNK 0 -11.992 0.392 -2.668 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.861 1.108 -1.500 0.00 0.00 H+0 HETATM 107 H UNK 0 -13.072 2.990 -3.853 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.767 1.038 -5.455 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.900 3.240 -5.992 0.00 0.00 H+0 HETATM 110 H UNK 0 -13.223 3.291 -6.417 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.623 5.564 -5.307 0.00 0.00 H+0 HETATM 112 H UNK 0 -12.858 5.652 -4.657 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.144 3.150 -4.915 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.223 4.775 -3.825 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.634 5.765 -1.627 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.066 4.755 -1.514 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.035 3.100 -0.284 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.188 4.530 0.297 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.386 1.320 -1.913 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.827 1.218 -0.855 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.765 3.301 1.884 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.758 1.965 1.389 0.00 0.00 H+0 HETATM 123 H UNK 0 0.152 1.874 3.343 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.585 0.491 2.598 0.00 0.00 H+0 HETATM 125 H UNK 0 0.642 -1.096 1.423 0.00 0.00 H+0 HETATM 126 H UNK 0 0.559 -0.064 0.045 0.00 0.00 H+0 HETATM 127 H UNK 0 2.118 -0.704 0.523 0.00 0.00 H+0 HETATM 128 H UNK 0 2.366 1.290 3.737 0.00 0.00 H+0 HETATM 129 H UNK 0 1.201 -0.770 4.096 0.00 0.00 H+0 HETATM 130 H UNK 0 2.824 -0.056 5.735 0.00 0.00 H+0 HETATM 131 H UNK 0 4.831 -1.624 4.560 0.00 0.00 H+0 HETATM 132 H UNK 0 1.702 -2.154 5.997 0.00 0.00 H+0 HETATM 133 H UNK 0 4.307 -0.881 7.569 0.00 0.00 H+0 HETATM 134 H UNK 0 4.342 -2.193 8.724 0.00 0.00 H+0 HETATM 135 H UNK 0 2.784 -1.464 8.286 0.00 0.00 H+0 HETATM 136 H UNK 0 2.997 -4.873 6.539 0.00 0.00 H+0 HETATM 137 H UNK 0 3.657 -4.494 8.115 0.00 0.00 H+0 HETATM 138 H UNK 0 2.018 -3.949 7.702 0.00 0.00 H+0 HETATM 139 H UNK 0 5.500 -3.299 7.005 0.00 0.00 H+0 HETATM 140 H UNK 0 1.845 -3.836 4.447 0.00 0.00 H+0 HETATM 141 H UNK 0 3.595 -3.727 4.244 0.00 0.00 H+0 HETATM 142 H UNK 0 1.582 -2.522 2.593 0.00 0.00 H+0 HETATM 143 H UNK 0 3.522 -4.276 1.995 0.00 0.00 H+0 HETATM 144 H UNK 0 2.531 -5.212 -0.127 0.00 0.00 H+0 HETATM 145 H UNK 0 1.741 -2.921 -2.001 0.00 0.00 H+0 HETATM 146 H UNK 0 0.647 -3.956 -1.081 0.00 0.00 H+0 HETATM 147 H UNK 0 0.855 -4.597 -3.244 0.00 0.00 H+0 HETATM 148 H UNK 0 4.270 -3.371 -1.875 0.00 0.00 H+0 HETATM 149 H UNK 0 3.364 -5.421 -2.696 0.00 0.00 H+0 HETATM 150 H UNK 0 5.215 -5.426 0.193 0.00 0.00 H+0 HETATM 151 H UNK 0 6.445 -4.913 -1.680 0.00 0.00 H+0 HETATM 152 H UNK 0 5.326 -2.380 0.352 0.00 0.00 H+0 HETATM 153 H UNK 0 6.144 -1.576 2.081 0.00 0.00 H+0 HETATM 154 H UNK 0 6.916 -1.459 5.456 0.00 0.00 H+0 HETATM 155 H UNK 0 9.010 -3.462 4.477 0.00 0.00 H+0 HETATM 156 H UNK 0 9.186 -2.404 5.897 0.00 0.00 H+0 HETATM 157 H UNK 0 6.918 -4.029 5.463 0.00 0.00 H+0 HETATM 158 H UNK 0 8.879 -0.214 4.523 0.00 0.00 H+0 HETATM 159 H UNK 0 6.364 0.139 4.092 0.00 0.00 H+0 HETATM 160 H UNK 0 8.831 -0.363 1.846 0.00 0.00 H+0 HETATM 161 H UNK 0 10.586 -1.716 1.944 0.00 0.00 H+0 HETATM 162 H UNK 0 8.656 -3.333 2.285 0.00 0.00 H+0 HETATM 163 H UNK 0 7.774 -3.143 0.180 0.00 0.00 H+0 HETATM 164 H UNK 0 4.458 1.371 2.958 0.00 0.00 H+0 HETATM 165 H UNK 0 4.382 -0.110 2.023 0.00 0.00 H+0 HETATM 166 H UNK 0 3.626 0.934 0.126 0.00 0.00 H+0 HETATM 167 H UNK 0 4.294 2.383 0.859 0.00 0.00 H+0 HETATM 168 H UNK 0 2.618 3.224 3.047 0.00 0.00 H+0 HETATM 169 H UNK 0 2.906 4.144 1.594 0.00 0.00 H+0 HETATM 170 H UNK 0 1.265 3.927 2.176 0.00 0.00 H+0 HETATM 171 H UNK 0 1.616 1.624 -0.846 0.00 0.00 H+0 HETATM 172 H UNK 0 2.963 3.648 -1.038 0.00 0.00 H+0 HETATM 173 H UNK 0 1.679 4.617 -0.302 0.00 0.00 H+0 HETATM 174 H UNK 0 1.341 2.891 -2.794 0.00 0.00 H+0 HETATM 175 H UNK 0 1.674 4.620 -2.825 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.309 5.163 -1.639 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.418 5.678 -5.019 0.00 0.00 H+0 HETATM 178 H UNK 0 0.214 5.661 -4.347 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.108 6.409 -3.442 0.00 0.00 H+0 HETATM 180 H UNK 0 0.281 3.230 -4.756 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.782 2.098 -3.927 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.038 2.200 -5.515 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.091 -0.821 -6.557 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.446 -2.767 -6.910 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.529 -2.283 -5.613 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.196 -4.422 -6.083 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.777 -3.458 -3.904 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.360 -4.781 -3.146 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 3 87 1 92 CONECT 3 4 2 CONECT 4 83 3 5 93 CONECT 5 6 4 CONECT 6 25 7 5 94 CONECT 7 6 9 8 95 CONECT 8 7 96 CONECT 9 7 11 10 97 CONECT 10 9 98 CONECT 11 9 24 12 99 CONECT 12 11 13 100 101 CONECT 13 14 12 CONECT 14 22 15 13 102 CONECT 15 14 16 CONECT 16 15 18 17 103 CONECT 17 16 104 105 106 CONECT 18 20 16 19 107 CONECT 19 18 108 CONECT 20 21 18 22 109 CONECT 21 20 110 CONECT 22 20 14 23 111 CONECT 23 22 112 CONECT 24 11 25 CONECT 25 6 24 26 113 CONECT 26 27 25 CONECT 27 28 79 26 114 CONECT 28 27 29 115 116 CONECT 29 28 30 117 118 CONECT 30 29 78 32 31 CONECT 31 30 32 119 120 CONECT 32 30 75 33 31 CONECT 33 32 34 121 122 CONECT 34 35 33 123 124 CONECT 35 34 73 37 36 CONECT 36 35 125 126 127 CONECT 37 71 35 38 128 CONECT 38 37 47 39 129 CONECT 39 41 38 40 130 CONECT 40 39 131 CONECT 41 46 39 42 132 CONECT 42 41 43 44 45 CONECT 43 42 133 134 135 CONECT 44 42 136 137 138 CONECT 45 42 139 CONECT 46 47 41 140 141 CONECT 47 38 46 48 142 CONECT 48 49 47 CONECT 49 48 58 50 143 CONECT 50 51 49 CONECT 51 54 50 52 144 CONECT 52 53 51 145 146 CONECT 53 52 147 CONECT 54 56 51 55 148 CONECT 55 54 149 CONECT 56 58 54 57 150 CONECT 57 56 151 CONECT 58 49 56 59 152 CONECT 59 58 60 CONECT 60 69 61 59 153 CONECT 61 62 60 CONECT 62 65 61 63 154 CONECT 63 64 62 155 156 CONECT 64 63 157 CONECT 65 67 62 66 158 CONECT 66 65 159 CONECT 67 69 65 68 160 CONECT 68 67 161 CONECT 69 60 67 70 162 CONECT 70 69 163 CONECT 71 72 37 164 165 CONECT 72 73 71 166 167 CONECT 73 75 35 72 74 CONECT 74 73 168 169 170 CONECT 75 76 32 73 171 CONECT 76 77 75 172 173 CONECT 77 78 76 174 175 CONECT 78 79 30 77 176 CONECT 79 27 78 80 81 CONECT 80 79 177 178 179 CONECT 81 79 82 180 181 CONECT 82 81 182 CONECT 83 85 4 84 183 CONECT 84 83 184 CONECT 85 86 87 83 185 CONECT 86 85 186 CONECT 87 85 2 88 187 CONECT 88 87 188 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 4 CONECT 94 6 CONECT 95 7 CONECT 96 8 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 12 CONECT 101 12 CONECT 102 14 CONECT 103 16 CONECT 104 17 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 19 CONECT 109 20 CONECT 110 21 CONECT 111 22 CONECT 112 23 CONECT 113 25 CONECT 114 27 CONECT 115 28 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 31 CONECT 120 31 CONECT 121 33 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 36 CONECT 126 36 CONECT 127 36 CONECT 128 37 CONECT 129 38 CONECT 130 39 CONECT 131 40 CONECT 132 41 CONECT 133 43 CONECT 134 43 CONECT 135 43 CONECT 136 44 CONECT 137 44 CONECT 138 44 CONECT 139 45 CONECT 140 46 CONECT 141 46 CONECT 142 47 CONECT 143 49 CONECT 144 51 CONECT 145 52 CONECT 146 52 CONECT 147 53 CONECT 148 54 CONECT 149 55 CONECT 150 56 CONECT 151 57 CONECT 152 58 CONECT 153 60 CONECT 154 62 CONECT 155 63 CONECT 156 63 CONECT 157 64 CONECT 158 65 CONECT 159 66 CONECT 160 67 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 71 CONECT 165 71 CONECT 166 72 CONECT 167 72 CONECT 168 74 CONECT 169 74 CONECT 170 74 CONECT 171 75 CONECT 172 76 CONECT 173 76 CONECT 174 77 CONECT 175 77 CONECT 176 78 CONECT 177 80 CONECT 178 80 CONECT 179 80 CONECT 180 81 CONECT 181 81 CONECT 182 82 CONECT 183 83 CONECT 184 84 CONECT 185 85 CONECT 186 86 CONECT 187 87 CONECT 188 88 MASTER 0 0 0 0 0 0 0 0 188 0 396 0 END SMILES for NP0025403 (Thalictoside D)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]3([H])C([H])([H])[C@]([H])([C@@]([H])(O[H])[C@@]3([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])[C@]7(C([H])([H])[C@@]57C([H])([H])C([H])([H])[C@]34C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]6(C([H])([H])[H])C([H])([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025403 (Thalictoside D)InChI=1S/C60H100O28/c1-22-34(64)40(70)45(75)50(80-22)79-19-29-39(69)44(74)49(87-51-46(76)41(71)35(65)23(2)81-51)54(85-29)86-32-11-13-59-20-60(59)15-14-57(6)24(10-12-58(57,7)31(60)9-8-30(59)56(32,5)21-63)33-26(16-25(36(33)66)55(3,4)78)82-53-48(43(73)38(68)28(18-62)84-53)88-52-47(77)42(72)37(67)27(17-61)83-52/h22-54,61-78H,8-21H2,1-7H3/t22-,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+,51-,52+,53-,54-,56+,57+,58-,59+,60-/m0/s1 3D Structure for NP0025403 (Thalictoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H100O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1269.4320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1268.64011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1R,2S,3R,5S)-5-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-15-[(1R,2S,3R,5S)-5-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]3([H])C([H])([H])[C@]([H])([C@@]([H])(O[H])[C@@]3([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])[C@]7(C([H])([H])[C@@]57C([H])([H])C([H])([H])[C@]34C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]6(C([H])([H])[H])C([H])([H])O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H100O28/c1-22-34(64)40(70)45(75)50(80-22)79-19-29-39(69)44(74)49(87-51-46(76)41(71)35(65)23(2)81-51)54(85-29)86-32-11-13-59-20-60(59)15-14-57(6)24(10-12-58(57,7)31(60)9-8-30(59)56(32,5)21-63)33-26(16-25(36(33)66)55(3,4)78)82-53-48(43(73)38(68)28(18-62)84-53)88-52-47(77)42(72)37(67)27(17-61)83-52/h22-54,61-78H,8-21H2,1-7H3/t22-,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+,51-,52+,53-,54-,56+,57+,58-,59+,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PCPGEMNFEQYJGS-WMNQWEIWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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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| General References |
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