Showing NP-Card for stachyssaponin A (NP0037488)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:24:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037488 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | stachyssaponin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | stachyssaponin A is found in Stachys parviflora Benth. stachyssaponin A was first documented in 2008 (Ahmad, V. U., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037488 (stachyssaponin A)
Mrv1652306202122243D
164172 0 0 0 0 999 V2000
10.0265 3.2328 -8.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6347 2.8735 -7.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8742 4.0379 -6.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4992 3.8602 -5.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0994 3.6276 -5.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 4.8373 -5.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1475 5.4414 -6.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3052 6.2461 -6.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8907 6.3296 -6.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7900 5.6535 -7.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6059 6.4444 -7.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4188 6.7466 -5.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0205 5.7021 -4.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6607 5.3603 -4.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 4.9312 -3.5044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3178 6.1483 -2.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7246 5.6817 -1.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5175 4.7044 -1.6564 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7396 5.6108 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 4.1080 -3.1129 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5562 2.9293 -3.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3592 1.8246 -2.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3013 2.3044 -0.6808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7678 2.6532 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 3.5617 -0.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6472 4.0927 0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5452 3.0441 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 1.7209 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 0.8288 3.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5438 0.4158 3.6427 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3303 -0.3376 2.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 -0.4392 4.9254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7844 0.3960 6.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -0.8981 5.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 -1.6799 4.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3426 -2.4836 5.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 -1.3014 4.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5342 -2.5237 3.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -2.8436 4.5866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6246 -1.8746 4.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -2.1165 5.3989 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6763 -0.9509 5.2685 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0221 0.2846 5.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 -3.4618 5.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3755 -3.7483 6.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -4.5934 5.0951 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9782 -5.7683 4.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6323 -6.9482 5.3041 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4282 -6.9669 6.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5331 -7.8682 6.3046 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4657 -8.9952 7.3368 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5760 -9.8782 7.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4970 -8.3202 4.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9551 -9.6432 4.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -8.1808 4.4892 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3260 -9.3573 4.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -4.2391 4.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0808 -5.2234 4.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 -0.3404 2.7953 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2387 0.2514 2.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 1.0487 3.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -0.2311 1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -1.0749 1.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5790 -0.1646 0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2017 -0.9523 -0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2900 1.1396 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7531 0.7539 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 3.9018 -3.9174 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4740 4.0520 -5.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 2.4984 -3.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 4.4548 -4.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0841 3.8456 -3.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3034 2.6990 -4.5185 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7139 2.9981 -4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1106 1.4191 -5.3334 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9810 0.3818 -4.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4220 1.6588 -6.8138 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0900 0.4860 -7.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0876 3.4993 -8.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8320 2.4081 -9.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4638 4.1096 -9.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5605 2.6494 -7.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 4.7791 -4.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7750 5.5500 -4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1322 4.6592 -7.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 5.6306 -6.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1502 7.2634 -7.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 4.6611 -6.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 5.5335 -8.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 6.5639 -6.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 6.1336 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 4.4349 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 6.8946 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 6.6540 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 5.2036 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 6.5577 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6705 5.1256 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 6.4951 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 5.9899 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 4.8964 -3.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 2.4762 -4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5748 3.3220 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 1.2661 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 1.1061 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4567 1.8249 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8694 2.9161 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 3.4816 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 3.1751 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 4.6669 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 4.7773 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 3.4397 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 1.4846 3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 1.3209 3.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 0.3017 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 0.7624 5.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 1.2726 6.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 -0.1880 6.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 -0.0415 5.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -1.4004 6.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2609 -1.5986 4.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -2.3260 3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 -2.9566 5.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 -0.8232 4.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 -2.8546 5.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -2.1013 6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5207 -1.0597 5.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0602 -0.8722 4.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 0.3224 5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 -3.4276 4.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -4.7134 6.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -4.7795 6.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -6.9696 5.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4613 -7.3089 6.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 -9.5691 7.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 -8.5765 8.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5162 -10.5257 7.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0873 -7.6221 4.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5627 -9.8885 5.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 -8.0650 3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8889 -10.0997 4.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -4.2639 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 -4.8467 3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 0.1802 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -1.9047 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -1.5609 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 0.0893 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8092 -1.7116 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 -0.2186 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 0.6502 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 1.4802 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 3.3720 -5.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 3.8216 -6.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 5.0727 -5.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 1.7157 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 2.4258 -4.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 2.2732 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 3.6842 -5.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7342 3.1284 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9912 2.5184 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9117 3.6008 -5.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0865 1.0429 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7795 0.8386 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4995 1.8229 -6.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4585 -0.2638 -7.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0 0 0 0
6 5 1 0 0 0 0
71 72 1 0 0 0 0
42 43 1 0 0 0 0
10 11 1 0 0 0 0
55 53 1 0 0 0 0
53 50 1 0 0 0 0
50 49 1 0 0 0 0
49 48 1 0 0 0 0
48 55 1 0 0 0 0
48 47 1 0 0 0 0
55 56 1 0 0 0 0
53 54 1 0 0 0 0
50 51 1 0 0 0 0
39 57 1 0 0 0 0
73 75 1 0 0 0 0
75 77 1 0 0 0 0
77 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 73 1 0 0 0 0
2 1 1 0 0 0 0
77 78 1 0 0 0 0
75 76 1 0 0 0 0
57 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
57 58 1 0 0 0 0
37 35 1 0 0 0 0
35 32 1 0 0 0 0
32 30 1 0 0 0 0
32 33 1 1 0 0 0
25 26 1 0 0 0 0
59 60 1 6 0 0 0
23 66 1 0 0 0 0
28 27 2 0 0 0 0
27 26 1 0 0 0 0
18 25 1 0 0 0 0
16 15 1 0 0 0 0
66 67 1 6 0 0 0
15 14 1 0 0 0 0
68 69 1 6 0 0 0
18 19 1 1 0 0 0
16 17 1 0 0 0 0
23 24 1 1 0 0 0
15 68 1 0 0 0 0
28 66 1 0 0 0 0
68 20 1 0 0 0 0
18 17 1 0 0 0 0
18 20 1 0 0 0 0
28 29 1 0 0 0 0
66 64 1 0 0 0 0
64 63 1 0 0 0 0
63 59 1 0 0 0 0
29 59 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
60 62 1 0 0 0 0
22 23 1 0 0 0 0
25 23 1 0 0 0 0
29 30 1 0 0 0 0
59 37 1 0 0 0 0
68 70 1 0 0 0 0
29112 1 1 0 0 0
13 71 1 0 0 0 0
32 34 1 0 0 0 0
71 6 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
6 7 1 0 0 0 0
30 31 1 0 0 0 0
7 9 1 0 0 0 0
60 61 2 0 0 0 0
9 12 1 0 0 0 0
64 65 1 0 0 0 0
12 13 1 0 0 0 0
51 52 1 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
73 74 1 0 0 0 0
4 5 1 0 0 0 0
9 10 1 0 0 0 0
13 14 1 0 0 0 0
55139 1 6 0 0 0
53137 1 6 0 0 0
50133 1 6 0 0 0
48132 1 1 0 0 0
56140 1 0 0 0 0
54138 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
39124 1 1 0 0 0
44129 1 6 0 0 0
45130 1 0 0 0 0
46131 1 1 0 0 0
57141 1 6 0 0 0
58142 1 0 0 0 0
42126 1 0 0 0 0
42127 1 0 0 0 0
41125 1 1 0 0 0
43128 1 0 0 0 0
74160 1 0 0 0 0
73159 1 1 0 0 0
2 82 1 6 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
4 83 1 1 0 0 0
77163 1 1 0 0 0
78164 1 0 0 0 0
75161 1 6 0 0 0
76162 1 0 0 0 0
8 86 1 0 0 0 0
13 91 1 1 0 0 0
7 85 1 6 0 0 0
6 84 1 1 0 0 0
71157 1 6 0 0 0
72158 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
9 87 1 6 0 0 0
11 90 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
15 92 1 1 0 0 0
17 95 1 0 0 0 0
17 96 1 0 0 0 0
20100 1 6 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
27111 1 0 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
25108 1 6 0 0 0
67148 1 0 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
24105 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
64146 1 6 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
37123 1 1 0 0 0
35121 1 6 0 0 0
30113 1 1 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
62143 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
36122 1 0 0 0 0
31114 1 0 0 0 0
65147 1 0 0 0 0
52136 1 0 0 0 0
M END
3D MOL for NP0037488 (stachyssaponin A)
RDKit 3D
164172 0 0 0 0 0 0 0 0999 V2000
10.0265 3.2328 -8.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6347 2.8735 -7.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8742 4.0379 -6.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4992 3.8602 -5.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0994 3.6276 -5.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 4.8373 -5.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1475 5.4414 -6.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3052 6.2461 -6.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8907 6.3296 -6.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7900 5.6535 -7.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 6.4444 -7.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4188 6.7466 -5.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0205 5.7021 -4.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6607 5.3603 -4.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 4.9312 -3.5044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3178 6.1483 -2.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 5.6817 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5175 4.7044 -1.6564 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7396 5.6108 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 4.1080 -3.1129 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5562 2.9293 -3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3592 1.8246 -2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 2.3044 -0.6808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7678 2.6532 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 3.5617 -0.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6472 4.0927 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 3.0441 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 1.7209 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 0.8288 3.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5438 0.4158 3.6427 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3303 -0.3376 2.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 -0.4392 4.9254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7844 0.3960 6.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -0.8981 5.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 -1.6799 4.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3426 -2.4836 5.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 -1.3014 4.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5342 -2.5237 3.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -2.8436 4.5866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6246 -1.8746 4.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -2.1165 5.3989 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6763 -0.9509 5.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0221 0.2846 5.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 -3.4618 5.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3755 -3.7483 6.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -4.5934 5.0951 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9782 -5.7683 4.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6323 -6.9482 5.3041 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4282 -6.9669 6.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5331 -7.8682 6.3046 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.9551 -9.6432 4.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -8.1808 4.4892 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3260 -9.3573 4.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -4.2391 4.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2900 1.1396 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7531 0.7539 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 3.9018 -3.9174 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4740 4.0520 -5.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 2.4984 -3.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 4.4548 -4.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0841 3.8456 -3.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3034 2.6990 -4.5185 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7139 2.9981 -4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1106 1.4191 -5.3334 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9810 0.3818 -4.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4220 1.6588 -6.8138 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0900 0.4860 -7.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0876 3.4993 -8.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5605 2.6494 -7.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 4.7791 -4.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7750 5.5500 -4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1322 4.6592 -7.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 5.6306 -6.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1502 7.2634 -7.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 4.6611 -6.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 5.5335 -8.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 6.5639 -6.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 6.1336 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 4.4349 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 6.8946 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 6.6540 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 5.2036 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 6.5577 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5342 1.2661 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6505 3.1751 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 4.6669 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5788 3.4397 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1161 1.3209 3.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 0.3017 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 0.7624 5.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 1.2726 6.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4686 -0.0415 5.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2609 -1.5986 4.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -2.3260 3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 -2.9566 5.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0602 -0.8722 4.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 0.3224 5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 -3.4276 4.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9926 -4.7795 6.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -6.9696 5.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4613 -7.3089 6.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 -9.5691 7.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5162 -10.5257 7.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4730 -1.5609 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 0.0893 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8092 -1.7116 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 -0.2186 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 0.6502 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 1.4802 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 3.3720 -5.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 3.8216 -6.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 5.0727 -5.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 1.7157 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 2.4258 -4.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 2.2732 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 3.6842 -5.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7342 3.1284 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9912 2.5184 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9117 3.6008 -5.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0865 1.0429 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7795 0.8386 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4995 1.8229 -6.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4585 -0.2638 -7.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0
6 5 1 0
71 72 1 0
42 43 1 0
10 11 1 0
55 53 1 0
53 50 1 0
50 49 1 0
49 48 1 0
48 55 1 0
48 47 1 0
55 56 1 0
53 54 1 0
50 51 1 0
39 57 1 0
73 75 1 0
75 77 1 0
77 2 1 0
2 3 1 0
3 4 1 0
4 73 1 0
2 1 1 0
77 78 1 0
75 76 1 0
57 46 1 0
46 44 1 0
44 41 1 0
41 40 1 0
40 39 1 0
44 45 1 0
46 47 1 0
57 58 1 0
37 35 1 0
35 32 1 0
32 30 1 0
32 33 1 1
25 26 1 0
59 60 1 6
23 66 1 0
28 27 2 0
27 26 1 0
18 25 1 0
16 15 1 0
66 67 1 6
15 14 1 0
68 69 1 6
18 19 1 1
16 17 1 0
23 24 1 1
15 68 1 0
28 66 1 0
68 20 1 0
18 17 1 0
18 20 1 0
28 29 1 0
66 64 1 0
64 63 1 0
63 59 1 0
29 59 1 0
20 21 1 0
21 22 1 0
60 62 1 0
22 23 1 0
25 23 1 0
29 30 1 0
59 37 1 0
68 70 1 0
29112 1 1
13 71 1 0
32 34 1 0
71 6 1 0
35 36 1 0
37 38 1 0
6 7 1 0
30 31 1 0
7 9 1 0
60 61 2 0
9 12 1 0
64 65 1 0
12 13 1 0
51 52 1 0
41 42 1 0
39 38 1 0
73 74 1 0
4 5 1 0
9 10 1 0
13 14 1 0
55139 1 6
53137 1 6
50133 1 6
48132 1 1
56140 1 0
54138 1 0
51134 1 0
51135 1 0
39124 1 1
44129 1 6
45130 1 0
46131 1 1
57141 1 6
58142 1 0
42126 1 0
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41125 1 1
43128 1 0
74160 1 0
73159 1 1
2 82 1 6
1 79 1 0
1 80 1 0
1 81 1 0
4 83 1 1
77163 1 1
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75161 1 6
76162 1 0
8 86 1 0
13 91 1 1
7 85 1 6
6 84 1 1
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72158 1 0
10 88 1 0
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11 90 1 0
16 93 1 0
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15 92 1 1
17 95 1 0
17 96 1 0
20100 1 6
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21102 1 0
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27111 1 0
26109 1 0
26110 1 0
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67148 1 0
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19 97 1 0
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24106 1 0
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37123 1 1
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30113 1 1
33115 1 0
33116 1 0
33117 1 0
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70154 1 0
70155 1 0
70156 1 0
34118 1 0
34119 1 0
34120 1 0
36122 1 0
31114 1 0
65147 1 0
52136 1 0
M END
3D SDF for NP0037488 (stachyssaponin A)
Mrv1652306202122243D
164172 0 0 0 0 999 V2000
10.0265 3.2328 -8.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6347 2.8735 -7.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8742 4.0379 -6.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4992 3.8602 -5.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0994 3.6276 -5.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 4.8373 -5.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1475 5.4414 -6.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3052 6.2461 -6.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8907 6.3296 -6.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7900 5.6535 -7.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6059 6.4444 -7.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4188 6.7466 -5.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0205 5.7021 -4.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6607 5.3603 -4.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 4.9312 -3.5044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3178 6.1483 -2.8015 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7246 5.6817 -1.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5175 4.7044 -1.6564 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7396 5.6108 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 4.1080 -3.1129 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5562 2.9293 -3.1895 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3592 1.8246 -2.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3013 2.3044 -0.6808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7678 2.6532 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 3.5617 -0.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6472 4.0927 0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5452 3.0441 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 1.7209 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 0.8288 3.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5438 0.4158 3.6427 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3303 -0.3376 2.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 -0.4392 4.9254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7844 0.3960 6.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -0.8981 5.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 -1.6799 4.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3426 -2.4836 5.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 -1.3014 4.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5342 -2.5237 3.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -2.8436 4.5866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6246 -1.8746 4.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -2.1165 5.3989 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6763 -0.9509 5.2685 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0221 0.2846 5.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 -3.4618 5.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3755 -3.7483 6.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -4.5934 5.0951 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9782 -5.7683 4.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6323 -6.9482 5.3041 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4282 -6.9669 6.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5331 -7.8682 6.3046 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4657 -8.9952 7.3368 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5760 -9.8782 7.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4970 -8.3202 4.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9551 -9.6432 4.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -8.1808 4.4892 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3260 -9.3573 4.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -4.2391 4.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0808 -5.2234 4.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 -0.3404 2.7953 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2387 0.2514 2.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 1.0487 3.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -0.2311 1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -1.0749 1.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5790 -0.1646 0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2017 -0.9523 -0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2900 1.1396 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7531 0.7539 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 3.9018 -3.9174 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4740 4.0520 -5.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 2.4984 -3.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 4.4548 -4.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0841 3.8456 -3.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3034 2.6990 -4.5185 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7139 2.9981 -4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1106 1.4191 -5.3334 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9810 0.3818 -4.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4220 1.6588 -6.8138 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0900 0.4860 -7.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0876 3.4993 -8.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8320 2.4081 -9.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4638 4.1096 -9.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5605 2.6494 -7.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 4.7791 -4.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7750 5.5500 -4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1322 4.6592 -7.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 5.6306 -6.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1502 7.2634 -7.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 4.6611 -6.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 5.5335 -8.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 6.5639 -6.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 6.1336 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 4.4349 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 6.8946 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 6.6540 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 5.2036 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 6.5577 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6705 5.1256 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 6.4951 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 5.9899 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 4.8964 -3.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 2.4762 -4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5748 3.3220 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 1.2661 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 1.1061 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4567 1.8249 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8694 2.9161 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 3.4816 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 3.1751 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 4.6669 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 4.7773 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 3.4397 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 1.4846 3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 1.3209 3.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 0.3017 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 0.7624 5.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 1.2726 6.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 -0.1880 6.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 -0.0415 5.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -1.4004 6.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2609 -1.5986 4.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -2.3260 3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 -2.9566 5.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 -0.8232 4.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 -2.8546 5.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -2.1013 6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5207 -1.0597 5.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0602 -0.8722 4.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 0.3224 5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 -3.4276 4.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -4.7134 6.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -4.7795 6.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -6.9696 5.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4613 -7.3089 6.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 -9.5691 7.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 -8.5765 8.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5162 -10.5257 7.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0873 -7.6221 4.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5627 -9.8885 5.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 -8.0650 3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8889 -10.0997 4.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -4.2639 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 -4.8467 3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 0.1802 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -1.9047 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -1.5609 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 0.0893 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8092 -1.7116 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 -0.2186 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 0.6502 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 1.4802 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 3.3720 -5.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 3.8216 -6.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 5.0727 -5.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 1.7157 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 2.4258 -4.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 2.2732 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 3.6842 -5.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7342 3.1284 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9912 2.5184 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9117 3.6008 -5.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0865 1.0429 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7795 0.8386 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4995 1.8229 -6.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4585 -0.2638 -7.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0 0 0 0
6 5 1 0 0 0 0
71 72 1 0 0 0 0
42 43 1 0 0 0 0
10 11 1 0 0 0 0
55 53 1 0 0 0 0
53 50 1 0 0 0 0
50 49 1 0 0 0 0
49 48 1 0 0 0 0
48 55 1 0 0 0 0
48 47 1 0 0 0 0
55 56 1 0 0 0 0
53 54 1 0 0 0 0
50 51 1 0 0 0 0
39 57 1 0 0 0 0
73 75 1 0 0 0 0
75 77 1 0 0 0 0
77 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 73 1 0 0 0 0
2 1 1 0 0 0 0
77 78 1 0 0 0 0
75 76 1 0 0 0 0
57 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
57 58 1 0 0 0 0
37 35 1 0 0 0 0
35 32 1 0 0 0 0
32 30 1 0 0 0 0
32 33 1 1 0 0 0
25 26 1 0 0 0 0
59 60 1 6 0 0 0
23 66 1 0 0 0 0
28 27 2 0 0 0 0
27 26 1 0 0 0 0
18 25 1 0 0 0 0
16 15 1 0 0 0 0
66 67 1 6 0 0 0
15 14 1 0 0 0 0
68 69 1 6 0 0 0
18 19 1 1 0 0 0
16 17 1 0 0 0 0
23 24 1 1 0 0 0
15 68 1 0 0 0 0
28 66 1 0 0 0 0
68 20 1 0 0 0 0
18 17 1 0 0 0 0
18 20 1 0 0 0 0
28 29 1 0 0 0 0
66 64 1 0 0 0 0
64 63 1 0 0 0 0
63 59 1 0 0 0 0
29 59 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
60 62 1 0 0 0 0
22 23 1 0 0 0 0
25 23 1 0 0 0 0
29 30 1 0 0 0 0
59 37 1 0 0 0 0
68 70 1 0 0 0 0
29112 1 1 0 0 0
13 71 1 0 0 0 0
32 34 1 0 0 0 0
71 6 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
6 7 1 0 0 0 0
30 31 1 0 0 0 0
7 9 1 0 0 0 0
60 61 2 0 0 0 0
9 12 1 0 0 0 0
64 65 1 0 0 0 0
12 13 1 0 0 0 0
51 52 1 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
73 74 1 0 0 0 0
4 5 1 0 0 0 0
9 10 1 0 0 0 0
13 14 1 0 0 0 0
55139 1 6 0 0 0
53137 1 6 0 0 0
50133 1 6 0 0 0
48132 1 1 0 0 0
56140 1 0 0 0 0
54138 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
39124 1 1 0 0 0
44129 1 6 0 0 0
45130 1 0 0 0 0
46131 1 1 0 0 0
57141 1 6 0 0 0
58142 1 0 0 0 0
42126 1 0 0 0 0
42127 1 0 0 0 0
41125 1 1 0 0 0
43128 1 0 0 0 0
74160 1 0 0 0 0
73159 1 1 0 0 0
2 82 1 6 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
4 83 1 1 0 0 0
77163 1 1 0 0 0
78164 1 0 0 0 0
75161 1 6 0 0 0
76162 1 0 0 0 0
8 86 1 0 0 0 0
13 91 1 1 0 0 0
7 85 1 6 0 0 0
6 84 1 1 0 0 0
71157 1 6 0 0 0
72158 1 0 0 0 0
10 88 1 0 0 0 0
10 89 1 0 0 0 0
9 87 1 6 0 0 0
11 90 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
15 92 1 1 0 0 0
17 95 1 0 0 0 0
17 96 1 0 0 0 0
20100 1 6 0 0 0
21101 1 0 0 0 0
21102 1 0 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
27111 1 0 0 0 0
26109 1 0 0 0 0
26110 1 0 0 0 0
25108 1 6 0 0 0
67148 1 0 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
69151 1 0 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
19 97 1 0 0 0 0
19 98 1 0 0 0 0
19 99 1 0 0 0 0
24105 1 0 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
64146 1 6 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
37123 1 1 0 0 0
35121 1 6 0 0 0
30113 1 1 0 0 0
33115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
62143 1 0 0 0 0
70154 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
34118 1 0 0 0 0
34119 1 0 0 0 0
34120 1 0 0 0 0
36122 1 0 0 0 0
31114 1 0 0 0 0
65147 1 0 0 0 0
52136 1 0 0 0 0
M END
> <DATABASE_ID>
NP0037488
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])[C@]([H])(O[H])[C@@]3(C(=C([H])C([H])([H])[C@]4([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[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([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@@]34C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O25/c1-19-29(58)33(62)35(64)43(71-19)76-38-31(60)22(17-55)73-45(36(38)65)75-27-12-13-50(6)24(48(27,2)3)11-14-51(7)25(50)10-9-20-28-40(67)49(4,5)41(68)42(53(28,47(69)70)15-26(57)52(20,51)8)78-46-37(66)39(32(61)23(18-56)74-46)77-44-34(63)30(59)21(16-54)72-44/h9,19,21-46,54-68H,10-18H2,1-8H3,(H,69,70)/t19-,21+,22+,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,50-,51+,52-,53-/m0/s1
> <INCHI_KEY>
WWCMTPDQHDBIPM-VZGQUWMQSA-N
> <FORMULA>
C53H86O25
> <MOLECULAR_WEIGHT>
1123.246
> <EXACT_MASS>
1122.545818269
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
116.97096758253534
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,4R,4aS,6S,6aS,6bR,8aS,10S,12aR,12bR,14bS)-4-{[(2S,3S,4R,5S,6S)-4-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-1,3,6-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
-0.09
> <JCHEM_LOGP>
-3.3447398586666663
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.694902559477523
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0747039210802605
> <JCHEM_PKA_STRONGEST_BASIC>
-3.655245437273341
> <JCHEM_POLAR_SURFACE_AREA>
414.59000000000003
> <JCHEM_REFRACTIVITY>
261.4485000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.35e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,4aS,6S,6aS,6bR,8aS,10S,12aR,12bR,14bS)-4-{[(2S,3S,4R,5S,6S)-4-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-1,3,6-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037488 (stachyssaponin A)
RDKit 3D
164172 0 0 0 0 0 0 0 0999 V2000
10.0265 3.2328 -8.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6347 2.8735 -7.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8742 4.0379 -6.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4992 3.8602 -5.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0994 3.6276 -5.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3004 4.8373 -5.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1475 5.4414 -6.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3052 6.2461 -6.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8907 6.3296 -6.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7900 5.6535 -7.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 6.4444 -7.3790 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4188 6.7466 -5.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0205 5.7021 -4.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6607 5.3603 -4.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 4.9312 -3.5044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3178 6.1483 -2.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 5.6817 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5175 4.7044 -1.6564 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7396 5.6108 -1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 4.1080 -3.1129 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5562 2.9293 -3.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3592 1.8246 -2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 2.3044 -0.6808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7678 2.6532 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6381 3.5617 -0.5650 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6472 4.0927 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 3.0441 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 1.7209 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 0.8288 3.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5438 0.4158 3.6427 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3303 -0.3376 2.7256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 -0.4392 4.9254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7844 0.3960 6.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7945 -0.8981 5.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 -1.6799 4.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3426 -2.4836 5.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 -1.3014 4.0241 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5342 -2.5237 3.6652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5863 -2.8436 4.5866 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6246 -1.8746 4.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6904 -2.1165 5.3989 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6763 -0.9509 5.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0221 0.2846 5.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 -3.4618 5.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3755 -3.7483 6.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3173 -4.5934 5.0951 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9782 -5.7683 4.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6323 -6.9482 5.3041 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4282 -6.9669 6.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5331 -7.8682 6.3046 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4657 -8.9952 7.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5760 -9.8782 7.1761 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4970 -8.3202 4.8385 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9551 -9.6432 4.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -8.1808 4.4892 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3260 -9.3573 4.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1153 -4.2391 4.2126 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0808 -5.2234 4.3672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 -0.3404 2.7953 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2387 0.2514 2.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6720 1.0487 3.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0746 -0.2311 1.8716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -1.0749 1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5790 -0.1646 0.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2017 -0.9523 -0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2900 1.1396 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7531 0.7539 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 3.9018 -3.9174 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4740 4.0520 -5.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4165 2.4984 -3.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9264 4.4548 -4.4509 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0841 3.8456 -3.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3034 2.6990 -4.5185 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7139 2.9981 -4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1106 1.4191 -5.3334 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9810 0.3818 -4.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4220 1.6588 -6.8138 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0900 0.4860 -7.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0876 3.4993 -8.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8320 2.4081 -9.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4638 4.1096 -9.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5605 2.6494 -7.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 4.7791 -4.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7750 5.5500 -4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1322 4.6592 -7.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0426 5.6306 -6.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1502 7.2634 -7.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5294 4.6611 -6.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 5.5335 -8.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 6.5639 -6.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 6.1336 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5892 4.4349 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 6.8946 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 6.6540 -3.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5317 5.2036 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 6.5577 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6705 5.1256 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 6.4951 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 5.9899 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 4.8964 -3.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 2.4762 -4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5748 3.3220 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 1.2661 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1800 1.1061 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4567 1.8249 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8694 2.9161 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 3.4816 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 3.1751 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 4.6669 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 4.7773 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 3.4397 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 1.4846 3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 1.3209 3.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 0.3017 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 0.7624 5.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4067 1.2726 6.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 -0.1880 6.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 -0.0415 5.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7378 -1.4004 6.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2609 -1.5986 4.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -2.3260 3.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 -2.9566 5.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 -0.8232 4.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1808 -2.8546 5.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2789 -2.1013 6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5207 -1.0597 5.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0602 -0.8722 4.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 0.3224 5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8456 -3.4276 4.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -4.7134 6.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -4.7795 6.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5714 -6.9696 5.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4613 -7.3089 6.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5381 -9.5691 7.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 -8.5765 8.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5162 -10.5257 7.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0873 -7.6221 4.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5627 -9.8885 5.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 -8.0650 3.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8889 -10.0997 4.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -4.2639 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2960 -4.8467 3.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 0.1802 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -1.9047 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -1.5609 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 0.0893 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8092 -1.7116 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 -0.2186 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9021 0.6502 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 1.4802 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 3.3720 -5.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 3.8216 -6.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 5.0727 -5.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 1.7157 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 2.4258 -4.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6219 2.2732 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 3.6842 -5.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7342 3.1284 -3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9912 2.5184 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9117 3.6008 -5.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0865 1.0429 -5.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7795 0.8386 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4995 1.8229 -6.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4585 -0.2638 -7.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0
6 5 1 0
71 72 1 0
42 43 1 0
10 11 1 0
55 53 1 0
53 50 1 0
50 49 1 0
49 48 1 0
48 55 1 0
48 47 1 0
55 56 1 0
53 54 1 0
50 51 1 0
39 57 1 0
73 75 1 0
75 77 1 0
77 2 1 0
2 3 1 0
3 4 1 0
4 73 1 0
2 1 1 0
77 78 1 0
75 76 1 0
57 46 1 0
46 44 1 0
44 41 1 0
41 40 1 0
40 39 1 0
44 45 1 0
46 47 1 0
57 58 1 0
37 35 1 0
35 32 1 0
32 30 1 0
32 33 1 1
25 26 1 0
59 60 1 6
23 66 1 0
28 27 2 0
27 26 1 0
18 25 1 0
16 15 1 0
66 67 1 6
15 14 1 0
68 69 1 6
18 19 1 1
16 17 1 0
23 24 1 1
15 68 1 0
28 66 1 0
68 20 1 0
18 17 1 0
18 20 1 0
28 29 1 0
66 64 1 0
64 63 1 0
63 59 1 0
29 59 1 0
20 21 1 0
21 22 1 0
60 62 1 0
22 23 1 0
25 23 1 0
29 30 1 0
59 37 1 0
68 70 1 0
29112 1 1
13 71 1 0
32 34 1 0
71 6 1 0
35 36 1 0
37 38 1 0
6 7 1 0
30 31 1 0
7 9 1 0
60 61 2 0
9 12 1 0
64 65 1 0
12 13 1 0
51 52 1 0
41 42 1 0
39 38 1 0
73 74 1 0
4 5 1 0
9 10 1 0
13 14 1 0
55139 1 6
53137 1 6
50133 1 6
48132 1 1
56140 1 0
54138 1 0
51134 1 0
51135 1 0
39124 1 1
44129 1 6
45130 1 0
46131 1 1
57141 1 6
58142 1 0
42126 1 0
42127 1 0
41125 1 1
43128 1 0
74160 1 0
73159 1 1
2 82 1 6
1 79 1 0
1 80 1 0
1 81 1 0
4 83 1 1
77163 1 1
78164 1 0
75161 1 6
76162 1 0
8 86 1 0
13 91 1 1
7 85 1 6
6 84 1 1
71157 1 6
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10 89 1 0
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20100 1 6
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21102 1 0
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27111 1 0
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67150 1 0
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24106 1 0
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37123 1 1
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30113 1 1
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70154 1 0
70155 1 0
70156 1 0
34118 1 0
34119 1 0
34120 1 0
36122 1 0
31114 1 0
65147 1 0
52136 1 0
M END
PDB for NP0037488 (stachyssaponin A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 10.027 3.233 -8.752 0.00 0.00 C+0 HETATM 2 C UNK 0 9.635 2.874 -7.323 0.00 0.00 C+0 HETATM 3 O UNK 0 9.874 4.038 -6.511 0.00 0.00 O+0 HETATM 4 C UNK 0 9.499 3.860 -5.136 0.00 0.00 C+0 HETATM 5 O UNK 0 8.099 3.628 -5.004 0.00 0.00 O+0 HETATM 6 C UNK 0 7.300 4.837 -5.006 0.00 0.00 C+0 HETATM 7 C UNK 0 7.147 5.441 -6.417 0.00 0.00 C+0 HETATM 8 O UNK 0 8.305 6.246 -6.699 0.00 0.00 O+0 HETATM 9 C UNK 0 5.891 6.330 -6.539 0.00 0.00 C+0 HETATM 10 C UNK 0 4.790 5.654 -7.376 0.00 0.00 C+0 HETATM 11 O UNK 0 3.606 6.444 -7.379 0.00 0.00 O+0 HETATM 12 O UNK 0 5.419 6.747 -5.248 0.00 0.00 O+0 HETATM 13 C UNK 0 5.021 5.702 -4.361 0.00 0.00 C+0 HETATM 14 O UNK 0 3.661 5.360 -4.646 0.00 0.00 O+0 HETATM 15 C UNK 0 2.908 4.931 -3.504 0.00 0.00 C+0 HETATM 16 C UNK 0 2.318 6.148 -2.801 0.00 0.00 C+0 HETATM 17 C UNK 0 1.725 5.682 -1.484 0.00 0.00 C+0 HETATM 18 C UNK 0 0.518 4.704 -1.656 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.740 5.611 -1.481 0.00 0.00 C+0 HETATM 20 C UNK 0 0.444 4.108 -3.113 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.556 2.929 -3.189 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.359 1.825 -2.153 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.301 2.304 -0.681 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.768 2.653 -0.265 0.00 0.00 C+0 HETATM 25 C UNK 0 0.638 3.562 -0.565 0.00 0.00 C+0 HETATM 26 C UNK 0 0.647 4.093 0.890 0.00 0.00 C+0 HETATM 27 C UNK 0 0.545 3.044 1.960 0.00 0.00 C+0 HETATM 28 C UNK 0 0.364 1.721 1.763 0.00 0.00 C+0 HETATM 29 C UNK 0 0.183 0.829 3.005 0.00 0.00 C+0 HETATM 30 C UNK 0 1.544 0.416 3.643 0.00 0.00 C+0 HETATM 31 O UNK 0 2.330 -0.338 2.726 0.00 0.00 O+0 HETATM 32 C UNK 0 1.397 -0.439 4.925 0.00 0.00 C+0 HETATM 33 C UNK 0 0.784 0.396 6.072 0.00 0.00 C+0 HETATM 34 C UNK 0 2.795 -0.898 5.413 0.00 0.00 C+0 HETATM 35 C UNK 0 0.539 -1.680 4.582 0.00 0.00 C+0 HETATM 36 O UNK 0 0.343 -2.484 5.758 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.849 -1.301 4.024 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.534 -2.524 3.665 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.586 -2.844 4.587 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.625 -1.875 4.468 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.690 -2.116 5.399 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.676 -0.951 5.269 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.022 0.285 5.569 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.358 -3.462 5.092 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.375 -3.748 6.056 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.317 -4.593 5.095 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.978 -5.768 4.578 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.632 -6.948 5.304 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.428 -6.967 6.507 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.533 -7.868 6.305 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.466 -8.995 7.337 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.576 -9.878 7.176 0.00 0.00 O+0 HETATM 53 C UNK 0 -6.497 -8.320 4.838 0.00 0.00 C+0 HETATM 54 O UNK 0 -6.955 -9.643 4.571 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.027 -8.181 4.489 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.326 -9.357 4.920 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.115 -4.239 4.213 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.081 -5.223 4.367 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.821 -0.340 2.795 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.239 0.251 2.808 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.672 1.049 3.630 0.00 0.00 O+0 HETATM 62 O UNK 0 -3.075 -0.231 1.872 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.508 -1.075 1.477 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.579 -0.165 0.240 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.202 -0.952 -0.899 0.00 0.00 O+0 HETATM 66 C UNK 0 0.290 1.140 0.326 0.00 0.00 C+0 HETATM 67 C UNK 0 1.753 0.754 -0.063 0.00 0.00 C+0 HETATM 68 C UNK 0 1.800 3.902 -3.917 0.00 0.00 C+0 HETATM 69 C UNK 0 1.474 4.052 -5.433 0.00 0.00 C+0 HETATM 70 C UNK 0 2.417 2.498 -3.756 0.00 0.00 C+0 HETATM 71 C UNK 0 5.926 4.455 -4.451 0.00 0.00 C+0 HETATM 72 O UNK 0 6.084 3.846 -3.156 0.00 0.00 O+0 HETATM 73 C UNK 0 10.303 2.699 -4.519 0.00 0.00 C+0 HETATM 74 O UNK 0 11.714 2.998 -4.479 0.00 0.00 O+0 HETATM 75 C UNK 0 10.111 1.419 -5.333 0.00 0.00 C+0 HETATM 76 O UNK 0 10.981 0.382 -4.850 0.00 0.00 O+0 HETATM 77 C UNK 0 10.422 1.659 -6.814 0.00 0.00 C+0 HETATM 78 O UNK 0 10.090 0.486 -7.560 0.00 0.00 O+0 HETATM 79 H UNK 0 11.088 3.499 -8.812 0.00 0.00 H+0 HETATM 80 H UNK 0 9.832 2.408 -9.444 0.00 0.00 H+0 HETATM 81 H UNK 0 9.464 4.110 -9.091 0.00 0.00 H+0 HETATM 82 H UNK 0 8.560 2.649 -7.326 0.00 0.00 H+0 HETATM 83 H UNK 0 9.785 4.779 -4.611 0.00 0.00 H+0 HETATM 84 H UNK 0 7.775 5.550 -4.318 0.00 0.00 H+0 HETATM 85 H UNK 0 7.132 4.659 -7.185 0.00 0.00 H+0 HETATM 86 H UNK 0 9.043 5.631 -6.889 0.00 0.00 H+0 HETATM 87 H UNK 0 6.150 7.263 -7.053 0.00 0.00 H+0 HETATM 88 H UNK 0 4.529 4.661 -6.999 0.00 0.00 H+0 HETATM 89 H UNK 0 5.121 5.534 -8.412 0.00 0.00 H+0 HETATM 90 H UNK 0 3.374 6.564 -6.434 0.00 0.00 H+0 HETATM 91 H UNK 0 5.085 6.134 -3.356 0.00 0.00 H+0 HETATM 92 H UNK 0 3.589 4.435 -2.801 0.00 0.00 H+0 HETATM 93 H UNK 0 3.096 6.895 -2.604 0.00 0.00 H+0 HETATM 94 H UNK 0 1.577 6.654 -3.432 0.00 0.00 H+0 HETATM 95 H UNK 0 2.532 5.204 -0.914 0.00 0.00 H+0 HETATM 96 H UNK 0 1.439 6.558 -0.887 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.671 5.126 -1.771 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.663 6.495 -2.128 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.854 5.990 -0.463 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.055 4.896 -3.701 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.542 2.476 -4.186 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.575 3.322 -3.085 0.00 0.00 H+0 HETATM 103 H UNK 0 0.534 1.266 -2.420 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.180 1.106 -2.277 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.457 1.825 -0.453 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.869 2.916 0.791 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.180 3.482 -0.835 0.00 0.00 H+0 HETATM 108 H UNK 0 1.651 3.175 -0.739 0.00 0.00 H+0 HETATM 109 H UNK 0 1.563 4.667 1.071 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.189 4.777 1.058 0.00 0.00 H+0 HETATM 111 H UNK 0 0.579 3.440 2.975 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.273 1.485 3.761 0.00 0.00 H+0 HETATM 113 H UNK 0 2.116 1.321 3.888 0.00 0.00 H+0 HETATM 114 H UNK 0 2.878 0.302 2.235 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.220 0.762 5.845 0.00 0.00 H+0 HETATM 116 H UNK 0 1.407 1.273 6.287 0.00 0.00 H+0 HETATM 117 H UNK 0 0.714 -0.188 6.997 0.00 0.00 H+0 HETATM 118 H UNK 0 3.469 -0.042 5.528 0.00 0.00 H+0 HETATM 119 H UNK 0 2.738 -1.400 6.385 0.00 0.00 H+0 HETATM 120 H UNK 0 3.261 -1.599 4.711 0.00 0.00 H+0 HETATM 121 H UNK 0 1.047 -2.326 3.854 0.00 0.00 H+0 HETATM 122 H UNK 0 1.177 -2.957 5.925 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.399 -0.823 4.846 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.181 -2.855 5.606 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.279 -2.101 6.417 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.521 -1.060 5.955 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.060 -0.872 4.246 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.209 0.322 5.025 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.846 -3.428 4.110 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.529 -4.713 6.014 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.993 -4.779 6.128 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.571 -6.970 5.575 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.461 -7.309 6.473 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.538 -9.569 7.248 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.493 -8.576 8.349 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.516 -10.526 7.903 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.087 -7.622 4.233 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.563 -9.889 5.303 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.861 -8.065 3.414 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.889 -10.100 4.617 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.411 -4.264 3.156 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.296 -4.847 3.922 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.938 0.180 2.086 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.209 -1.905 1.315 0.00 0.00 H+0 HETATM 145 H UNK 0 0.473 -1.561 1.524 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.621 0.089 0.066 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.809 -1.712 -0.940 0.00 0.00 H+0 HETATM 148 H UNK 0 2.035 -0.219 0.350 0.00 0.00 H+0 HETATM 149 H UNK 0 1.902 0.650 -1.138 0.00 0.00 H+0 HETATM 150 H UNK 0 2.491 1.480 0.296 0.00 0.00 H+0 HETATM 151 H UNK 0 0.677 3.372 -5.750 0.00 0.00 H+0 HETATM 152 H UNK 0 2.343 3.822 -6.060 0.00 0.00 H+0 HETATM 153 H UNK 0 1.151 5.073 -5.668 0.00 0.00 H+0 HETATM 154 H UNK 0 1.773 1.716 -4.170 0.00 0.00 H+0 HETATM 155 H UNK 0 3.371 2.426 -4.292 0.00 0.00 H+0 HETATM 156 H UNK 0 2.622 2.273 -2.707 0.00 0.00 H+0 HETATM 157 H UNK 0 5.465 3.684 -5.080 0.00 0.00 H+0 HETATM 158 H UNK 0 6.734 3.128 -3.282 0.00 0.00 H+0 HETATM 159 H UNK 0 9.991 2.518 -3.484 0.00 0.00 H+0 HETATM 160 H UNK 0 11.912 3.601 -5.223 0.00 0.00 H+0 HETATM 161 H UNK 0 9.086 1.043 -5.226 0.00 0.00 H+0 HETATM 162 H UNK 0 11.780 0.839 -4.512 0.00 0.00 H+0 HETATM 163 H UNK 0 11.499 1.823 -6.939 0.00 0.00 H+0 HETATM 164 H UNK 0 10.459 -0.264 -7.050 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 77 3 1 82 CONECT 3 2 4 CONECT 4 3 73 5 83 CONECT 5 6 4 CONECT 6 5 71 7 84 CONECT 7 8 6 9 85 CONECT 8 7 86 CONECT 9 7 12 10 87 CONECT 10 11 9 88 89 CONECT 11 10 90 CONECT 12 9 13 CONECT 13 71 12 14 91 CONECT 14 15 13 CONECT 15 16 14 68 92 CONECT 16 15 17 93 94 CONECT 17 16 18 95 96 CONECT 18 25 19 17 20 CONECT 19 18 97 98 99 CONECT 20 68 18 21 100 CONECT 21 20 22 101 102 CONECT 22 21 23 103 104 CONECT 23 66 24 22 25 CONECT 24 23 105 106 107 CONECT 25 26 18 23 108 CONECT 26 25 27 109 110 CONECT 27 28 26 111 CONECT 28 27 66 29 CONECT 29 28 59 30 112 CONECT 30 32 29 31 113 CONECT 31 30 114 CONECT 32 35 30 33 34 CONECT 33 32 115 116 117 CONECT 34 32 118 119 120 CONECT 35 37 32 36 121 CONECT 36 35 122 CONECT 37 35 59 38 123 CONECT 38 37 39 CONECT 39 57 40 38 124 CONECT 40 41 39 CONECT 41 44 40 42 125 CONECT 42 43 41 126 127 CONECT 43 42 128 CONECT 44 46 41 45 129 CONECT 45 44 130 CONECT 46 57 44 47 131 CONECT 47 48 46 CONECT 48 49 55 47 132 CONECT 49 50 48 CONECT 50 53 49 51 133 CONECT 51 50 52 134 135 CONECT 52 51 136 CONECT 53 55 50 54 137 CONECT 54 53 138 CONECT 55 53 48 56 139 CONECT 56 55 140 CONECT 57 39 46 58 141 CONECT 58 57 142 CONECT 59 60 63 29 37 CONECT 60 59 62 61 CONECT 61 60 CONECT 62 60 143 CONECT 63 64 59 144 145 CONECT 64 66 63 65 146 CONECT 65 64 147 CONECT 66 23 67 28 64 CONECT 67 66 148 149 150 CONECT 68 69 15 20 70 CONECT 69 68 151 152 153 CONECT 70 68 154 155 156 CONECT 71 72 13 6 157 CONECT 72 71 158 CONECT 73 75 4 74 159 CONECT 74 73 160 CONECT 75 73 77 76 161 CONECT 76 75 162 CONECT 77 75 2 78 163 CONECT 78 77 164 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 4 CONECT 84 6 CONECT 85 7 CONECT 86 8 CONECT 87 9 CONECT 88 10 CONECT 89 10 CONECT 90 11 CONECT 91 13 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 17 CONECT 96 17 CONECT 97 19 CONECT 98 19 CONECT 99 19 CONECT 100 20 CONECT 101 21 CONECT 102 21 CONECT 103 22 CONECT 104 22 CONECT 105 24 CONECT 106 24 CONECT 107 24 CONECT 108 25 CONECT 109 26 CONECT 110 26 CONECT 111 27 CONECT 112 29 CONECT 113 30 CONECT 114 31 CONECT 115 33 CONECT 116 33 CONECT 117 33 CONECT 118 34 CONECT 119 34 CONECT 120 34 CONECT 121 35 CONECT 122 36 CONECT 123 37 CONECT 124 39 CONECT 125 41 CONECT 126 42 CONECT 127 42 CONECT 128 43 CONECT 129 44 CONECT 130 45 CONECT 131 46 CONECT 132 48 CONECT 133 50 CONECT 134 51 CONECT 135 51 CONECT 136 52 CONECT 137 53 CONECT 138 54 CONECT 139 55 CONECT 140 56 CONECT 141 57 CONECT 142 58 CONECT 143 62 CONECT 144 63 CONECT 145 63 CONECT 146 64 CONECT 147 65 CONECT 148 67 CONECT 149 67 CONECT 150 67 CONECT 151 69 CONECT 152 69 CONECT 153 69 CONECT 154 70 CONECT 155 70 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 CONECT 162 76 CONECT 163 77 CONECT 164 78 MASTER 0 0 0 0 0 0 0 0 164 0 344 0 END SMILES for NP0037488 (stachyssaponin A)[H]OC(=O)[C@@]12C([H])([H])[C@]([H])(O[H])[C@@]3(C(=C([H])C([H])([H])[C@]4([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[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([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@@]34C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0037488 (stachyssaponin A)InChI=1S/C53H86O25/c1-19-29(58)33(62)35(64)43(71-19)76-38-31(60)22(17-55)73-45(36(38)65)75-27-12-13-50(6)24(48(27,2)3)11-14-51(7)25(50)10-9-20-28-40(67)49(4,5)41(68)42(53(28,47(69)70)15-26(57)52(20,51)8)78-46-37(66)39(32(61)23(18-56)74-46)77-44-34(63)30(59)21(16-54)72-44/h9,19,21-46,54-68H,10-18H2,1-8H3,(H,69,70)/t19-,21+,22+,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,50-,51+,52-,53-/m0/s1 3D Structure for NP0037488 (stachyssaponin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H86O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1123.2460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1122.54582 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,4R,4aS,6S,6aS,6bR,8aS,10S,12aR,12bR,14bS)-4-{[(2S,3S,4R,5S,6S)-4-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-1,3,6-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,4R,4aS,6S,6aS,6bR,8aS,10S,12aR,12bR,14bS)-4-{[(2S,3S,4R,5S,6S)-4-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-1,3,6-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]12C([H])([H])[C@]([H])(O[H])[C@@]3(C(=C([H])C([H])([H])[C@]4([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[H])[C@@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([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@@]34C([H])([H])[H])[C@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]1([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86O25/c1-19-29(58)33(62)35(64)43(71-19)76-38-31(60)22(17-55)73-45(36(38)65)75-27-12-13-50(6)24(48(27,2)3)11-14-51(7)25(50)10-9-20-28-40(67)49(4,5)41(68)42(53(28,47(69)70)15-26(57)52(20,51)8)78-46-37(66)39(32(61)23(18-56)74-46)77-44-34(63)30(59)21(16-54)72-44/h9,19,21-46,54-68H,10-18H2,1-8H3,(H,69,70)/t19-,21+,22+,23-,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44+,45-,46+,50-,51+,52-,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WWCMTPDQHDBIPM-VZGQUWMQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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