Showing NP-Card for chikusetsusaponin FH2 (NP0041360)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:17:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041360 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | chikusetsusaponin FH2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | chikusetsusaponin FH2 is found in Panax japonicus. chikusetsusaponin FH2 was first documented in 2012 (Yoshizaki, K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041360 (chikusetsusaponin FH2)
Mrv1652306212101173D
180188 0 0 0 0 999 V2000
-8.9826 -1.2921 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4659 0.0647 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7958 1.1658 2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7642 0.2236 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2111 1.5057 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7159 1.6474 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0206 2.8815 -0.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8114 4.1548 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 2.6116 -1.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6562 3.5882 -2.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4262 4.7861 -2.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 5.7857 -3.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7414 7.0938 -3.1307 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5123 7.5975 -1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 8.3905 -1.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1595 7.5582 -1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 7.2439 -0.3342 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3540 7.5672 -0.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9834 7.1872 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 7.9795 0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2819 8.5262 1.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3396 9.0840 -0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4320 10.1965 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 5.2859 -4.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7887 6.2334 -5.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 3.9705 -5.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7953 3.4445 -6.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 2.9537 -3.9480 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0234 1.7886 -4.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5303 3.0155 0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3819 3.5159 1.7673 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1647 2.8064 2.3886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4489 2.1079 1.2153 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5452 3.2095 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 1.7503 0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0916 1.2104 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 1.6711 -2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 0.0021 -0.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0472 0.2116 0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0002 -0.9701 0.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3168 -2.3038 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 -1.3016 -1.0748 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6997 -0.3157 -1.5383 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8661 -0.2665 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3946 -1.5968 -0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 -1.6983 -0.6991 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0829 -1.3790 -2.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2762 -1.9650 -2.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8884 -3.0882 -3.6190 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3513 -2.5230 -4.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 -2.2152 -4.7494 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2101 -3.1549 -5.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -2.8282 -6.9190 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4230 -1.5113 -7.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0577 -1.7663 -7.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -0.6109 -5.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2206 0.7507 -6.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7771 -0.7468 -5.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8184 0.1943 -4.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2963 -2.4185 -1.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7411 -1.2703 -0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6854 -3.4237 -0.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8184 -4.7446 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2027 -3.1416 -0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9798 -3.3768 1.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 -4.2028 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3025 -3.7935 2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 -4.5376 2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6163 -3.9608 4.3041 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4691 -4.6780 4.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -6.0379 3.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2894 -6.8315 3.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 -6.5424 1.8248 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5486 -7.9006 1.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 -5.6751 1.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8566 -6.1612 0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3853 0.2247 0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1529 1.7485 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 0.0462 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -0.6213 1.3594 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5209 -0.1058 2.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4950 1.0254 2.5617 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6454 0.7588 1.5530 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5989 -0.2864 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5542 -1.5923 3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7308 -2.0663 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0731 -1.2683 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8762 1.3415 2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3035 2.1123 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4763 0.8854 3.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5717 -0.6519 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3644 1.4896 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7770 2.3643 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 0.7327 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 1.6719 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 4.1931 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2380 5.0574 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7525 4.2237 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6009 3.8153 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 5.9551 -3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8180 6.8958 -3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 7.8675 -3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 9.1172 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 6.1662 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 8.6350 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 7.0221 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 7.3897 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6374 7.3007 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5579 7.9254 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 9.4416 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 10.2984 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3048 5.1226 -5.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 5.7434 -6.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 4.1515 -5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 2.5168 -6.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8720 2.6252 -4.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 1.6179 -3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 3.7568 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 3.3018 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 4.6027 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5164 3.5199 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 2.1142 3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 4.1572 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 3.4578 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1762 2.9333 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2321 0.9370 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7332 -0.1476 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7925 -0.8684 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 1.0292 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -2.3203 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 -3.1440 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 -2.5450 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1087 -2.2945 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -1.4067 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 0.6765 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -0.6713 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6277 0.4173 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3249 -0.9824 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7258 -1.1507 -3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 -3.8049 -3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7865 -3.6374 -3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 -2.3230 -3.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 -3.6578 -7.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 -2.7602 -7.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -1.0077 -8.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 -0.8888 -7.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 -0.8569 -5.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 1.2847 -5.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 -0.4481 -5.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 -0.1920 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1785 -2.8507 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2794 -0.7229 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2596 -3.4230 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2773 -5.3435 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5881 -3.8288 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 -4.0593 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 -4.4017 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -2.9069 4.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 -4.0087 5.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 -4.2073 5.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 -6.2140 3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 -6.3357 3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 -6.5664 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7918 -8.3615 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 -5.7765 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 -7.1379 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 2.0204 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 2.2486 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 2.1953 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4692 0.5173 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 0.5132 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 -1.0087 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 -1.5953 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 0.2188 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 -0.9513 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 1.2147 3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 1.9413 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 -0.8584 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 -1.0070 2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 0.1691 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 0 0 0 0
39 38 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
43 44 1 0 0 0 0
43 42 1 0 0 0 0
20 22 1 0 0 0 0
40 41 1 1 0 0 0
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22 15 1 0 0 0 0
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15 16 1 0 0 0 0
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17 20 1 0 0 0 0
33 32 1 0 0 0 0
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30 35 1 0 0 0 0
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15 14 1 0 0 0 0
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51 58 1 0 0 0 0
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33 34 1 6 0 0 0
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46 45 1 0 0 0 0
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10 9 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
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22110 1 1 0 0 0
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17104 1 6 0 0 0
18105 1 0 0 0 0
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21109 1 0 0 0 0
23111 1 0 0 0 0
19107 1 0 0 0 0
51142 1 1 0 0 0
54145 1 6 0 0 0
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56147 1 1 0 0 0
57148 1 0 0 0 0
58149 1 6 0 0 0
59150 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
46138 1 1 0 0 0
60151 1 6 0 0 0
61152 1 0 0 0 0
62153 1 1 0 0 0
63154 1 0 0 0 0
64155 1 6 0 0 0
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49141 1 0 0 0 0
48139 1 6 0 0 0
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44137 1 6 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
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39129 1 6 0 0 0
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32121 1 0 0 0 0
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30118 1 6 0 0 0
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69159 1 0 0 0 0
68157 1 6 0 0 0
M END
3D MOL for NP0041360 (chikusetsusaponin FH2)
RDKit 3D
180188 0 0 0 0 0 0 0 0999 V2000
-8.9826 -1.2921 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4659 0.0647 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7958 1.1658 2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7642 0.2236 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2111 1.5057 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 1.6474 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0206 2.8815 -0.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8114 4.1548 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 2.6116 -1.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6562 3.5882 -2.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4262 4.7861 -2.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 5.7857 -3.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7414 7.0938 -3.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 7.5975 -1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 8.3905 -1.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1595 7.5582 -1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 7.2439 -0.3342 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3540 7.5672 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 7.1872 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 7.9795 0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2819 8.5262 1.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3396 9.0840 -0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4320 10.1965 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 5.2859 -4.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7887 6.2334 -5.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.2027 -3.1416 -0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6335 -0.8888 -7.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 -0.8569 -5.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 1.2847 -5.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 -0.4481 -5.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 -0.1920 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1785 -2.8507 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2794 -0.7229 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2596 -3.4230 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0238 2.1953 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3058 0.2188 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
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69159 1 0
68157 1 6
M END
3D SDF for NP0041360 (chikusetsusaponin FH2)
Mrv1652306212101173D
180188 0 0 0 0 999 V2000
-8.9826 -1.2921 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4659 0.0647 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7958 1.1658 2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7642 0.2236 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2111 1.5057 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7159 1.6474 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0206 2.8815 -0.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8114 4.1548 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 2.6116 -1.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6562 3.5882 -2.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4262 4.7861 -2.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 5.7857 -3.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7414 7.0938 -3.1307 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5123 7.5975 -1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 8.3905 -1.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1595 7.5582 -1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 7.2439 -0.3342 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3540 7.5672 -0.0843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9834 7.1872 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 7.9795 0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2819 8.5262 1.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3396 9.0840 -0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4320 10.1965 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 5.2859 -4.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7887 6.2334 -5.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 3.9705 -5.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7953 3.4445 -6.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 2.9537 -3.9480 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0234 1.7886 -4.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5303 3.0155 0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3819 3.5159 1.7673 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1647 2.8064 2.3886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4489 2.1079 1.2153 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5452 3.2095 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 1.7503 0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0916 1.2104 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 1.6711 -2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 0.0021 -0.8695 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0472 0.2116 0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0002 -0.9701 0.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3168 -2.3038 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 -1.3016 -1.0748 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6997 -0.3157 -1.5383 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8661 -0.2665 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3946 -1.5968 -0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 -1.6983 -0.6991 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0829 -1.3790 -2.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2762 -1.9650 -2.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8884 -3.0882 -3.6190 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3513 -2.5230 -4.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 -2.2152 -4.7494 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2101 -3.1549 -5.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -2.8282 -6.9190 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4230 -1.5113 -7.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0577 -1.7663 -7.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -0.6109 -5.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2206 0.7507 -6.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7771 -0.7468 -5.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8184 0.1943 -4.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2963 -2.4185 -1.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7411 -1.2703 -0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6854 -3.4237 -0.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8184 -4.7446 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2027 -3.1416 -0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9798 -3.3768 1.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8469 -4.2028 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3025 -3.7935 2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1399 -4.5376 2.9824 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6163 -3.9608 4.3041 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4691 -4.6780 4.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -6.0379 3.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2894 -6.8315 3.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 -6.5424 1.8248 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5486 -7.9006 1.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3025 -5.6751 1.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8566 -6.1612 0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3853 0.2247 0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1529 1.7485 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 0.0462 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1316 -0.6213 1.3594 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5209 -0.1058 2.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4950 1.0254 2.5617 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6454 0.7588 1.5530 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5989 -0.2864 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5542 -1.5923 3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7308 -2.0663 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0731 -1.2683 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8762 1.3415 2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3035 2.1123 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4763 0.8854 3.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5717 -0.6519 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3644 1.4896 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7770 2.3643 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2293 0.7327 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 1.6719 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 4.1931 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2380 5.0574 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7525 4.2237 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6009 3.8153 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 5.9551 -3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8180 6.8958 -3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 7.8675 -3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 9.1172 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9651 6.1662 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 8.6350 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 7.0221 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 7.3897 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6374 7.3007 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5579 7.9254 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 9.4416 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 10.2984 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3048 5.1226 -5.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 5.7434 -6.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 4.1515 -5.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 2.5168 -6.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8720 2.6252 -4.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 1.6179 -3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 3.7568 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2626 3.3018 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 4.6027 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5164 3.5199 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 2.1142 3.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 4.1572 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 3.4578 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1762 2.9333 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2321 0.9370 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7332 -0.1476 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7925 -0.8684 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 1.0292 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0164 -2.3203 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0172 -3.1440 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 -2.5450 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1087 -2.2945 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -1.4067 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 0.6765 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -0.6713 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6277 0.4173 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3249 -0.9824 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7258 -1.1507 -3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 -3.8049 -3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7865 -3.6374 -3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 -2.3230 -3.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 -3.6578 -7.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2023 -2.7602 -7.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -1.0077 -8.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 -0.8888 -7.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6160 -0.8569 -5.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 1.2847 -5.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 -0.4481 -5.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 -0.1920 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1785 -2.8507 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2794 -0.7229 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2596 -3.4230 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2773 -5.3435 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5881 -3.8288 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 -4.0593 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 -4.4017 2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -2.9069 4.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 -4.0087 5.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 -4.2073 5.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1422 -6.2140 3.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 -6.3357 3.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3751 -6.5664 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7918 -8.3615 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 -5.7765 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 -7.1379 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 2.0204 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0258 2.2486 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 2.1953 1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4692 0.5173 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 0.5132 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 -1.0087 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 -1.5953 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 0.2188 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 -0.9513 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 1.2147 3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0254 1.9413 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 -0.8584 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0682 -1.0070 2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 0.1691 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
44 45 1 0 0 0 0
39 38 1 0 0 0 0
35 36 1 0 0 0 0
36 38 1 0 0 0 0
43 44 1 0 0 0 0
43 42 1 0 0 0 0
20 22 1 0 0 0 0
40 41 1 1 0 0 0
83 33 1 0 0 0 0
22 15 1 0 0 0 0
35 33 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
30 35 1 0 0 0 0
30 31 1 0 0 0 0
17 18 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
30 7 1 0 0 0 0
15 14 1 0 0 0 0
7 8 1 0 0 0 0
51 58 1 0 0 0 0
7 6 1 0 0 0 0
46 64 1 0 0 0 0
33 34 1 6 0 0 0
64 62 1 0 0 0 0
83 84 1 1 0 0 0
62 60 1 0 0 0 0
77 78 1 6 0 0 0
60 48 1 0 0 0 0
77 79 1 0 0 0 0
48 47 1 0 0 0 0
6 5 1 0 0 0 0
47 46 1 0 0 0 0
5 4 1 0 0 0 0
4 2 2 3 0 0 0
60 61 1 0 0 0 0
2 1 1 0 0 0 0
62 63 1 0 0 0 0
2 3 1 0 0 0 0
64 65 1 0 0 0 0
36 37 2 0 0 0 0
7 9 1 6 0 0 0
49 50 1 0 0 0 0
58 56 1 0 0 0 0
56 54 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
52 51 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
10 28 1 0 0 0 0
28 26 1 0 0 0 0
26 24 1 0 0 0 0
24 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
13 14 1 0 0 0 0
18 19 1 0 0 0 0
44 77 1 0 0 0 0
40 39 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
39 83 1 0 0 0 0
77 80 1 0 0 0 0
40 42 1 0 0 0 0
40 80 1 0 0 0 0
66 75 1 0 0 0 0
75 73 1 0 0 0 0
73 71 1 0 0 0 0
71 68 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
69 70 1 0 0 0 0
51 50 1 0 0 0 0
48 49 1 0 0 0 0
46 45 1 0 0 0 0
12 13 1 0 0 0 0
10 9 1 0 0 0 0
68 69 1 0 0 0 0
66 65 1 0 0 0 0
20108 1 1 0 0 0
22110 1 1 0 0 0
15103 1 6 0 0 0
17104 1 6 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
21109 1 0 0 0 0
23111 1 0 0 0 0
19107 1 0 0 0 0
51142 1 1 0 0 0
54145 1 6 0 0 0
55146 1 0 0 0 0
56147 1 1 0 0 0
57148 1 0 0 0 0
58149 1 6 0 0 0
59150 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
46138 1 1 0 0 0
60151 1 6 0 0 0
61152 1 0 0 0 0
62153 1 1 0 0 0
63154 1 0 0 0 0
64155 1 6 0 0 0
49140 1 0 0 0 0
49141 1 0 0 0 0
48139 1 6 0 0 0
43135 1 0 0 0 0
43136 1 0 0 0 0
44137 1 6 0 0 0
42133 1 0 0 0 0
42134 1 0 0 0 0
80173 1 1 0 0 0
81174 1 0 0 0 0
81175 1 0 0 0 0
39129 1 6 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
41132 1 0 0 0 0
82176 1 0 0 0 0
82177 1 0 0 0 0
35126 1 1 0 0 0
32121 1 0 0 0 0
32122 1 0 0 0 0
30118 1 6 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
34125 1 0 0 0 0
84178 1 0 0 0 0
84179 1 0 0 0 0
84180 1 0 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
78169 1 0 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
79172 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
4 91 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
10 99 1 1 0 0 0
24112 1 1 0 0 0
25113 1 0 0 0 0
26114 1 6 0 0 0
27115 1 0 0 0 0
28116 1 6 0 0 0
29117 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
12100 1 6 0 0 0
70160 1 0 0 0 0
66156 1 6 0 0 0
71161 1 1 0 0 0
72162 1 0 0 0 0
73163 1 6 0 0 0
74164 1 0 0 0 0
75165 1 1 0 0 0
76166 1 0 0 0 0
69158 1 0 0 0 0
69159 1 0 0 0 0
68157 1 6 0 0 0
M END
> <DATABASE_ID>
NP0041360
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C(=O)C([H])([H])[C@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H96O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(80-52)23-77-50-45(72)38(65)29(20-60)78-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(83-51-46(73)41(68)37(64)28(19-59)79-51)43(70)40(67)31(81-53)22-76-49-44(71)36(63)27(62)21-75-49/h10,25,27-53,59-60,62-74H,9,11-23H2,1-8H3/t25-,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-,55-,56+,57+,58-/m0/s1
> <INCHI_KEY>
LKCBPQHKMBMTNB-FISRQTNASA-N
> <FORMULA>
C58H96O26
> <MOLECULAR_WEIGHT>
1209.38
> <EXACT_MASS>
1208.618983211
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
126.25028143518558
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,7S,10R,11R,14S,15R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-[(2S)-2-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one
> <ALOGPS_LOGP>
0.47
> <JCHEM_LOGP>
-1.6760562856666679
> <ALOGPS_LOGS>
-2.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.08611446510941
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676650596001968
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428906265
> <JCHEM_POLAR_SURFACE_AREA>
412.8200000000001
> <JCHEM_REFRACTIVITY>
286.45220000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7S,10R,11R,14S,15R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-[(2S)-2-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041360 (chikusetsusaponin FH2)
RDKit 3D
180188 0 0 0 0 0 0 0 0999 V2000
-8.9826 -1.2921 2.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4659 0.0647 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7958 1.1658 2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7642 0.2236 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2111 1.5057 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 1.6474 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0206 2.8815 -0.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8114 4.1548 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1039 2.6116 -1.5928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6562 3.5882 -2.5426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4262 4.7861 -2.4725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 5.7857 -3.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7414 7.0938 -3.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5123 7.5975 -1.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3314 8.3905 -1.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1595 7.5582 -1.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8257 7.2439 -0.3342 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3540 7.5672 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 7.1872 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 7.9795 0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2819 8.5262 1.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3396 9.0840 -0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4320 10.1965 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 5.2859 -4.8329 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7887 6.2334 -5.8063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 3.9705 -5.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7953 3.4445 -6.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 2.9537 -3.9480 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0234 1.7886 -4.1802 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5303 3.0155 0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3819 3.5159 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 2.8064 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 2.1079 1.2153 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5452 3.2095 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 1.7503 0.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0916 1.2104 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 1.6711 -2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1686 0.0021 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 0.2116 0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0002 -0.9701 0.3064 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3168 -2.3038 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 -1.3016 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 -0.3157 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 -0.2665 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3946 -1.5968 -0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 -1.6983 -0.6991 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0829 -1.3790 -2.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2762 -1.9650 -2.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8884 -3.0882 -3.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3513 -2.5230 -4.8207 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 -2.2152 -4.7494 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2101 -3.1549 -5.5277 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -2.8282 -6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -1.5113 -7.1681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0577 -1.7663 -7.5262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 -0.6109 -5.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2206 0.7507 -6.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7771 -0.7468 -5.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8184 0.1943 -4.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2963 -2.4185 -1.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7411 -1.2703 -0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6854 -3.4237 -0.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8184 -4.7446 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2027 -3.1416 -0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0041360 (chikusetsusaponin FH2)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 C UNK 0 -8.983 -1.292 2.253 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.466 0.065 1.851 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.796 1.166 2.821 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.764 0.224 0.712 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.211 1.506 0.147 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.716 1.647 0.473 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.021 2.882 -0.180 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.811 4.155 0.190 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.104 2.612 -1.593 0.00 0.00 O+0 HETATM 10 C UNK 0 -4.656 3.588 -2.543 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.426 4.786 -2.473 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.983 5.786 -3.406 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.741 7.094 -3.131 0.00 0.00 C+0 HETATM 14 O UNK 0 -5.512 7.598 -1.806 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.331 8.390 -1.690 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.159 7.558 -1.698 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.826 7.244 -0.334 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.354 7.567 -0.084 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.983 7.187 1.242 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.820 7.979 0.576 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.282 8.526 1.780 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.340 9.084 -0.327 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.432 10.197 -0.285 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.233 5.286 -4.833 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.789 6.233 -5.806 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.481 3.970 -5.034 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.795 3.445 -6.335 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.833 2.954 -3.948 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.023 1.789 -4.180 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.530 3.015 0.303 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.382 3.516 1.767 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.165 2.806 2.389 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.449 2.108 1.215 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.545 3.209 0.558 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.653 1.750 0.301 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.092 1.210 -0.997 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.387 1.671 -2.097 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.169 0.002 -0.870 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.047 0.212 0.189 0.00 0.00 C+0 HETATM 40 C UNK 0 1.000 -0.970 0.306 0.00 0.00 C+0 HETATM 41 C UNK 0 0.317 -2.304 0.724 0.00 0.00 C+0 HETATM 42 C UNK 0 1.640 -1.302 -1.075 0.00 0.00 C+0 HETATM 43 C UNK 0 2.700 -0.316 -1.538 0.00 0.00 C+0 HETATM 44 C UNK 0 3.866 -0.267 -0.551 0.00 0.00 C+0 HETATM 45 O UNK 0 4.395 -1.597 -0.473 0.00 0.00 O+0 HETATM 46 C UNK 0 5.811 -1.698 -0.699 0.00 0.00 C+0 HETATM 47 O UNK 0 6.083 -1.379 -2.072 0.00 0.00 O+0 HETATM 48 C UNK 0 7.276 -1.965 -2.635 0.00 0.00 C+0 HETATM 49 C UNK 0 6.888 -3.088 -3.619 0.00 0.00 C+0 HETATM 50 O UNK 0 6.351 -2.523 -4.821 0.00 0.00 O+0 HETATM 51 C UNK 0 4.956 -2.215 -4.749 0.00 0.00 C+0 HETATM 52 O UNK 0 4.210 -3.155 -5.528 0.00 0.00 O+0 HETATM 53 C UNK 0 4.172 -2.828 -6.919 0.00 0.00 C+0 HETATM 54 C UNK 0 3.423 -1.511 -7.168 0.00 0.00 C+0 HETATM 55 O UNK 0 2.058 -1.766 -7.526 0.00 0.00 O+0 HETATM 56 C UNK 0 3.442 -0.611 -5.929 0.00 0.00 C+0 HETATM 57 O UNK 0 3.221 0.751 -6.329 0.00 0.00 O+0 HETATM 58 C UNK 0 4.777 -0.747 -5.210 0.00 0.00 C+0 HETATM 59 O UNK 0 4.818 0.194 -4.120 0.00 0.00 O+0 HETATM 60 C UNK 0 8.296 -2.418 -1.581 0.00 0.00 C+0 HETATM 61 O UNK 0 8.741 -1.270 -0.841 0.00 0.00 O+0 HETATM 62 C UNK 0 7.685 -3.424 -0.605 0.00 0.00 C+0 HETATM 63 O UNK 0 7.818 -4.745 -1.158 0.00 0.00 O+0 HETATM 64 C UNK 0 6.203 -3.142 -0.323 0.00 0.00 C+0 HETATM 65 O UNK 0 5.980 -3.377 1.083 0.00 0.00 O+0 HETATM 66 C UNK 0 4.847 -4.203 1.350 0.00 0.00 C+0 HETATM 67 O UNK 0 4.303 -3.793 2.611 0.00 0.00 O+0 HETATM 68 C UNK 0 3.140 -4.538 2.982 0.00 0.00 C+0 HETATM 69 C UNK 0 2.616 -3.961 4.304 0.00 0.00 C+0 HETATM 70 O UNK 0 1.469 -4.678 4.753 0.00 0.00 O+0 HETATM 71 C UNK 0 3.459 -6.038 3.114 0.00 0.00 C+0 HETATM 72 O UNK 0 2.289 -6.832 3.347 0.00 0.00 O+0 HETATM 73 C UNK 0 4.108 -6.542 1.825 0.00 0.00 C+0 HETATM 74 O UNK 0 4.549 -7.901 1.984 0.00 0.00 O+0 HETATM 75 C UNK 0 5.303 -5.675 1.435 0.00 0.00 C+0 HETATM 76 O UNK 0 5.857 -6.161 0.198 0.00 0.00 O+0 HETATM 77 C UNK 0 3.385 0.225 0.851 0.00 0.00 C+0 HETATM 78 C UNK 0 3.153 1.749 0.767 0.00 0.00 C+0 HETATM 79 C UNK 0 4.553 0.046 1.863 0.00 0.00 C+0 HETATM 80 C UNK 0 2.132 -0.621 1.359 0.00 0.00 C+0 HETATM 81 C UNK 0 1.521 -0.106 2.687 0.00 0.00 C+0 HETATM 82 C UNK 0 0.495 1.025 2.562 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.645 0.759 1.553 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.599 -0.286 2.218 0.00 0.00 C+0 HETATM 85 H UNK 0 -8.554 -1.592 3.214 0.00 0.00 H+0 HETATM 86 H UNK 0 -8.731 -2.066 1.520 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.073 -1.268 2.349 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.876 1.341 2.838 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.303 2.112 2.586 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.476 0.885 3.831 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.572 -0.652 0.092 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.364 1.490 -0.939 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.777 2.364 0.518 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.229 0.733 0.110 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.592 1.672 1.562 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.050 4.193 1.258 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.238 5.057 -0.042 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.753 4.224 -0.366 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.601 3.815 -2.366 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.911 5.955 -3.260 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.818 6.896 -3.187 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.512 7.867 -3.872 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.262 9.117 -2.507 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.965 6.166 -0.199 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.153 8.635 -0.219 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.723 7.022 -0.795 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.033 7.390 1.324 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.637 7.301 0.845 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.558 7.925 2.060 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.328 9.442 -0.022 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.219 10.298 0.666 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.305 5.123 -5.002 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.793 5.743 -6.655 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.398 4.152 -5.048 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.479 2.517 -6.307 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.872 2.625 -4.075 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.521 1.618 -3.351 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.054 3.757 -0.346 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.263 3.302 2.380 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.241 4.603 1.780 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.516 3.520 2.910 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.525 2.114 3.152 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.078 4.157 0.423 0.00 0.00 H+0 HETATM 124 H UNK 0 0.317 3.458 1.182 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.176 2.933 -0.433 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.232 0.937 0.745 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.733 -0.148 -1.862 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.793 -0.868 -0.652 0.00 0.00 H+0 HETATM 129 H UNK 0 0.546 1.029 -0.222 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.016 -2.320 1.759 0.00 0.00 H+0 HETATM 131 H UNK 0 1.017 -3.144 0.641 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.536 -2.545 0.083 0.00 0.00 H+0 HETATM 133 H UNK 0 2.109 -2.295 -1.032 0.00 0.00 H+0 HETATM 134 H UNK 0 0.879 -1.407 -1.854 0.00 0.00 H+0 HETATM 135 H UNK 0 2.272 0.677 -1.708 0.00 0.00 H+0 HETATM 136 H UNK 0 3.064 -0.671 -2.507 0.00 0.00 H+0 HETATM 137 H UNK 0 4.628 0.417 -0.949 0.00 0.00 H+0 HETATM 138 H UNK 0 6.325 -0.982 -0.049 0.00 0.00 H+0 HETATM 139 H UNK 0 7.726 -1.151 -3.217 0.00 0.00 H+0 HETATM 140 H UNK 0 6.177 -3.805 -3.197 0.00 0.00 H+0 HETATM 141 H UNK 0 7.787 -3.637 -3.920 0.00 0.00 H+0 HETATM 142 H UNK 0 4.583 -2.323 -3.726 0.00 0.00 H+0 HETATM 143 H UNK 0 3.685 -3.658 -7.442 0.00 0.00 H+0 HETATM 144 H UNK 0 5.202 -2.760 -7.287 0.00 0.00 H+0 HETATM 145 H UNK 0 3.864 -1.008 -8.036 0.00 0.00 H+0 HETATM 146 H UNK 0 1.634 -0.889 -7.590 0.00 0.00 H+0 HETATM 147 H UNK 0 2.616 -0.857 -5.250 0.00 0.00 H+0 HETATM 148 H UNK 0 3.502 1.285 -5.558 0.00 0.00 H+0 HETATM 149 H UNK 0 5.594 -0.448 -5.878 0.00 0.00 H+0 HETATM 150 H UNK 0 5.395 -0.192 -3.427 0.00 0.00 H+0 HETATM 151 H UNK 0 9.178 -2.851 -2.068 0.00 0.00 H+0 HETATM 152 H UNK 0 9.279 -0.723 -1.441 0.00 0.00 H+0 HETATM 153 H UNK 0 8.260 -3.423 0.329 0.00 0.00 H+0 HETATM 154 H UNK 0 7.277 -5.343 -0.594 0.00 0.00 H+0 HETATM 155 H UNK 0 5.588 -3.829 -0.919 0.00 0.00 H+0 HETATM 156 H UNK 0 4.079 -4.059 0.579 0.00 0.00 H+0 HETATM 157 H UNK 0 2.357 -4.402 2.226 0.00 0.00 H+0 HETATM 158 H UNK 0 2.349 -2.907 4.174 0.00 0.00 H+0 HETATM 159 H UNK 0 3.388 -4.009 5.080 0.00 0.00 H+0 HETATM 160 H UNK 0 1.141 -4.207 5.543 0.00 0.00 H+0 HETATM 161 H UNK 0 4.142 -6.214 3.954 0.00 0.00 H+0 HETATM 162 H UNK 0 1.743 -6.336 3.997 0.00 0.00 H+0 HETATM 163 H UNK 0 3.375 -6.566 1.008 0.00 0.00 H+0 HETATM 164 H UNK 0 3.792 -8.361 2.403 0.00 0.00 H+0 HETATM 165 H UNK 0 6.099 -5.777 2.182 0.00 0.00 H+0 HETATM 166 H UNK 0 5.858 -7.138 0.304 0.00 0.00 H+0 HETATM 167 H UNK 0 2.299 2.020 0.149 0.00 0.00 H+0 HETATM 168 H UNK 0 4.026 2.249 0.328 0.00 0.00 H+0 HETATM 169 H UNK 0 3.024 2.195 1.757 0.00 0.00 H+0 HETATM 170 H UNK 0 5.469 0.517 1.490 0.00 0.00 H+0 HETATM 171 H UNK 0 4.337 0.513 2.829 0.00 0.00 H+0 HETATM 172 H UNK 0 4.770 -1.009 2.054 0.00 0.00 H+0 HETATM 173 H UNK 0 2.576 -1.595 1.619 0.00 0.00 H+0 HETATM 174 H UNK 0 2.306 0.219 3.377 0.00 0.00 H+0 HETATM 175 H UNK 0 1.052 -0.951 3.203 0.00 0.00 H+0 HETATM 176 H UNK 0 0.067 1.215 3.556 0.00 0.00 H+0 HETATM 177 H UNK 0 1.025 1.941 2.314 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.180 -0.858 1.491 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.068 -1.007 2.842 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.317 0.169 2.901 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 4 1 3 CONECT 3 2 88 89 90 CONECT 4 5 2 91 CONECT 5 6 4 92 93 CONECT 6 7 5 94 95 CONECT 7 30 8 6 9 CONECT 8 7 96 97 98 CONECT 9 7 10 CONECT 10 28 11 9 99 CONECT 11 12 10 CONECT 12 24 11 13 100 CONECT 13 14 12 101 102 CONECT 14 15 13 CONECT 15 22 16 14 103 CONECT 16 15 17 CONECT 17 16 20 18 104 CONECT 18 17 19 105 106 CONECT 19 18 107 CONECT 20 22 17 21 108 CONECT 21 20 109 CONECT 22 20 15 23 110 CONECT 23 22 111 CONECT 24 26 12 25 112 CONECT 25 24 113 CONECT 26 28 24 27 114 CONECT 27 26 115 CONECT 28 10 26 29 116 CONECT 29 28 117 CONECT 30 35 31 7 118 CONECT 31 32 30 119 120 CONECT 32 33 31 121 122 CONECT 33 83 35 32 34 CONECT 34 33 123 124 125 CONECT 35 36 33 30 126 CONECT 36 35 38 37 CONECT 37 36 CONECT 38 39 36 127 128 CONECT 39 38 40 83 129 CONECT 40 41 39 42 80 CONECT 41 40 130 131 132 CONECT 42 43 40 133 134 CONECT 43 44 42 135 136 CONECT 44 45 43 77 137 CONECT 45 44 46 CONECT 46 64 47 45 138 CONECT 47 48 46 CONECT 48 60 47 49 139 CONECT 49 50 48 140 141 CONECT 50 49 51 CONECT 51 58 52 50 142 CONECT 52 53 51 CONECT 53 54 52 143 144 CONECT 54 56 53 55 145 CONECT 55 54 146 CONECT 56 58 54 57 147 CONECT 57 56 148 CONECT 58 51 56 59 149 CONECT 59 58 150 CONECT 60 62 48 61 151 CONECT 61 60 152 CONECT 62 64 60 63 153 CONECT 63 62 154 CONECT 64 46 62 65 155 CONECT 65 64 66 CONECT 66 75 67 65 156 CONECT 67 68 66 CONECT 68 71 67 69 157 CONECT 69 70 68 158 159 CONECT 70 69 160 CONECT 71 73 68 72 161 CONECT 72 71 162 CONECT 73 75 71 74 163 CONECT 74 73 164 CONECT 75 66 73 76 165 CONECT 76 75 166 CONECT 77 78 79 44 80 CONECT 78 77 167 168 169 CONECT 79 77 170 171 172 CONECT 80 81 77 40 173 CONECT 81 80 82 174 175 CONECT 82 81 83 176 177 CONECT 83 33 84 82 39 CONECT 84 83 178 179 180 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 3 CONECT 90 3 CONECT 91 4 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 6 CONECT 96 8 CONECT 97 8 CONECT 98 8 CONECT 99 10 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 15 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 19 CONECT 108 20 CONECT 109 21 CONECT 110 22 CONECT 111 23 CONECT 112 24 CONECT 113 25 CONECT 114 26 CONECT 115 27 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 32 CONECT 122 32 CONECT 123 34 CONECT 124 34 CONECT 125 34 CONECT 126 35 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 41 CONECT 131 41 CONECT 132 41 CONECT 133 42 CONECT 134 42 CONECT 135 43 CONECT 136 43 CONECT 137 44 CONECT 138 46 CONECT 139 48 CONECT 140 49 CONECT 141 49 CONECT 142 51 CONECT 143 53 CONECT 144 53 CONECT 145 54 CONECT 146 55 CONECT 147 56 CONECT 148 57 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 64 CONECT 156 66 CONECT 157 68 CONECT 158 69 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 75 CONECT 166 76 CONECT 167 78 CONECT 168 78 CONECT 169 78 CONECT 170 79 CONECT 171 79 CONECT 172 79 CONECT 173 80 CONECT 174 81 CONECT 175 81 CONECT 176 82 CONECT 177 82 CONECT 178 84 CONECT 179 84 CONECT 180 84 MASTER 0 0 0 0 0 0 0 0 180 0 376 0 END SMILES for NP0041360 (chikusetsusaponin FH2)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C(=O)C([H])([H])[C@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0041360 (chikusetsusaponin FH2)InChI=1S/C58H96O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(80-52)23-77-50-45(72)38(65)29(20-60)78-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(83-51-46(73)41(68)37(64)28(19-59)79-51)43(70)40(67)31(81-53)22-76-49-44(71)36(63)27(62)21-75-49/h10,25,27-53,59-60,62-74H,9,11-23H2,1-8H3/t25-,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-,55-,56+,57+,58-/m0/s1 3D Structure for NP0041360 (chikusetsusaponin FH2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H96O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1209.3800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1208.61898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,5S,7S,10R,11R,14S,15R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-[(2S)-2-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,5S,7S,10R,11R,14S,15R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-[(2S)-2-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C(=O)C([H])([H])[C@]3([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H96O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(80-52)23-77-50-45(72)38(65)29(20-60)78-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(83-51-46(73)41(68)37(64)28(19-59)79-51)43(70)40(67)31(81-53)22-76-49-44(71)36(63)27(62)21-75-49/h10,25,27-53,59-60,62-74H,9,11-23H2,1-8H3/t25-,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-,55-,56+,57+,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LKCBPQHKMBMTNB-FISRQTNASA-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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