Showing NP-Card for Conyzasaponin M (NP0026786)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:35:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026786 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Conyzasaponin M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Conyzasaponin M is found in Conyza blinii. Conyzasaponin M was first documented in 2003 (Su, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026786 (Conyzasaponin M)
Mrv1652306192120353D
209220 0 0 0 0 999 V2000
-3.9240 4.9985 -4.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 4.1412 -4.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5543 5.0097 -5.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 4.3515 -5.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0899 3.8330 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 4.6901 -2.6254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1040 3.7823 -1.3746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1547 3.6017 -0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 2.5854 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 1.8915 -2.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 2.4554 -0.3925 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2655 3.3012 -1.2039 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6112 3.5098 -0.5141 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4815 4.0782 0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9865 5.5370 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 4.0682 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 3.1885 1.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1456 2.9621 1.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2629 2.0740 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 2.6539 2.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 1.9397 3.8246 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5078 0.3932 3.6784 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7215 -0.2990 4.3986 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0874 0.2092 3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 0.0874 5.9104 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2185 -0.6881 6.7849 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1407 -0.1952 8.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 -2.1956 6.7095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4734 -2.4669 7.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -2.6065 8.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1767 -1.3259 8.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -1.0578 8.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7810 0.4666 8.8328 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1375 0.8472 9.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 -1.7657 7.7148 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6746 -1.3542 7.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2138 -3.2910 7.9189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3484 -3.9620 6.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6706 -4.4139 6.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4782 -3.2832 5.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8014 -3.6528 5.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7831 -4.5334 4.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1012 -4.9361 3.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 -5.7837 4.6595 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8243 -6.5779 3.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5650 -5.4141 5.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8988 -6.6216 5.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 -3.7056 8.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0551 -4.0117 9.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 -2.7190 5.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3021 -4.2047 5.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 -2.7478 4.9747 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3992 -3.4179 6.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 -1.8712 4.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4410 -2.2517 2.7336 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7427 -1.5692 2.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7975 -0.0268 2.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2892 0.5683 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 0.5471 1.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3997 0.0221 2.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 0.0770 0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6792 0.9694 -0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0280 4.3661 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 4.5136 -1.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3007 5.3878 -2.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1653 6.5197 -2.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 5.8788 -2.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8826 6.6995 -3.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 3.1946 -6.0636 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3205 3.6894 -7.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 2.2092 -5.8142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4963 1.1987 -6.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 0.3069 -6.9185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6645 0.8915 -7.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -0.1195 -8.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5016 -1.4359 -8.2212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2427 -2.0932 -7.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -2.4150 -9.3849 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6900 -2.7821 -9.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 -0.9556 -7.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4213 -1.9553 -6.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 2.9629 -5.7683 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7753 2.0774 -5.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 1.3625 -6.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5683 2.1036 -6.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8158 1.6927 -6.2413 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1382 0.2253 -6.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7844 0.1517 -7.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -0.6656 -6.5950 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1827 -1.9711 -6.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 -2.8832 -7.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0127 -2.5173 -7.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9063 -3.4648 -6.7695 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0804 -4.2619 -5.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0066 -3.5364 -4.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6910 -5.6260 -5.4525 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9338 -5.4558 -4.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7136 -4.2956 -6.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6473 -5.2883 -7.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 -0.0211 -5.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6054 -0.8268 -5.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 4.4188 -4.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 5.4423 -5.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 5.8305 -4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.7543 -3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 5.0861 -5.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 5.0750 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 2.7988 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 4.2828 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 2.8333 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 2.5519 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2265 4.1772 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 5.6400 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 5.9451 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6834 6.1738 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2801 3.0531 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5831 4.6848 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8199 4.4587 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3796 3.6331 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 2.2280 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 3.9539 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 3.7378 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 2.3799 3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 2.1966 4.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 0.0464 4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -0.0459 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 -0.2458 4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 1.2908 3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 -0.0713 6.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 1.1626 6.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2461 -0.4894 6.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 -0.3937 8.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -2.7392 7.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -2.9140 8.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -1.4084 9.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 0.8724 7.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 0.9496 9.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6800 0.2338 8.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -1.4862 6.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 -1.8730 6.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -3.6161 8.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -4.9219 7.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 -2.7350 5.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3105 -4.1469 6.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3433 -3.9970 3.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5857 -4.1369 3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4708 -6.4253 5.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7347 -6.6721 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9621 -4.9821 4.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 -7.2146 4.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 -4.6209 8.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 -4.8742 9.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -4.7054 4.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -4.7806 6.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -4.2864 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -1.7525 4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -3.2998 4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -3.4181 5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -2.2015 4.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 -2.0246 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 -3.3351 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 -1.8390 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -2.0238 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -0.1057 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 1.5263 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 0.7456 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -1.0635 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 0.4646 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3943 0.2506 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 -0.0286 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -0.9389 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 0.8475 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 0.5971 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 3.5168 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 4.9449 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 4.8282 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 7.1240 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 6.5480 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 6.9168 -3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 2.6807 -5.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1812 2.9030 -7.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 1.6903 -4.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 0.0580 -5.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 0.2055 -9.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -0.1536 -8.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -2.6241 -6.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 -1.9835 -10.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 -3.3352 -9.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 -3.0130 -9.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 -0.7074 -8.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -1.5942 -6.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 3.3312 -6.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 1.2153 -7.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5883 2.3547 -6.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7807 1.8482 -5.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8697 -0.1389 -5.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0874 -0.7765 -7.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -0.7856 -7.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0380 -2.8589 -7.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3106 -4.0951 -7.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7231 -2.9055 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5448 -2.6920 -4.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8758 -6.2162 -6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0353 -6.2014 -4.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7474 -4.8122 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 -4.4503 -5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3134 -6.1102 -7.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 0.0642 -4.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -0.3723 -4.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
76 78 1 0 0 0 0
80 81 1 0 0 0 0
71 69 1 0 0 0 0
71 82 1 0 0 0 0
2 82 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 69 1 0 0 0 0
48 37 1 0 0 0 0
48 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 35 1 0 0 0 0
35 37 1 0 0 0 0
30 29 1 0 0 0 0
48 49 1 0 0 0 0
26 28 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
82 83 1 0 0 0 0
71 72 1 0 0 0 0
26 25 1 0 0 0 0
28 50 1 0 0 0 0
50 54 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
78 79 1 0 0 0 0
76 80 1 0 0 0 0
73 72 1 0 0 0 0
100 84 1 0 0 0 0
23 22 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
22 57 1 0 0 0 0
100 89 1 0 0 0 0
87 89 1 0 0 0 0
87 86 1 0 0 0 0
86 85 1 0 0 0 0
22 21 1 0 0 0 0
57 59 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
85 84 1 0 0 0 0
23 24 1 6 0 0 0
6 67 1 0 0 0 0
50 51 1 1 0 0 0
28 29 1 0 0 0 0
67 65 1 0 0 0 0
50 52 1 0 0 0 0
65 64 1 0 0 0 0
22125 1 1 0 0 0
64 63 1 0 0 0 0
57 58 1 6 0 0 0
19 59 1 0 0 0 0
63 7 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
19 18 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 11 1 0 0 0 0
18 11 1 0 0 0 0
67 68 1 0 0 0 0
65 66 1 0 0 0 0
87 88 1 0 0 0 0
89 90 1 0 0 0 0
100101 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
73 80 1 0 0 0 0
26 27 1 0 0 0 0
73 74 1 0 0 0 0
14 15 1 6 0 0 0
91 90 1 0 0 0 0
11 9 1 6 0 0 0
74 75 1 0 0 0 0
14 16 1 0 0 0 0
9 8 1 0 0 0 0
9 10 2 0 0 0 0
76 77 1 1 0 0 0
52 53 1 0 0 0 0
46 44 1 0 0 0 0
59 60 1 1 0 0 0
46 39 1 0 0 0 0
33 34 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 44 1 0 0 0 0
39 38 1 0 0 0 0
94 98 1 0 0 0 0
91 98 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
94 95 1 1 0 0 0
94 96 1 0 0 0 0
98 99 1 0 0 0 0
46 47 1 0 0 0 0
96 97 1 0 0 0 0
76 75 1 0 0 0 0
39 40 1 0 0 0 0
94 93 1 0 0 0 0
84 83 1 0 0 0 0
69 70 1 0 0 0 0
6 5 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
32 33 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
80190 1 6 0 0 0
73183 1 1 0 0 0
75184 1 0 0 0 0
75185 1 0 0 0 0
77186 1 0 0 0 0
78187 1 0 0 0 0
78188 1 0 0 0 0
81191 1 0 0 0 0
79189 1 0 0 0 0
91199 1 6 0 0 0
84193 1 6 0 0 0
87196 1 1 0 0 0
88197 1 0 0 0 0
89198 1 6 0 0 0
100208 1 1 0 0 0
101209 1 0 0 0 0
86194 1 0 0 0 0
86195 1 0 0 0 0
70181 1 0 0 0 0
69180 1 6 0 0 0
2105 1 1 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
4106 1 6 0 0 0
82192 1 6 0 0 0
71182 1 1 0 0 0
68179 1 0 0 0 0
6107 1 1 0 0 0
64174 1 0 0 0 0
64175 1 0 0 0 0
7108 1 6 0 0 0
65176 1 6 0 0 0
66177 1 0 0 0 0
67178 1 1 0 0 0
45148 1 0 0 0 0
44147 1 1 0 0 0
43146 1 0 0 0 0
42145 1 6 0 0 0
39142 1 1 0 0 0
46149 1 6 0 0 0
47150 1 0 0 0 0
41143 1 0 0 0 0
41144 1 0 0 0 0
37141 1 1 0 0 0
36140 1 0 0 0 0
35139 1 6 0 0 0
30134 1 1 0 0 0
48151 1 6 0 0 0
49152 1 0 0 0 0
33136 1 0 0 0 0
33137 1 0 0 0 0
32135 1 1 0 0 0
26131 1 6 0 0 0
28133 1 1 0 0 0
25129 1 0 0 0 0
25130 1 0 0 0 0
54159 1 1 0 0 0
55160 1 0 0 0 0
55161 1 0 0 0 0
56162 1 0 0 0 0
56163 1 0 0 0 0
20122 1 0 0 0 0
21123 1 0 0 0 0
21124 1 0 0 0 0
24126 1 0 0 0 0
24127 1 0 0 0 0
24128 1 0 0 0 0
51153 1 0 0 0 0
51154 1 0 0 0 0
51155 1 0 0 0 0
52156 1 0 0 0 0
52157 1 0 0 0 0
58164 1 0 0 0 0
58165 1 0 0 0 0
58166 1 0 0 0 0
61170 1 0 0 0 0
61171 1 0 0 0 0
62172 1 0 0 0 0
62173 1 0 0 0 0
18121 1 6 0 0 0
12109 1 0 0 0 0
12110 1 0 0 0 0
13111 1 0 0 0 0
13112 1 0 0 0 0
17119 1 0 0 0 0
17120 1 0 0 0 0
27132 1 0 0 0 0
15113 1 0 0 0 0
15114 1 0 0 0 0
15115 1 0 0 0 0
16116 1 0 0 0 0
16117 1 0 0 0 0
16118 1 0 0 0 0
53158 1 0 0 0 0
60167 1 0 0 0 0
60168 1 0 0 0 0
60169 1 0 0 0 0
34138 1 0 0 0 0
98206 1 1 0 0 0
93200 1 0 0 0 0
93201 1 0 0 0 0
95202 1 0 0 0 0
96203 1 0 0 0 0
96204 1 0 0 0 0
99207 1 0 0 0 0
97205 1 0 0 0 0
M END
3D MOL for NP0026786 (Conyzasaponin M)
RDKit 3D
209220 0 0 0 0 0 0 0 0999 V2000
-3.9240 4.9985 -4.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 4.1412 -4.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5543 5.0097 -5.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 4.3515 -5.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0899 3.8330 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 4.6901 -2.6254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1040 3.7823 -1.3746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1547 3.6017 -0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 2.5854 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 1.8915 -2.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 2.4554 -0.3925 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2655 3.3012 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6112 3.5098 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 4.0782 0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9865 5.5370 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 4.0682 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 3.1885 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 2.9621 1.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2629 2.0740 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 2.6539 2.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 1.9397 3.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 0.3932 3.6784 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7215 -0.2990 4.3986 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0874 0.2092 3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 0.0874 5.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2185 -0.6881 6.7849 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1407 -0.1952 8.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 -2.1956 6.7095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4734 -2.4669 7.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -2.6065 8.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1767 -1.3259 8.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -1.0578 8.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7810 0.4666 8.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 0.8472 9.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 -1.7657 7.7148 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6746 -1.3542 7.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2138 -3.2910 7.9189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3484 -3.9620 6.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6706 -4.4139 6.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4782 -3.2832 5.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8014 -3.6528 5.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7831 -4.5334 4.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1012 -4.9361 3.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 -5.7837 4.6595 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8243 -6.5779 3.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5650 -5.4141 5.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8988 -6.6216 5.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 -3.7056 8.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0551 -4.0117 9.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 -2.7190 5.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3021 -4.2047 5.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 -2.7478 4.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 -3.4179 6.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 -1.8712 4.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4410 -2.2517 2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -1.5692 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7975 -0.0268 2.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2892 0.5683 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 0.5471 1.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3997 0.0221 2.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 0.0770 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 0.9694 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 4.3661 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 4.5136 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 5.3878 -2.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1653 6.5197 -2.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 5.8788 -2.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8826 6.6995 -3.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 3.1946 -6.0636 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3205 3.6894 -7.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 2.2092 -5.8142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4963 1.1987 -6.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 0.3069 -6.9185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6645 0.8915 -7.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -0.1195 -8.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -1.4359 -8.2212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2427 -2.0932 -7.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -2.4150 -9.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 -2.7821 -9.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 -0.9556 -7.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4213 -1.9553 -6.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 2.9629 -5.7683 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7753 2.0774 -5.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 1.3625 -6.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5683 2.1036 -6.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8158 1.6927 -6.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1382 0.2253 -6.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7844 0.1517 -7.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -0.6656 -6.5950 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1827 -1.9711 -6.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 -2.8832 -7.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0127 -2.5173 -7.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9063 -3.4648 -6.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0804 -4.2619 -5.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0066 -3.5364 -4.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6910 -5.6260 -5.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9338 -5.4558 -4.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7136 -4.2956 -6.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6473 -5.2883 -7.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 -0.0211 -5.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6054 -0.8268 -5.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 4.4188 -4.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 5.4423 -5.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 5.8305 -4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.7543 -3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 5.0861 -5.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 5.0750 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 2.7988 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 4.2828 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 2.8333 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 2.5519 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2265 4.1772 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 5.6400 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 5.9451 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6834 6.1738 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2801 3.0531 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5831 4.6848 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8199 4.4587 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3796 3.6331 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 2.2280 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 3.9539 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 3.7378 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 2.3799 3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 2.1966 4.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 0.0464 4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -0.0459 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 -0.2458 4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 1.2908 3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 -0.0713 6.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 1.1626 6.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2461 -0.4894 6.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 -0.3937 8.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -2.7392 7.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -2.9140 8.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -1.4084 9.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 0.8724 7.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 0.9496 9.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6800 0.2338 8.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -1.4862 6.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 -1.8730 6.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -3.6161 8.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -4.9219 7.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 -2.7350 5.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3105 -4.1469 6.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3433 -3.9970 3.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5857 -4.1369 3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4708 -6.4253 5.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7347 -6.6721 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9621 -4.9821 4.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 -7.2146 4.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 -4.6209 8.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 -4.8742 9.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -4.7054 4.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -4.7806 6.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -4.2864 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -1.7525 4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -3.2998 4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -3.4181 5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -2.2015 4.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 -2.0246 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 -3.3351 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 -1.8390 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -2.0238 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -0.1057 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 1.5263 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 0.7456 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -1.0635 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 0.4646 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3943 0.2506 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 -0.0286 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -0.9389 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 0.8475 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 0.5971 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 3.5168 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 4.9449 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 4.8282 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 7.1240 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 6.5480 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 6.9168 -3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 2.6807 -5.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1812 2.9030 -7.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 1.6903 -4.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 0.0580 -5.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 0.2055 -9.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -0.1536 -8.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -2.6241 -6.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 -1.9835 -10.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 -3.3352 -9.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 -3.0130 -9.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 -0.7074 -8.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -1.5942 -6.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 3.3312 -6.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 1.2153 -7.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5883 2.3547 -6.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7807 1.8482 -5.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8697 -0.1389 -5.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0874 -0.7765 -7.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -0.7856 -7.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0380 -2.8589 -7.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3106 -4.0951 -7.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7231 -2.9055 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5448 -2.6920 -4.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8758 -6.2162 -6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0353 -6.2014 -4.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7474 -4.8122 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 -4.4503 -5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3134 -6.1102 -7.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 0.0642 -4.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -0.3723 -4.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
76 78 1 0
80 81 1 0
71 69 1 0
71 82 1 0
2 82 1 0
2 3 1 0
3 4 1 0
4 69 1 0
48 37 1 0
48 30 1 0
30 31 1 0
31 32 1 0
32 35 1 0
35 37 1 0
30 29 1 0
48 49 1 0
26 28 1 0
4 5 1 0
2 1 1 0
82 83 1 0
71 72 1 0
26 25 1 0
28 50 1 0
50 54 1 0
23 25 1 0
23 54 1 0
78 79 1 0
76 80 1 0
73 72 1 0
100 84 1 0
23 22 1 0
54 55 1 0
55 56 1 0
56 57 1 0
22 57 1 0
100 89 1 0
87 89 1 0
87 86 1 0
86 85 1 0
22 21 1 0
57 59 1 0
19 20 2 0
20 21 1 0
85 84 1 0
23 24 1 6
6 67 1 0
50 51 1 1
28 29 1 0
67 65 1 0
50 52 1 0
65 64 1 0
22125 1 1
64 63 1 0
57 58 1 6
19 59 1 0
63 7 1 0
7 6 1 0
7 8 1 0
19 18 1 0
59 61 1 0
61 62 1 0
62 11 1 0
18 11 1 0
67 68 1 0
65 66 1 0
87 88 1 0
89 90 1 0
100101 1 0
18 17 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 17 1 0
73 80 1 0
26 27 1 0
73 74 1 0
14 15 1 6
91 90 1 0
11 9 1 6
74 75 1 0
14 16 1 0
9 8 1 0
9 10 2 0
76 77 1 1
52 53 1 0
46 44 1 0
59 60 1 1
46 39 1 0
33 34 1 0
40 41 1 0
41 42 1 0
42 44 1 0
39 38 1 0
94 98 1 0
91 98 1 0
91 92 1 0
92 93 1 0
94 95 1 1
94 96 1 0
98 99 1 0
46 47 1 0
96 97 1 0
76 75 1 0
39 40 1 0
94 93 1 0
84 83 1 0
69 70 1 0
6 5 1 0
44 45 1 0
42 43 1 0
32 33 1 0
35 36 1 0
37 38 1 0
80190 1 6
73183 1 1
75184 1 0
75185 1 0
77186 1 0
78187 1 0
78188 1 0
81191 1 0
79189 1 0
91199 1 6
84193 1 6
87196 1 1
88197 1 0
89198 1 6
100208 1 1
101209 1 0
86194 1 0
86195 1 0
70181 1 0
69180 1 6
2105 1 1
1102 1 0
1103 1 0
1104 1 0
4106 1 6
82192 1 6
71182 1 1
68179 1 0
6107 1 1
64174 1 0
64175 1 0
7108 1 6
65176 1 6
66177 1 0
67178 1 1
45148 1 0
44147 1 1
43146 1 0
42145 1 6
39142 1 1
46149 1 6
47150 1 0
41143 1 0
41144 1 0
37141 1 1
36140 1 0
35139 1 6
30134 1 1
48151 1 6
49152 1 0
33136 1 0
33137 1 0
32135 1 1
26131 1 6
28133 1 1
25129 1 0
25130 1 0
54159 1 1
55160 1 0
55161 1 0
56162 1 0
56163 1 0
20122 1 0
21123 1 0
21124 1 0
24126 1 0
24127 1 0
24128 1 0
51153 1 0
51154 1 0
51155 1 0
52156 1 0
52157 1 0
58164 1 0
58165 1 0
58166 1 0
61170 1 0
61171 1 0
62172 1 0
62173 1 0
18121 1 6
12109 1 0
12110 1 0
13111 1 0
13112 1 0
17119 1 0
17120 1 0
27132 1 0
15113 1 0
15114 1 0
15115 1 0
16116 1 0
16117 1 0
16118 1 0
53158 1 0
60167 1 0
60168 1 0
60169 1 0
34138 1 0
98206 1 1
93200 1 0
93201 1 0
95202 1 0
96203 1 0
96204 1 0
99207 1 0
97205 1 0
M END
3D SDF for NP0026786 (Conyzasaponin M)
Mrv1652306192120353D
209220 0 0 0 0 999 V2000
-3.9240 4.9985 -4.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 4.1412 -4.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5543 5.0097 -5.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 4.3515 -5.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0899 3.8330 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 4.6901 -2.6254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1040 3.7823 -1.3746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1547 3.6017 -0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 2.5854 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 1.8915 -2.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 2.4554 -0.3925 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2655 3.3012 -1.2039 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6112 3.5098 -0.5141 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4815 4.0782 0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9865 5.5370 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 4.0682 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 3.1885 1.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1456 2.9621 1.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2629 2.0740 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 2.6539 2.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 1.9397 3.8246 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5078 0.3932 3.6784 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7215 -0.2990 4.3986 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0874 0.2092 3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 0.0874 5.9104 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2185 -0.6881 6.7849 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1407 -0.1952 8.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 -2.1956 6.7095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4734 -2.4669 7.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -2.6065 8.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1767 -1.3259 8.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -1.0578 8.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7810 0.4666 8.8328 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1375 0.8472 9.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 -1.7657 7.7148 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6746 -1.3542 7.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2138 -3.2910 7.9189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3484 -3.9620 6.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6706 -4.4139 6.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4782 -3.2832 5.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8014 -3.6528 5.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7831 -4.5334 4.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1012 -4.9361 3.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 -5.7837 4.6595 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8243 -6.5779 3.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5650 -5.4141 5.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8988 -6.6216 5.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 -3.7056 8.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0551 -4.0117 9.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 -2.7190 5.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3021 -4.2047 5.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 -2.7478 4.9747 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3992 -3.4179 6.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 -1.8712 4.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4410 -2.2517 2.7336 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7427 -1.5692 2.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7975 -0.0268 2.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2892 0.5683 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 0.5471 1.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3997 0.0221 2.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 0.0770 0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6792 0.9694 -0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0280 4.3661 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 4.5136 -1.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3007 5.3878 -2.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1653 6.5197 -2.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 5.8788 -2.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8826 6.6995 -3.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 3.1946 -6.0636 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3205 3.6894 -7.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 2.2092 -5.8142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4963 1.1987 -6.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 0.3069 -6.9185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6645 0.8915 -7.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -0.1195 -8.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5016 -1.4359 -8.2212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2427 -2.0932 -7.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -2.4150 -9.3849 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6900 -2.7821 -9.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 -0.9556 -7.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4213 -1.9553 -6.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 2.9629 -5.7683 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7753 2.0774 -5.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 1.3625 -6.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5683 2.1036 -6.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8158 1.6927 -6.2413 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1382 0.2253 -6.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7844 0.1517 -7.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -0.6656 -6.5950 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1827 -1.9711 -6.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 -2.8832 -7.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0127 -2.5173 -7.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9063 -3.4648 -6.7695 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0804 -4.2619 -5.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0066 -3.5364 -4.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6910 -5.6260 -5.4525 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9338 -5.4558 -4.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7136 -4.2956 -6.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6473 -5.2883 -7.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 -0.0211 -5.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6054 -0.8268 -5.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 4.4188 -4.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 5.4423 -5.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 5.8305 -4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.7543 -3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 5.0861 -5.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 5.0750 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 2.7988 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 4.2828 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 2.8333 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 2.5519 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2265 4.1772 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 5.6400 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 5.9451 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6834 6.1738 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2801 3.0531 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5831 4.6848 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8199 4.4587 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3796 3.6331 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 2.2280 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 3.9539 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 3.7378 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 2.3799 3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 2.1966 4.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 0.0464 4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -0.0459 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 -0.2458 4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 1.2908 3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 -0.0713 6.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 1.1626 6.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2461 -0.4894 6.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 -0.3937 8.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -2.7392 7.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -2.9140 8.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -1.4084 9.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 0.8724 7.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 0.9496 9.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6800 0.2338 8.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -1.4862 6.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 -1.8730 6.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -3.6161 8.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -4.9219 7.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 -2.7350 5.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3105 -4.1469 6.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3433 -3.9970 3.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5857 -4.1369 3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4708 -6.4253 5.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7347 -6.6721 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9621 -4.9821 4.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 -7.2146 4.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 -4.6209 8.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 -4.8742 9.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -4.7054 4.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -4.7806 6.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -4.2864 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -1.7525 4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -3.2998 4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -3.4181 5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -2.2015 4.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 -2.0246 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 -3.3351 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 -1.8390 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -2.0238 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -0.1057 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 1.5263 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 0.7456 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -1.0635 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 0.4646 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3943 0.2506 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 -0.0286 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -0.9389 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 0.8475 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 0.5971 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 3.5168 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 4.9449 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 4.8282 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 7.1240 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 6.5480 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 6.9168 -3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 2.6807 -5.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1812 2.9030 -7.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 1.6903 -4.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 0.0580 -5.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 0.2055 -9.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -0.1536 -8.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -2.6241 -6.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 -1.9835 -10.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 -3.3352 -9.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 -3.0130 -9.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 -0.7074 -8.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -1.5942 -6.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 3.3312 -6.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 1.2153 -7.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5883 2.3547 -6.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7807 1.8482 -5.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8697 -0.1389 -5.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0874 -0.7765 -7.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -0.7856 -7.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0380 -2.8589 -7.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3106 -4.0951 -7.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7231 -2.9055 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5448 -2.6920 -4.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8758 -6.2162 -6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0353 -6.2014 -4.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7474 -4.8122 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 -4.4503 -5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3134 -6.1102 -7.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 0.0642 -4.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -0.3723 -4.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
76 78 1 0 0 0 0
80 81 1 0 0 0 0
71 69 1 0 0 0 0
71 82 1 0 0 0 0
2 82 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 69 1 0 0 0 0
48 37 1 0 0 0 0
48 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 35 1 0 0 0 0
35 37 1 0 0 0 0
30 29 1 0 0 0 0
48 49 1 0 0 0 0
26 28 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
82 83 1 0 0 0 0
71 72 1 0 0 0 0
26 25 1 0 0 0 0
28 50 1 0 0 0 0
50 54 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
78 79 1 0 0 0 0
76 80 1 0 0 0 0
73 72 1 0 0 0 0
100 84 1 0 0 0 0
23 22 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
22 57 1 0 0 0 0
100 89 1 0 0 0 0
87 89 1 0 0 0 0
87 86 1 0 0 0 0
86 85 1 0 0 0 0
22 21 1 0 0 0 0
57 59 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
85 84 1 0 0 0 0
23 24 1 6 0 0 0
6 67 1 0 0 0 0
50 51 1 1 0 0 0
28 29 1 0 0 0 0
67 65 1 0 0 0 0
50 52 1 0 0 0 0
65 64 1 0 0 0 0
22125 1 1 0 0 0
64 63 1 0 0 0 0
57 58 1 6 0 0 0
19 59 1 0 0 0 0
63 7 1 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
19 18 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 11 1 0 0 0 0
18 11 1 0 0 0 0
67 68 1 0 0 0 0
65 66 1 0 0 0 0
87 88 1 0 0 0 0
89 90 1 0 0 0 0
100101 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
73 80 1 0 0 0 0
26 27 1 0 0 0 0
73 74 1 0 0 0 0
14 15 1 6 0 0 0
91 90 1 0 0 0 0
11 9 1 6 0 0 0
74 75 1 0 0 0 0
14 16 1 0 0 0 0
9 8 1 0 0 0 0
9 10 2 0 0 0 0
76 77 1 1 0 0 0
52 53 1 0 0 0 0
46 44 1 0 0 0 0
59 60 1 1 0 0 0
46 39 1 0 0 0 0
33 34 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 44 1 0 0 0 0
39 38 1 0 0 0 0
94 98 1 0 0 0 0
91 98 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
94 95 1 1 0 0 0
94 96 1 0 0 0 0
98 99 1 0 0 0 0
46 47 1 0 0 0 0
96 97 1 0 0 0 0
76 75 1 0 0 0 0
39 40 1 0 0 0 0
94 93 1 0 0 0 0
84 83 1 0 0 0 0
69 70 1 0 0 0 0
6 5 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
32 33 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
80190 1 6 0 0 0
73183 1 1 0 0 0
75184 1 0 0 0 0
75185 1 0 0 0 0
77186 1 0 0 0 0
78187 1 0 0 0 0
78188 1 0 0 0 0
81191 1 0 0 0 0
79189 1 0 0 0 0
91199 1 6 0 0 0
84193 1 6 0 0 0
87196 1 1 0 0 0
88197 1 0 0 0 0
89198 1 6 0 0 0
100208 1 1 0 0 0
101209 1 0 0 0 0
86194 1 0 0 0 0
86195 1 0 0 0 0
70181 1 0 0 0 0
69180 1 6 0 0 0
2105 1 1 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
4106 1 6 0 0 0
82192 1 6 0 0 0
71182 1 1 0 0 0
68179 1 0 0 0 0
6107 1 1 0 0 0
64174 1 0 0 0 0
64175 1 0 0 0 0
7108 1 6 0 0 0
65176 1 6 0 0 0
66177 1 0 0 0 0
67178 1 1 0 0 0
45148 1 0 0 0 0
44147 1 1 0 0 0
43146 1 0 0 0 0
42145 1 6 0 0 0
39142 1 1 0 0 0
46149 1 6 0 0 0
47150 1 0 0 0 0
41143 1 0 0 0 0
41144 1 0 0 0 0
37141 1 1 0 0 0
36140 1 0 0 0 0
35139 1 6 0 0 0
30134 1 1 0 0 0
48151 1 6 0 0 0
49152 1 0 0 0 0
33136 1 0 0 0 0
33137 1 0 0 0 0
32135 1 1 0 0 0
26131 1 6 0 0 0
28133 1 1 0 0 0
25129 1 0 0 0 0
25130 1 0 0 0 0
54159 1 1 0 0 0
55160 1 0 0 0 0
55161 1 0 0 0 0
56162 1 0 0 0 0
56163 1 0 0 0 0
20122 1 0 0 0 0
21123 1 0 0 0 0
21124 1 0 0 0 0
24126 1 0 0 0 0
24127 1 0 0 0 0
24128 1 0 0 0 0
51153 1 0 0 0 0
51154 1 0 0 0 0
51155 1 0 0 0 0
52156 1 0 0 0 0
52157 1 0 0 0 0
58164 1 0 0 0 0
58165 1 0 0 0 0
58166 1 0 0 0 0
61170 1 0 0 0 0
61171 1 0 0 0 0
62172 1 0 0 0 0
62173 1 0 0 0 0
18121 1 6 0 0 0
12109 1 0 0 0 0
12110 1 0 0 0 0
13111 1 0 0 0 0
13112 1 0 0 0 0
17119 1 0 0 0 0
17120 1 0 0 0 0
27132 1 0 0 0 0
15113 1 0 0 0 0
15114 1 0 0 0 0
15115 1 0 0 0 0
16116 1 0 0 0 0
16117 1 0 0 0 0
16118 1 0 0 0 0
53158 1 0 0 0 0
60167 1 0 0 0 0
60168 1 0 0 0 0
60169 1 0 0 0 0
34138 1 0 0 0 0
98206 1 1 0 0 0
93200 1 0 0 0 0
93201 1 0 0 0 0
95202 1 0 0 0 0
96203 1 0 0 0 0
96204 1 0 0 0 0
99207 1 0 0 0 0
97205 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026786
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C67H108O34/c1-27-44(95-53-41(80)45(33(75)21-89-53)96-57-49(83)66(86,23-70)25-91-57)47(98-58-50(84)67(87,24-71)26-92-58)43(82)54(93-27)99-48-38(77)32(74)20-90-56(48)101-59(85)65-14-12-60(2,3)16-29(65)28-8-9-36-61(4)17-30(72)51(62(5,22-69)35(61)10-11-64(36,7)63(28,6)13-15-65)100-55-42(81)46(39(78)34(18-68)94-55)97-52-40(79)37(76)31(73)19-88-52/h8,27,29-58,68-84,86-87H,9-26H2,1-7H3/t27-,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-,55-,56-,57-,58-,61-,62-,63+,64+,65-,66-,67+/m0/s1
> <INCHI_KEY>
BJWZGJQGBFBNJB-JHRGGFBJSA-N
> <FORMULA>
C67H108O34
> <MOLECULAR_WEIGHT>
1457.567
> <EXACT_MASS>
1456.672200558
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
209
> <JCHEM_AVERAGE_POLARIZABILITY>
148.32674904673712
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
-0.15
> <JCHEM_LOGP>
-4.727335333666664
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.754895912086145
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.352052634053807
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470641680453715
> <JCHEM_POLAR_SURFACE_AREA>
530.6600000000002
> <JCHEM_REFRACTIVITY>
332.75429999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026786 (Conyzasaponin M)
RDKit 3D
209220 0 0 0 0 0 0 0 0999 V2000
-3.9240 4.9985 -4.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 4.1412 -4.7870 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5543 5.0097 -5.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 4.3515 -5.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0899 3.8330 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 4.6901 -2.6254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1040 3.7823 -1.3746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1547 3.6017 -0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 2.5854 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6446 1.8915 -2.1397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2530 2.4554 -0.3925 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2655 3.3012 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6112 3.5098 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 4.0782 0.9111 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9865 5.5370 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8704 4.0682 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 3.1885 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1456 2.9621 1.0683 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2629 2.0740 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 2.6539 2.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5556 1.9397 3.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 0.3932 3.6784 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7215 -0.2990 4.3986 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0874 0.2092 3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 0.0874 5.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2185 -0.6881 6.7849 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1407 -0.1952 8.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0871 -2.1956 6.7095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4734 -2.4669 7.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 -2.6065 8.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1767 -1.3259 8.9002 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -1.0578 8.8778 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7810 0.4666 8.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1375 0.8472 9.0407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3005 -1.7657 7.7148 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6746 -1.3542 7.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2138 -3.2910 7.9189 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3484 -3.9620 6.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6706 -4.4139 6.3478 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4782 -3.2832 5.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8014 -3.6528 5.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7831 -4.5334 4.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1012 -4.9361 3.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9555 -5.7837 4.6595 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8243 -6.5779 3.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5650 -5.4141 5.1750 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8988 -6.6216 5.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 -3.7056 8.5410 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0551 -4.0117 9.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 -2.7190 5.2595 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3021 -4.2047 5.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6974 -2.7478 4.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 -3.4179 6.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 -1.8712 4.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4410 -2.2517 2.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -1.5692 2.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7975 -0.0268 2.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2892 0.5683 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 0.5471 1.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3997 0.0221 2.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 0.0770 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6792 0.9694 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 4.3661 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 4.5136 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 5.3878 -2.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1653 6.5197 -2.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 5.8788 -2.5571 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8826 6.6995 -3.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 3.1946 -6.0636 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3205 3.6894 -7.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 2.2092 -5.8142 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4963 1.1987 -6.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 0.3069 -6.9185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6645 0.8915 -7.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1793 -0.1195 -8.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -1.4359 -8.2212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2427 -2.0932 -7.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 -2.4150 -9.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 -2.7821 -9.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8279 -0.9556 -7.6755 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4213 -1.9553 -6.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7479 2.9629 -5.7683 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7753 2.0774 -5.2790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4517 1.3625 -6.3144 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5683 2.1036 -6.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8158 1.6927 -6.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1382 0.2253 -6.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7844 0.1517 -7.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -0.6656 -6.5950 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1827 -1.9711 -6.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 -2.8832 -7.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0127 -2.5173 -7.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9063 -3.4648 -6.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0804 -4.2619 -5.7623 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0066 -3.5364 -4.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6910 -5.6260 -5.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9338 -5.4558 -4.7694 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7136 -4.2956 -6.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6473 -5.2883 -7.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 -0.0211 -5.7265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6054 -0.8268 -5.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 4.4188 -4.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0538 5.4423 -5.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8472 5.8305 -4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5870 3.7543 -3.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4548 5.0861 -5.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 5.0750 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 2.7988 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 4.2828 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 2.8333 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1459 2.5519 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2265 4.1772 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0058 5.6400 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 5.9451 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6834 6.1738 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2801 3.0531 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5831 4.6848 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8199 4.4587 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3796 3.6331 2.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 2.2280 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 3.9539 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 3.7378 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4352 2.3799 3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8686 2.1966 4.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 0.0464 4.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2595 -0.0459 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9198 -0.2458 4.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 1.2908 3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 -0.0713 6.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 1.1626 6.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2461 -0.4894 6.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7569 -0.3937 8.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -2.7392 7.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -2.9140 8.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 -1.4084 9.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4485 0.8724 7.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 0.9496 9.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6800 0.2338 8.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -1.4862 6.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0570 -1.8730 6.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 -3.6161 8.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0905 -4.9219 7.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3638 -2.7350 5.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3105 -4.1469 6.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3433 -3.9970 3.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5857 -4.1369 3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4708 -6.4253 5.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7347 -6.6721 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9621 -4.9821 4.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 -7.2146 4.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4952 -4.6209 8.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5053 -4.8742 9.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 -4.7054 4.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -4.7806 6.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 -4.2864 5.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -1.7525 4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9125 -3.2998 4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 -3.4181 5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 -2.2015 4.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3522 -2.0246 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 -3.3351 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 -1.8390 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -2.0238 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -0.1057 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6895 1.5263 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 0.7456 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -1.0635 2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 0.4646 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3943 0.2506 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 -0.0286 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0820 -0.9389 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6630 0.8475 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7932 0.5971 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7246 3.5168 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 4.9449 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 4.8282 -3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 7.1240 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 6.5480 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 6.9168 -3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 2.6807 -5.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1812 2.9030 -7.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 1.6903 -4.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 0.0580 -5.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 0.2055 -9.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -0.1536 -8.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -2.6241 -6.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 -1.9835 -10.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 -3.3352 -9.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 -3.0130 -9.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5296 -0.7074 -8.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -1.5942 -6.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0093 3.3312 -6.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 1.2153 -7.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5883 2.3547 -6.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7807 1.8482 -5.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8697 -0.1389 -5.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0874 -0.7765 -7.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -0.7856 -7.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0380 -2.8589 -7.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3106 -4.0951 -7.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7231 -2.9055 -6.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5448 -2.6920 -4.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8758 -6.2162 -6.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0353 -6.2014 -4.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7474 -4.8122 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 -4.4503 -5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3134 -6.1102 -7.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 0.0642 -4.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -0.3723 -4.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
76 78 1 0
80 81 1 0
71 69 1 0
71 82 1 0
2 82 1 0
2 3 1 0
3 4 1 0
4 69 1 0
48 37 1 0
48 30 1 0
30 31 1 0
31 32 1 0
32 35 1 0
35 37 1 0
30 29 1 0
48 49 1 0
26 28 1 0
4 5 1 0
2 1 1 0
82 83 1 0
71 72 1 0
26 25 1 0
28 50 1 0
50 54 1 0
23 25 1 0
23 54 1 0
78 79 1 0
76 80 1 0
73 72 1 0
100 84 1 0
23 22 1 0
54 55 1 0
55 56 1 0
56 57 1 0
22 57 1 0
100 89 1 0
87 89 1 0
87 86 1 0
86 85 1 0
22 21 1 0
57 59 1 0
19 20 2 0
20 21 1 0
85 84 1 0
23 24 1 6
6 67 1 0
50 51 1 1
28 29 1 0
67 65 1 0
50 52 1 0
65 64 1 0
22125 1 1
64 63 1 0
57 58 1 6
19 59 1 0
63 7 1 0
7 6 1 0
7 8 1 0
19 18 1 0
59 61 1 0
61 62 1 0
62 11 1 0
18 11 1 0
67 68 1 0
65 66 1 0
87 88 1 0
89 90 1 0
100101 1 0
18 17 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 17 1 0
73 80 1 0
26 27 1 0
73 74 1 0
14 15 1 6
91 90 1 0
11 9 1 6
74 75 1 0
14 16 1 0
9 8 1 0
9 10 2 0
76 77 1 1
52 53 1 0
46 44 1 0
59 60 1 1
46 39 1 0
33 34 1 0
40 41 1 0
41 42 1 0
42 44 1 0
39 38 1 0
94 98 1 0
91 98 1 0
91 92 1 0
92 93 1 0
94 95 1 1
94 96 1 0
98 99 1 0
46 47 1 0
96 97 1 0
76 75 1 0
39 40 1 0
94 93 1 0
84 83 1 0
69 70 1 0
6 5 1 0
44 45 1 0
42 43 1 0
32 33 1 0
35 36 1 0
37 38 1 0
80190 1 6
73183 1 1
75184 1 0
75185 1 0
77186 1 0
78187 1 0
78188 1 0
81191 1 0
79189 1 0
91199 1 6
84193 1 6
87196 1 1
88197 1 0
89198 1 6
100208 1 1
101209 1 0
86194 1 0
86195 1 0
70181 1 0
69180 1 6
2105 1 1
1102 1 0
1103 1 0
1104 1 0
4106 1 6
82192 1 6
71182 1 1
68179 1 0
6107 1 1
64174 1 0
64175 1 0
7108 1 6
65176 1 6
66177 1 0
67178 1 1
45148 1 0
44147 1 1
43146 1 0
42145 1 6
39142 1 1
46149 1 6
47150 1 0
41143 1 0
41144 1 0
37141 1 1
36140 1 0
35139 1 6
30134 1 1
48151 1 6
49152 1 0
33136 1 0
33137 1 0
32135 1 1
26131 1 6
28133 1 1
25129 1 0
25130 1 0
54159 1 1
55160 1 0
55161 1 0
56162 1 0
56163 1 0
20122 1 0
21123 1 0
21124 1 0
24126 1 0
24127 1 0
24128 1 0
51153 1 0
51154 1 0
51155 1 0
52156 1 0
52157 1 0
58164 1 0
58165 1 0
58166 1 0
61170 1 0
61171 1 0
62172 1 0
62173 1 0
18121 1 6
12109 1 0
12110 1 0
13111 1 0
13112 1 0
17119 1 0
17120 1 0
27132 1 0
15113 1 0
15114 1 0
15115 1 0
16116 1 0
16117 1 0
16118 1 0
53158 1 0
60167 1 0
60168 1 0
60169 1 0
34138 1 0
98206 1 1
93200 1 0
93201 1 0
95202 1 0
96203 1 0
96204 1 0
99207 1 0
97205 1 0
M END
PDB for NP0026786 (Conyzasaponin M)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 -3.924 4.999 -4.838 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.661 4.141 -4.787 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.554 5.010 -5.032 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.287 4.351 -5.043 0.00 0.00 C+0 HETATM 5 O UNK 0 0.090 3.833 -3.767 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.096 4.690 -2.625 0.00 0.00 C+0 HETATM 7 C UNK 0 0.104 3.782 -1.375 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.155 3.602 -0.706 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.928 2.585 -1.168 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.645 1.892 -2.140 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.253 2.455 -0.393 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.266 3.301 -1.204 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.611 3.510 -0.514 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.481 4.078 0.911 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.987 5.537 0.878 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.870 4.068 1.579 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.524 3.188 1.734 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.146 2.962 1.068 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.263 2.074 1.946 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.485 2.654 2.883 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.556 1.940 3.825 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.508 0.393 3.678 0.00 0.00 C+0 HETATM 23 C UNK 0 0.722 -0.299 4.399 0.00 0.00 C+0 HETATM 24 C UNK 0 2.087 0.209 3.848 0.00 0.00 C+0 HETATM 25 C UNK 0 0.757 0.087 5.910 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.219 -0.688 6.785 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.141 -0.195 8.122 0.00 0.00 O+0 HETATM 28 C UNK 0 0.087 -2.196 6.710 0.00 0.00 C+0 HETATM 29 O UNK 0 1.473 -2.467 7.008 0.00 0.00 O+0 HETATM 30 C UNK 0 1.787 -2.607 8.391 0.00 0.00 C+0 HETATM 31 O UNK 0 2.177 -1.326 8.900 0.00 0.00 O+0 HETATM 32 C UNK 0 3.584 -1.058 8.878 0.00 0.00 C+0 HETATM 33 C UNK 0 3.781 0.467 8.833 0.00 0.00 C+0 HETATM 34 O UNK 0 5.138 0.847 9.041 0.00 0.00 O+0 HETATM 35 C UNK 0 4.301 -1.766 7.715 0.00 0.00 C+0 HETATM 36 O UNK 0 5.675 -1.354 7.639 0.00 0.00 O+0 HETATM 37 C UNK 0 4.214 -3.291 7.919 0.00 0.00 C+0 HETATM 38 O UNK 0 4.348 -3.962 6.653 0.00 0.00 O+0 HETATM 39 C UNK 0 5.671 -4.414 6.348 0.00 0.00 C+0 HETATM 40 O UNK 0 6.478 -3.283 5.999 0.00 0.00 O+0 HETATM 41 C UNK 0 7.801 -3.653 5.614 0.00 0.00 C+0 HETATM 42 C UNK 0 7.783 -4.533 4.368 0.00 0.00 C+0 HETATM 43 O UNK 0 9.101 -4.936 3.993 0.00 0.00 O+0 HETATM 44 C UNK 0 6.955 -5.784 4.660 0.00 0.00 C+0 HETATM 45 O UNK 0 6.824 -6.578 3.469 0.00 0.00 O+0 HETATM 46 C UNK 0 5.565 -5.414 5.175 0.00 0.00 C+0 HETATM 47 O UNK 0 4.899 -6.622 5.582 0.00 0.00 O+0 HETATM 48 C UNK 0 2.864 -3.706 8.541 0.00 0.00 C+0 HETATM 49 O UNK 0 3.055 -4.012 9.934 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.177 -2.719 5.260 0.00 0.00 C+0 HETATM 51 C UNK 0 0.302 -4.205 5.210 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.697 -2.748 4.975 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.399 -3.418 6.019 0.00 0.00 O+0 HETATM 54 C UNK 0 0.678 -1.871 4.213 0.00 0.00 C+0 HETATM 55 C UNK 0 0.441 -2.252 2.734 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.743 -1.569 2.046 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.798 -0.027 2.188 0.00 0.00 C+0 HETATM 58 C UNK 0 0.289 0.568 1.225 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.271 0.547 1.777 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.400 0.022 2.719 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.666 0.077 0.341 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.679 0.969 -0.382 0.00 0.00 C+0 HETATM 63 O UNK 0 1.028 4.366 -0.446 0.00 0.00 O+0 HETATM 64 C UNK 0 2.332 4.514 -1.028 0.00 0.00 C+0 HETATM 65 C UNK 0 2.301 5.388 -2.287 0.00 0.00 C+0 HETATM 66 O UNK 0 3.165 6.520 -2.131 0.00 0.00 O+0 HETATM 67 C UNK 0 0.878 5.879 -2.557 0.00 0.00 C+0 HETATM 68 O UNK 0 0.883 6.699 -3.732 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.246 3.195 -6.064 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.321 3.689 -7.408 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.398 2.209 -5.814 0.00 0.00 C+0 HETATM 72 O UNK 0 -1.496 1.199 -6.842 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.392 0.307 -6.918 0.00 0.00 C+0 HETATM 74 O UNK 0 0.665 0.892 -7.690 0.00 0.00 O+0 HETATM 75 C UNK 0 1.179 -0.120 -8.587 0.00 0.00 C+0 HETATM 76 C UNK 0 0.502 -1.436 -8.221 0.00 0.00 C+0 HETATM 77 O UNK 0 1.243 -2.093 -7.169 0.00 0.00 O+0 HETATM 78 C UNK 0 0.387 -2.415 -9.385 0.00 0.00 C+0 HETATM 79 O UNK 0 1.690 -2.782 -9.838 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.828 -0.956 -7.676 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.421 -1.955 -6.845 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.748 2.963 -5.768 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.775 2.077 -5.279 0.00 0.00 O+0 HETATM 84 C UNK 0 -4.452 1.363 -6.314 0.00 0.00 C+0 HETATM 85 O UNK 0 -5.568 2.104 -6.794 0.00 0.00 O+0 HETATM 86 C UNK 0 -6.816 1.693 -6.241 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.138 0.225 -6.572 0.00 0.00 C+0 HETATM 88 O UNK 0 -7.784 0.152 -7.849 0.00 0.00 O+0 HETATM 89 C UNK 0 -5.878 -0.666 -6.595 0.00 0.00 C+0 HETATM 90 O UNK 0 -6.183 -1.971 -6.057 0.00 0.00 O+0 HETATM 91 C UNK 0 -6.665 -2.883 -7.050 0.00 0.00 C+0 HETATM 92 O UNK 0 -8.013 -2.517 -7.391 0.00 0.00 O+0 HETATM 93 C UNK 0 -8.906 -3.465 -6.769 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.080 -4.262 -5.762 0.00 0.00 C+0 HETATM 95 O UNK 0 -8.007 -3.536 -4.513 0.00 0.00 O+0 HETATM 96 C UNK 0 -8.691 -5.626 -5.452 0.00 0.00 C+0 HETATM 97 O UNK 0 -9.934 -5.456 -4.769 0.00 0.00 O+0 HETATM 98 C UNK 0 -6.714 -4.296 -6.437 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.647 -5.288 -7.463 0.00 0.00 O+0 HETATM 100 C UNK 0 -4.800 -0.021 -5.726 0.00 0.00 C+0 HETATM 101 O UNK 0 -3.605 -0.827 -5.648 0.00 0.00 O+0 HETATM 102 H UNK 0 -4.819 4.419 -4.593 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.054 5.442 -5.831 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.847 5.830 -4.129 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.587 3.754 -3.767 0.00 0.00 H+0 HETATM 106 H UNK 0 0.455 5.086 -5.366 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.120 5.075 -2.639 0.00 0.00 H+0 HETATM 108 H UNK 0 0.509 2.799 -1.650 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.829 4.283 -1.431 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.443 2.833 -2.182 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.146 2.552 -0.484 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.226 4.177 -1.131 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.006 5.640 0.406 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.905 5.945 1.892 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.683 6.174 0.321 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.280 3.053 1.632 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.583 4.685 1.020 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.820 4.459 2.602 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.380 3.633 2.728 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.018 2.228 1.911 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.674 3.954 1.042 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.495 3.738 2.994 0.00 0.00 H+0 HETATM 123 H UNK 0 0.435 2.380 3.684 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.869 2.197 4.843 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.367 0.046 4.255 0.00 0.00 H+0 HETATM 126 H UNK 0 2.260 -0.046 2.805 0.00 0.00 H+0 HETATM 127 H UNK 0 2.920 -0.246 4.401 0.00 0.00 H+0 HETATM 128 H UNK 0 2.204 1.291 3.958 0.00 0.00 H+0 HETATM 129 H UNK 0 1.768 -0.071 6.309 0.00 0.00 H+0 HETATM 130 H UNK 0 0.603 1.163 6.054 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.246 -0.489 6.471 0.00 0.00 H+0 HETATM 132 H UNK 0 0.757 -0.394 8.460 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.534 -2.739 7.431 0.00 0.00 H+0 HETATM 134 H UNK 0 0.904 -2.914 8.963 0.00 0.00 H+0 HETATM 135 H UNK 0 4.015 -1.408 9.825 0.00 0.00 H+0 HETATM 136 H UNK 0 3.449 0.872 7.871 0.00 0.00 H+0 HETATM 137 H UNK 0 3.172 0.950 9.605 0.00 0.00 H+0 HETATM 138 H UNK 0 5.680 0.234 8.499 0.00 0.00 H+0 HETATM 139 H UNK 0 3.842 -1.486 6.759 0.00 0.00 H+0 HETATM 140 H UNK 0 6.057 -1.873 6.897 0.00 0.00 H+0 HETATM 141 H UNK 0 5.026 -3.616 8.583 0.00 0.00 H+0 HETATM 142 H UNK 0 6.090 -4.922 7.226 0.00 0.00 H+0 HETATM 143 H UNK 0 8.364 -2.735 5.411 0.00 0.00 H+0 HETATM 144 H UNK 0 8.310 -4.147 6.451 0.00 0.00 H+0 HETATM 145 H UNK 0 7.343 -3.997 3.519 0.00 0.00 H+0 HETATM 146 H UNK 0 9.586 -4.137 3.715 0.00 0.00 H+0 HETATM 147 H UNK 0 7.471 -6.425 5.386 0.00 0.00 H+0 HETATM 148 H UNK 0 7.735 -6.672 3.123 0.00 0.00 H+0 HETATM 149 H UNK 0 4.962 -4.982 4.366 0.00 0.00 H+0 HETATM 150 H UNK 0 4.955 -7.215 4.807 0.00 0.00 H+0 HETATM 151 H UNK 0 2.495 -4.621 8.061 0.00 0.00 H+0 HETATM 152 H UNK 0 3.505 -4.874 9.976 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.017 -4.705 4.291 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.109 -4.781 6.048 0.00 0.00 H+0 HETATM 155 H UNK 0 1.393 -4.286 5.263 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.128 -1.753 4.889 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.913 -3.300 4.056 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.343 -3.418 5.780 0.00 0.00 H+0 HETATM 159 H UNK 0 1.711 -2.201 4.411 0.00 0.00 H+0 HETATM 160 H UNK 0 1.352 -2.025 2.168 0.00 0.00 H+0 HETATM 161 H UNK 0 0.325 -3.335 2.627 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.711 -1.839 0.981 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.659 -2.024 2.414 0.00 0.00 H+0 HETATM 164 H UNK 0 1.139 -0.106 1.092 0.00 0.00 H+0 HETATM 165 H UNK 0 0.690 1.526 1.566 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.079 0.746 0.214 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.381 -1.063 2.834 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.361 0.465 3.720 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.394 0.251 2.324 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.797 -0.029 -0.310 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.082 -0.939 0.389 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.663 0.848 0.084 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.793 0.597 -1.409 0.00 0.00 H+0 HETATM 174 H UNK 0 2.725 3.517 -1.262 0.00 0.00 H+0 HETATM 175 H UNK 0 2.986 4.945 -0.262 0.00 0.00 H+0 HETATM 176 H UNK 0 2.692 4.828 -3.145 0.00 0.00 H+0 HETATM 177 H UNK 0 2.927 7.124 -2.864 0.00 0.00 H+0 HETATM 178 H UNK 0 0.574 6.548 -1.741 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.046 6.917 -3.943 0.00 0.00 H+0 HETATM 180 H UNK 0 0.717 2.681 -5.962 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.181 2.903 -7.974 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.257 1.690 -4.858 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.027 0.058 -5.914 0.00 0.00 H+0 HETATM 184 H UNK 0 0.932 0.206 -9.603 0.00 0.00 H+0 HETATM 185 H UNK 0 2.267 -0.154 -8.473 0.00 0.00 H+0 HETATM 186 H UNK 0 0.576 -2.624 -6.683 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.160 -1.984 -10.229 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.120 -3.335 -9.076 0.00 0.00 H+0 HETATM 189 H UNK 0 2.196 -3.013 -9.033 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.530 -0.707 -8.482 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.284 -1.594 -6.535 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.009 3.331 -6.770 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.794 1.215 -7.176 0.00 0.00 H+0 HETATM 194 H UNK 0 -7.588 2.355 -6.646 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.781 1.848 -5.156 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.870 -0.139 -5.840 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.087 -0.777 -7.949 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.485 -0.786 -7.614 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.038 -2.859 -7.949 0.00 0.00 H+0 HETATM 200 H UNK 0 -9.311 -4.095 -7.569 0.00 0.00 H+0 HETATM 201 H UNK 0 -9.723 -2.906 -6.304 0.00 0.00 H+0 HETATM 202 H UNK 0 -7.545 -2.692 -4.695 0.00 0.00 H+0 HETATM 203 H UNK 0 -8.876 -6.216 -6.355 0.00 0.00 H+0 HETATM 204 H UNK 0 -8.035 -6.201 -4.790 0.00 0.00 H+0 HETATM 205 H UNK 0 -9.747 -4.812 -4.056 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.889 -4.450 -5.732 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.313 -6.110 -7.060 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.164 0.064 -4.694 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.063 -0.372 -4.970 0.00 0.00 H+0 CONECT 1 2 102 103 104 CONECT 2 82 3 1 105 CONECT 3 2 4 CONECT 4 3 69 5 106 CONECT 5 4 6 CONECT 6 67 7 5 107 CONECT 7 63 6 8 108 CONECT 8 7 9 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 62 18 12 9 CONECT 12 11 13 109 110 CONECT 13 12 14 111 112 CONECT 14 13 17 15 16 CONECT 15 14 113 114 115 CONECT 16 14 116 117 118 CONECT 17 18 14 119 120 CONECT 18 19 11 17 121 CONECT 19 20 59 18 CONECT 20 19 21 122 CONECT 21 22 20 123 124 CONECT 22 23 57 21 125 CONECT 23 25 54 22 24 CONECT 24 23 126 127 128 CONECT 25 26 23 129 130 CONECT 26 28 25 27 131 CONECT 27 26 132 CONECT 28 26 50 29 133 CONECT 29 30 28 CONECT 30 48 31 29 134 CONECT 31 30 32 CONECT 32 31 35 33 135 CONECT 33 34 32 136 137 CONECT 34 33 138 CONECT 35 32 37 36 139 CONECT 36 35 140 CONECT 37 48 35 38 141 CONECT 38 39 37 CONECT 39 46 38 40 142 CONECT 40 41 39 CONECT 41 40 42 143 144 CONECT 42 41 44 43 145 CONECT 43 42 146 CONECT 44 46 42 45 147 CONECT 45 44 148 CONECT 46 44 39 47 149 CONECT 47 46 150 CONECT 48 37 30 49 151 CONECT 49 48 152 CONECT 50 28 54 51 52 CONECT 51 50 153 154 155 CONECT 52 50 53 156 157 CONECT 53 52 158 CONECT 54 50 23 55 159 CONECT 55 54 56 160 161 CONECT 56 55 57 162 163 CONECT 57 56 22 59 58 CONECT 58 57 164 165 166 CONECT 59 57 19 61 60 CONECT 60 59 167 168 169 CONECT 61 59 62 170 171 CONECT 62 61 11 172 173 CONECT 63 64 7 CONECT 64 65 63 174 175 CONECT 65 67 64 66 176 CONECT 66 65 177 CONECT 67 6 65 68 178 CONECT 68 67 179 CONECT 69 71 4 70 180 CONECT 70 69 181 CONECT 71 69 82 72 182 CONECT 72 71 73 CONECT 73 72 80 74 183 CONECT 74 73 75 CONECT 75 74 76 184 185 CONECT 76 78 80 77 75 CONECT 77 76 186 CONECT 78 76 79 187 188 CONECT 79 78 189 CONECT 80 81 76 73 190 CONECT 81 80 191 CONECT 82 71 2 83 192 CONECT 83 82 84 CONECT 84 100 85 83 193 CONECT 85 86 84 CONECT 86 87 85 194 195 CONECT 87 89 86 88 196 CONECT 88 87 197 CONECT 89 100 87 90 198 CONECT 90 89 91 CONECT 91 90 98 92 199 CONECT 92 91 93 CONECT 93 92 94 200 201 CONECT 94 98 95 96 93 CONECT 95 94 202 CONECT 96 94 97 203 204 CONECT 97 96 205 CONECT 98 94 91 99 206 CONECT 99 98 207 CONECT 100 84 89 101 208 CONECT 101 100 209 CONECT 102 1 CONECT 103 1 CONECT 104 1 CONECT 105 2 CONECT 106 4 CONECT 107 6 CONECT 108 7 CONECT 109 12 CONECT 110 12 CONECT 111 13 CONECT 112 13 CONECT 113 15 CONECT 114 15 CONECT 115 15 CONECT 116 16 CONECT 117 16 CONECT 118 16 CONECT 119 17 CONECT 120 17 CONECT 121 18 CONECT 122 20 CONECT 123 21 CONECT 124 21 CONECT 125 22 CONECT 126 24 CONECT 127 24 CONECT 128 24 CONECT 129 25 CONECT 130 25 CONECT 131 26 CONECT 132 27 CONECT 133 28 CONECT 134 30 CONECT 135 32 CONECT 136 33 CONECT 137 33 CONECT 138 34 CONECT 139 35 CONECT 140 36 CONECT 141 37 CONECT 142 39 CONECT 143 41 CONECT 144 41 CONECT 145 42 CONECT 146 43 CONECT 147 44 CONECT 148 45 CONECT 149 46 CONECT 150 47 CONECT 151 48 CONECT 152 49 CONECT 153 51 CONECT 154 51 CONECT 155 51 CONECT 156 52 CONECT 157 52 CONECT 158 53 CONECT 159 54 CONECT 160 55 CONECT 161 55 CONECT 162 56 CONECT 163 56 CONECT 164 58 CONECT 165 58 CONECT 166 58 CONECT 167 60 CONECT 168 60 CONECT 169 60 CONECT 170 61 CONECT 171 61 CONECT 172 62 CONECT 173 62 CONECT 174 64 CONECT 175 64 CONECT 176 65 CONECT 177 66 CONECT 178 67 CONECT 179 68 CONECT 180 69 CONECT 181 70 CONECT 182 71 CONECT 183 73 CONECT 184 75 CONECT 185 75 CONECT 186 77 CONECT 187 78 CONECT 188 78 CONECT 189 79 CONECT 190 80 CONECT 191 81 CONECT 192 82 CONECT 193 84 CONECT 194 86 CONECT 195 86 CONECT 196 87 CONECT 197 88 CONECT 198 89 CONECT 199 91 CONECT 200 93 CONECT 201 93 CONECT 202 95 CONECT 203 96 CONECT 204 96 CONECT 205 97 CONECT 206 98 CONECT 207 99 CONECT 208 100 CONECT 209 101 MASTER 0 0 0 0 0 0 0 0 209 0 440 0 END SMILES for NP0026786 (Conyzasaponin M)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0026786 (Conyzasaponin M)InChI=1S/C67H108O34/c1-27-44(95-53-41(80)45(33(75)21-89-53)96-57-49(83)66(86,23-70)25-91-57)47(98-58-50(84)67(87,24-71)26-92-58)43(82)54(93-27)99-48-38(77)32(74)20-90-56(48)101-59(85)65-14-12-60(2,3)16-29(65)28-8-9-36-61(4)17-30(72)51(62(5,22-69)35(61)10-11-64(36,7)63(28,6)13-15-65)100-55-42(81)46(39(78)34(18-68)94-55)97-52-40(79)37(76)31(73)19-88-52/h8,27,29-58,68-84,86-87H,9-26H2,1-7H3/t27-,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-,55-,56-,57-,58-,61-,62-,63+,64+,65-,66-,67+/m0/s1 3D Structure for NP0026786 (Conyzasaponin M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H108O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1457.5670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1456.67220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10R,11S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@](O[H])(C([H])([H])O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H108O34/c1-27-44(95-53-41(80)45(33(75)21-89-53)96-57-49(83)66(86,23-70)25-91-57)47(98-58-50(84)67(87,24-71)26-92-58)43(82)54(93-27)99-48-38(77)32(74)20-90-56(48)101-59(85)65-14-12-60(2,3)16-29(65)28-8-9-36-61(4)17-30(72)51(62(5,22-69)35(61)10-11-64(36,7)63(28,6)13-15-65)100-55-42(81)46(39(78)34(18-68)94-55)97-52-40(79)37(76)31(73)19-88-52/h8,27,29-58,68-84,86-87H,9-26H2,1-7H3/t27-,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-,55-,56-,57-,58-,61-,62-,63+,64+,65-,66-,67+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BJWZGJQGBFBNJB-JHRGGFBJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
