Showing NP-Card for tetrapteroside A (NP0038148)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:54:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:10:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038148 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | tetrapteroside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | tetrapteroside A is found in Tetrapleura tetraptera. tetrapteroside A was first documented in 2009 (Note, O. P., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038148 (tetrapteroside A)
Mrv1652306202122543D
213222 0 0 0 0 999 V2000
1.6469 7.7717 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 7.7045 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 6.5218 -1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9582 5.2933 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 6.9664 -2.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9193 6.1800 -0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4953 5.6378 0.9882 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3873 4.1360 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 3.3904 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 3.9054 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 1.8984 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 1.1792 1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6642 1.4652 1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 0.0366 1.6465 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2167 -0.3718 1.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0639 -0.0733 0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3800 -0.5982 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1750 -0.3476 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6998 -1.0972 -1.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8790 -0.2283 -2.5346 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7461 -0.3180 -3.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6799 0.5819 -3.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3329 -0.1484 -3.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2882 -1.1824 -2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 0.8608 -2.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9511 0.1719 -3.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 0.6361 -2.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0136 1.6601 -3.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8096 2.8222 -3.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 2.0482 -2.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1885 2.8165 -3.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 4.1845 -3.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7452 4.9253 -2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9778 5.2033 -1.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0117 4.5305 -0.0392 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0507 5.0527 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2373 4.8965 -2.2447 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4047 5.4608 -1.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 5.4963 -3.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1956 5.3955 -4.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 4.7811 -4.3224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2173 5.7231 -5.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 0.7502 -1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1169 1.1054 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.0202 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5232 -0.3461 0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3385 -1.5118 1.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8826 -1.3231 1.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2789 -0.2339 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2309 -0.9262 -0.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7588 -0.8495 -0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3992 -2.2219 -0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1078 -2.8674 1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9813 -2.1000 2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5805 -2.7300 1.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2979 -3.3142 2.9989 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0815 -4.5490 3.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 -5.1000 2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7804 -6.4031 3.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3211 -7.0294 4.3654 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0234 -8.3596 4.7243 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5370 -9.4979 3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 -8.7403 6.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5507 -8.1944 4.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0074 -7.6231 3.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3250 -6.2812 2.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8818 -5.2129 3.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3415 -4.7274 4.8559 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1483 -4.8438 3.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6815 -5.9314 1.4617 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0297 -4.6317 0.9856 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4971 -4.4684 1.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7029 -5.2587 0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1704 -6.5917 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 0.2781 -0.7735 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6820 0.3766 -2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 1.6480 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 -0.1271 -1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9903 -0.5634 -1.8979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7629 -1.5877 -1.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7693 -2.2690 -1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 1.9303 -3.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 2.6853 -3.7246 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3996 3.8363 -4.7378 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1868 3.3241 -6.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 1.7887 -3.9807 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9016 2.5381 -3.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0562 -0.5580 -3.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1361 -1.9176 -3.7188 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6782 -2.0623 -5.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8611 -3.4079 -5.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4137 -2.9209 -2.8044 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0177 -4.2206 -2.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4839 -2.4103 -1.3696 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9385 -3.3998 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0529 0.1191 2.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3778 -0.3774 2.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2083 -0.0867 3.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7412 0.6801 4.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7513 0.3257 3.2461 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9746 -0.0249 4.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 8.6897 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 6.9337 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 8.6016 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 4.4726 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 4.9374 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 5.5080 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 7.2959 -3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 7.0928 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 5.4887 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 6.1396 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 5.9037 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 3.6308 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 3.5506 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 4.9952 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 3.5493 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0978 -0.3240 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 -0.4050 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2062 -1.4604 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3470 -1.6782 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 -1.3205 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0242 0.8163 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 0.9139 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -0.6423 -4.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3714 -1.5436 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.2523 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2492 1.1144 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 1.2652 -4.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 2.5214 -3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 2.6283 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 4.2368 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9709 6.2843 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 3.4523 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 4.6837 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 5.2039 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 3.8187 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 5.0847 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 6.5714 -3.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 6.0964 -4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 3.9764 -4.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 5.9934 -5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 0.2411 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 -0.8980 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 0.5473 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 -0.6085 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -2.4178 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 -1.6715 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4574 -0.6378 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 0.5101 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 0.3264 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 -1.7873 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0045 -0.5476 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2230 -0.1036 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4812 -2.1343 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0356 -2.8537 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0178 -1.9880 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6407 -1.0813 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0063 -2.5896 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 -3.4029 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -3.5642 3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5080 -2.5903 3.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -4.9920 4.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4723 -7.1391 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4806 -6.3138 5.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2379 -7.2101 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0138 -10.4478 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7555 -9.3106 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4534 -9.6369 3.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5754 -8.8639 6.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1359 -9.6815 6.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9814 -7.9688 6.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0457 -9.1606 4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9051 -7.5364 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0980 -7.5007 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8133 -8.3618 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3588 -4.1925 4.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7685 -5.8381 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3958 -6.7563 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2288 -4.5165 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5966 -3.8318 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 -4.7800 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -5.3346 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 -7.0179 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 0.7016 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5190 -0.5878 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 1.1056 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 2.4641 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 1.8023 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8978 1.7884 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -1.0772 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -2.3355 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 -1.0998 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -2.9012 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5377 3.1247 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 4.4414 -4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 4.4891 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 2.7955 -6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7006 1.4273 -5.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6243 2.0132 -4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2048 -2.1704 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2582 -1.3935 -5.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6227 -1.7997 -5.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6275 -3.4203 -6.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3635 -3.0505 -3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0647 -4.4309 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5261 -2.2741 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2843 -4.2516 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1575 1.1909 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8140 -0.3922 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2564 -1.1333 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7033 0.4983 4.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7033 1.4163 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4717 0.3356 5.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
48 49 1 1 0 0 0
45 44 1 0 0 0 0
75 76 1 6 0 0 0
75 77 1 0 0 0 0
72 73 1 6 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
59 66 1 0 0 0 0
58 72 1 0 0 0 0
59 60 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
64 61 1 0 0 0 0
61 60 1 0 0 0 0
61 62 1 6 0 0 0
53 54 1 1 0 0 0
58 59 1 0 0 0 0
72 71 1 0 0 0 0
71 70 1 0 0 0 0
66 67 1 1 0 0 0
70 66 1 0 0 0 0
61 63 1 0 0 0 0
55 53 1 0 0 0 0
55 56 1 0 0 0 0
53 72 1 0 0 0 0
58 57 2 0 0 0 0
57 56 1 0 0 0 0
48 50 1 0 0 0 0
48 55 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
45 75 1 0 0 0 0
75 50 1 0 0 0 0
67 69 1 0 0 0 0
27 26 1 0 0 0 0
67 68 2 0 0 0 0
28 29 1 0 0 0 0
50151 1 6 0 0 0
30 31 1 0 0 0 0
55159 1 6 0 0 0
73 74 1 0 0 0 0
94 95 1 0 0 0 0
80 81 1 0 0 0 0
19 18 1 0 0 0 0
25 23 1 0 0 0 0
23 22 1 0 0 0 0
22 86 1 0 0 0 0
86 83 1 0 0 0 0
83 82 1 0 0 0 0
82 25 1 0 0 0 0
32 41 1 0 0 0 0
41 39 1 0 0 0 0
39 37 1 0 0 0 0
37 34 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
86 87 1 0 0 0 0
35 36 1 0 0 0 0
22 21 1 0 0 0 0
23 24 1 0 0 0 0
84 85 1 0 0 0 0
90 91 1 0 0 0 0
20 19 1 0 0 0 0
19 94 1 0 0 0 0
94 92 1 0 0 0 0
17 96 1 0 0 0 0
96 98 1 0 0 0 0
98100 1 0 0 0 0
100 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
100101 1 0 0 0 0
98 99 1 0 0 0 0
96 97 1 0 0 0 0
92 89 1 0 0 0 0
14 13 1 0 0 0 0
89 88 1 0 0 0 0
13 11 1 0 0 0 0
88 20 1 0 0 0 0
11 9 1 0 0 0 0
9 10 1 0 0 0 0
92 93 1 0 0 0 0
11 12 2 0 0 0 0
43 30 1 0 0 0 0
9 8 2 0 0 0 0
30 28 1 0 0 0 0
8 7 1 0 0 0 0
28 27 1 0 0 0 0
7 6 1 0 0 0 0
27 79 1 0 0 0 0
6 3 1 0 0 0 0
79 78 1 0 0 0 0
3 2 1 0 0 0 0
78 43 1 0 0 0 0
2 1 2 3 0 0 0
3 4 1 0 0 0 0
48 47 1 0 0 0 0
3 5 1 6 0 0 0
89 90 1 0 0 0 0
20 21 1 0 0 0 0
83 84 1 0 0 0 0
25 26 1 0 0 0 0
43 44 1 0 0 0 0
79 80 1 0 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
15 14 1 0 0 0 0
17 18 1 0 0 0 0
20122 1 1 0 0 0
92204 1 6 0 0 0
93205 1 0 0 0 0
94206 1 1 0 0 0
95207 1 0 0 0 0
19121 1 1 0 0 0
90201 1 0 0 0 0
90202 1 0 0 0 0
89200 1 6 0 0 0
91203 1 0 0 0 0
25126 1 1 0 0 0
86198 1 6 0 0 0
87199 1 0 0 0 0
22123 1 1 0 0 0
23124 1 6 0 0 0
24125 1 0 0 0 0
84195 1 0 0 0 0
84196 1 0 0 0 0
83194 1 1 0 0 0
85197 1 0 0 0 0
43142 1 6 0 0 0
27127 1 1 0 0 0
28128 1 6 0 0 0
29129 1 0 0 0 0
30130 1 1 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
79190 1 6 0 0 0
81193 1 0 0 0 0
69176 1 0 0 0 0
71179 1 0 0 0 0
71180 1 0 0 0 0
70177 1 0 0 0 0
70178 1 0 0 0 0
57162 1 0 0 0 0
56160 1 0 0 0 0
56161 1 0 0 0 0
51152 1 0 0 0 0
51153 1 0 0 0 0
52154 1 0 0 0 0
52155 1 0 0 0 0
47146 1 0 0 0 0
47147 1 0 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
49150 1 0 0 0 0
76184 1 0 0 0 0
76185 1 0 0 0 0
76186 1 0 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
77189 1 0 0 0 0
73181 1 0 0 0 0
73182 1 0 0 0 0
46144 1 0 0 0 0
46145 1 0 0 0 0
45143 1 6 0 0 0
59163 1 6 0 0 0
65174 1 0 0 0 0
65175 1 0 0 0 0
64172 1 0 0 0 0
64173 1 0 0 0 0
60164 1 0 0 0 0
60165 1 0 0 0 0
62166 1 0 0 0 0
62167 1 0 0 0 0
62168 1 0 0 0 0
54156 1 0 0 0 0
54157 1 0 0 0 0
54158 1 0 0 0 0
63169 1 0 0 0 0
63170 1 0 0 0 0
63171 1 0 0 0 0
74183 1 0 0 0 0
32131 1 6 0 0 0
37136 1 6 0 0 0
38137 1 0 0 0 0
39138 1 1 0 0 0
40139 1 0 0 0 0
41140 1 6 0 0 0
42141 1 0 0 0 0
35133 1 0 0 0 0
35134 1 0 0 0 0
34132 1 1 0 0 0
36135 1 0 0 0 0
17120 1 1 0 0 0
100212 1 6 0 0 0
101213 1 0 0 0 0
98210 1 1 0 0 0
99211 1 0 0 0 0
96208 1 6 0 0 0
97209 1 0 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
15119 1 1 0 0 0
10114 1 0 0 0 0
10115 1 0 0 0 0
10116 1 0 0 0 0
8113 1 0 0 0 0
7111 1 0 0 0 0
7112 1 0 0 0 0
6109 1 0 0 0 0
6110 1 0 0 0 0
2104 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
4105 1 0 0 0 0
4106 1 0 0 0 0
4107 1 0 0 0 0
5108 1 0 0 0 0
M END
3D MOL for NP0038148 (tetrapteroside A)
RDKit 3D
213222 0 0 0 0 0 0 0 0999 V2000
1.6469 7.7717 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 7.7045 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 6.5218 -1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9582 5.2933 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 6.9664 -2.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9193 6.1800 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 5.6378 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 4.1360 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 3.3904 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 3.9054 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 1.8984 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 1.1792 1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6642 1.4652 1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 0.0366 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2167 -0.3718 1.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0639 -0.0733 0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3800 -0.5982 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1750 -0.3476 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6998 -1.0972 -1.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8790 -0.2283 -2.5346 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7461 -0.3180 -3.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6799 0.5819 -3.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3329 -0.1484 -3.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2882 -1.1824 -2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 0.8608 -2.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9511 0.1719 -3.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 0.6361 -2.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0136 1.6601 -3.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8096 2.8222 -3.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 2.0482 -2.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1885 2.8165 -3.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 4.1845 -3.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7452 4.9253 -2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9778 5.2033 -1.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0117 4.5305 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 5.0527 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2373 4.8965 -2.2447 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4047 5.4608 -1.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 5.4963 -3.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1956 5.3955 -4.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 4.7811 -4.3224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2173 5.7231 -5.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 0.7502 -1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1169 1.1054 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.0202 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5232 -0.3461 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -1.5118 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 -1.3231 1.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2789 -0.2339 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2309 -0.9262 -0.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7588 -0.8495 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 -2.2219 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1078 -2.8674 1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9813 -2.1000 2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5805 -2.7300 1.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2979 -3.3142 2.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 -4.5490 3.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 -5.1000 2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7804 -6.4031 3.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3211 -7.0294 4.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0234 -8.3596 4.7243 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5370 -9.4979 3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 -8.7403 6.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5507 -8.1944 4.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0074 -7.6231 3.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3250 -6.2812 2.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8818 -5.2129 3.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3415 -4.7274 4.8559 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1483 -4.8438 3.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6815 -5.9314 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0297 -4.6317 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4971 -4.4684 1.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7029 -5.2587 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1704 -6.5917 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 0.2781 -0.7735 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6820 0.3766 -2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 1.6480 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 -0.1271 -1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9903 -0.5634 -1.8979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7629 -1.5877 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -2.2690 -1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 1.9303 -3.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 2.6853 -3.7246 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3996 3.8363 -4.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1868 3.3241 -6.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 1.7887 -3.9807 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9016 2.5381 -3.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0562 -0.5580 -3.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1361 -1.9176 -3.7188 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6782 -2.0623 -5.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8611 -3.4079 -5.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4137 -2.9209 -2.8044 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0177 -4.2206 -2.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4839 -2.4103 -1.3696 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9385 -3.3998 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0529 0.1191 2.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3778 -0.3774 2.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2083 -0.0867 3.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7412 0.6801 4.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7513 0.3257 3.2461 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9746 -0.0249 4.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 8.6897 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 6.9337 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 8.6016 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 4.4726 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 4.9374 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 5.5080 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 7.2959 -3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 7.0928 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 5.4887 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 6.1396 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 5.9037 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 3.6308 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 3.5506 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 4.9952 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 3.5493 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0978 -0.3240 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 -0.4050 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2062 -1.4604 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3470 -1.6782 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 -1.3205 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0242 0.8163 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 0.9139 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -0.6423 -4.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3714 -1.5436 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.2523 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2492 1.1144 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 1.2652 -4.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 2.5214 -3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 2.6283 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 4.2368 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9709 6.2843 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 3.4523 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 4.6837 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 5.2039 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 3.8187 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 5.0847 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 6.5714 -3.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 6.0964 -4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 3.9764 -4.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 5.9934 -5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 0.2411 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 -0.8980 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 0.5473 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 -0.6085 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -2.4178 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 -1.6715 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4574 -0.6378 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 0.5101 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 0.3264 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 -1.7873 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0045 -0.5476 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2230 -0.1036 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4812 -2.1343 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0356 -2.8537 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0178 -1.9880 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6407 -1.0813 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0063 -2.5896 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 -3.4029 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -3.5642 3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5080 -2.5903 3.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -4.9920 4.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4723 -7.1391 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4806 -6.3138 5.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2379 -7.2101 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0138 -10.4478 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7555 -9.3106 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4534 -9.6369 3.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5754 -8.8639 6.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1359 -9.6815 6.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9814 -7.9688 6.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0457 -9.1606 4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9051 -7.5364 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0980 -7.5007 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8133 -8.3618 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3588 -4.1925 4.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7685 -5.8381 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3958 -6.7563 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2288 -4.5165 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5966 -3.8318 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 -4.7800 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -5.3346 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 -7.0179 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 0.7016 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5190 -0.5878 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 1.1056 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 2.4641 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 1.8023 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8978 1.7884 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -1.0772 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -2.3355 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 -1.0998 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -2.9012 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5377 3.1247 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 4.4414 -4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 4.4891 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 2.7955 -6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7006 1.4273 -5.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6243 2.0132 -4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2048 -2.1704 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2582 -1.3935 -5.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6227 -1.7997 -5.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6275 -3.4203 -6.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3635 -3.0505 -3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0647 -4.4309 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5261 -2.2741 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2843 -4.2516 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1575 1.1909 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8140 -0.3922 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2564 -1.1333 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7033 0.4983 4.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7033 1.4163 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4717 0.3356 5.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
48 49 1 1
45 44 1 0
75 76 1 6
75 77 1 0
72 73 1 6
47 46 1 0
46 45 1 0
59 66 1 0
58 72 1 0
59 60 1 0
66 65 1 0
65 64 1 0
64 61 1 0
61 60 1 0
61 62 1 6
53 54 1 1
58 59 1 0
72 71 1 0
71 70 1 0
66 67 1 1
70 66 1 0
61 63 1 0
55 53 1 0
55 56 1 0
53 72 1 0
58 57 2 0
57 56 1 0
48 50 1 0
48 55 1 0
50 51 1 0
51 52 1 0
52 53 1 0
45 75 1 0
75 50 1 0
67 69 1 0
27 26 1 0
67 68 2 0
28 29 1 0
50151 1 6
30 31 1 0
55159 1 6
73 74 1 0
94 95 1 0
80 81 1 0
19 18 1 0
25 23 1 0
23 22 1 0
22 86 1 0
86 83 1 0
83 82 1 0
82 25 1 0
32 41 1 0
41 39 1 0
39 37 1 0
37 34 1 0
34 33 1 0
33 32 1 0
37 38 1 0
39 40 1 0
41 42 1 0
86 87 1 0
35 36 1 0
22 21 1 0
23 24 1 0
84 85 1 0
90 91 1 0
20 19 1 0
19 94 1 0
94 92 1 0
17 96 1 0
96 98 1 0
98100 1 0
100 15 1 0
15 16 1 0
16 17 1 0
100101 1 0
98 99 1 0
96 97 1 0
92 89 1 0
14 13 1 0
89 88 1 0
13 11 1 0
88 20 1 0
11 9 1 0
9 10 1 0
92 93 1 0
11 12 2 0
43 30 1 0
9 8 2 0
30 28 1 0
8 7 1 0
28 27 1 0
7 6 1 0
27 79 1 0
6 3 1 0
79 78 1 0
3 2 1 0
78 43 1 0
2 1 2 3
3 4 1 0
48 47 1 0
3 5 1 6
89 90 1 0
20 21 1 0
83 84 1 0
25 26 1 0
43 44 1 0
79 80 1 0
34 35 1 0
32 31 1 0
15 14 1 0
17 18 1 0
20122 1 1
92204 1 6
93205 1 0
94206 1 1
95207 1 0
19121 1 1
90201 1 0
90202 1 0
89200 1 6
91203 1 0
25126 1 1
86198 1 6
87199 1 0
22123 1 1
23124 1 6
24125 1 0
84195 1 0
84196 1 0
83194 1 1
85197 1 0
43142 1 6
27127 1 1
28128 1 6
29129 1 0
30130 1 1
80191 1 0
80192 1 0
79190 1 6
81193 1 0
69176 1 0
71179 1 0
71180 1 0
70177 1 0
70178 1 0
57162 1 0
56160 1 0
56161 1 0
51152 1 0
51153 1 0
52154 1 0
52155 1 0
47146 1 0
47147 1 0
49148 1 0
49149 1 0
49150 1 0
76184 1 0
76185 1 0
76186 1 0
77187 1 0
77188 1 0
77189 1 0
73181 1 0
73182 1 0
46144 1 0
46145 1 0
45143 1 6
59163 1 6
65174 1 0
65175 1 0
64172 1 0
64173 1 0
60164 1 0
60165 1 0
62166 1 0
62167 1 0
62168 1 0
54156 1 0
54157 1 0
54158 1 0
63169 1 0
63170 1 0
63171 1 0
74183 1 0
32131 1 6
37136 1 6
38137 1 0
39138 1 1
40139 1 0
41140 1 6
42141 1 0
35133 1 0
35134 1 0
34132 1 1
36135 1 0
17120 1 1
100212 1 6
101213 1 0
98210 1 1
99211 1 0
96208 1 6
97209 1 0
14117 1 0
14118 1 0
15119 1 1
10114 1 0
10115 1 0
10116 1 0
8113 1 0
7111 1 0
7112 1 0
6109 1 0
6110 1 0
2104 1 0
1102 1 0
1103 1 0
4105 1 0
4106 1 0
4107 1 0
5108 1 0
M END
3D SDF for NP0038148 (tetrapteroside A)
Mrv1652306202122543D
213222 0 0 0 0 999 V2000
1.6469 7.7717 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 7.7045 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 6.5218 -1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9582 5.2933 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 6.9664 -2.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9193 6.1800 -0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4953 5.6378 0.9882 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3873 4.1360 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 3.3904 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 3.9054 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 1.8984 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 1.1792 1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6642 1.4652 1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 0.0366 1.6465 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2167 -0.3718 1.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0639 -0.0733 0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3800 -0.5982 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1750 -0.3476 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6998 -1.0972 -1.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8790 -0.2283 -2.5346 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7461 -0.3180 -3.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6799 0.5819 -3.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3329 -0.1484 -3.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2882 -1.1824 -2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 0.8608 -2.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9511 0.1719 -3.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 0.6361 -2.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0136 1.6601 -3.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8096 2.8222 -3.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 2.0482 -2.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1885 2.8165 -3.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 4.1845 -3.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7452 4.9253 -2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9778 5.2033 -1.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0117 4.5305 -0.0392 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0507 5.0527 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2373 4.8965 -2.2447 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4047 5.4608 -1.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 5.4963 -3.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1956 5.3955 -4.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 4.7811 -4.3224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2173 5.7231 -5.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 0.7502 -1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1169 1.1054 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.0202 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5232 -0.3461 0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3385 -1.5118 1.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8826 -1.3231 1.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2789 -0.2339 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2309 -0.9262 -0.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7588 -0.8495 -0.3641 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3992 -2.2219 -0.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1078 -2.8674 1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9813 -2.1000 2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5805 -2.7300 1.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2979 -3.3142 2.9989 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0815 -4.5490 3.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 -5.1000 2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7804 -6.4031 3.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3211 -7.0294 4.3654 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0234 -8.3596 4.7243 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5370 -9.4979 3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 -8.7403 6.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5507 -8.1944 4.6243 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0074 -7.6231 3.2824 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3250 -6.2812 2.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8818 -5.2129 3.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3415 -4.7274 4.8559 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1483 -4.8438 3.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6815 -5.9314 1.4617 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0297 -4.6317 0.9856 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4971 -4.4684 1.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7029 -5.2587 0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1704 -6.5917 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 0.2781 -0.7735 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6820 0.3766 -2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 1.6480 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 -0.1271 -1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9903 -0.5634 -1.8979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7629 -1.5877 -1.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7693 -2.2690 -1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 1.9303 -3.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 2.6853 -3.7246 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3996 3.8363 -4.7378 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1868 3.3241 -6.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 1.7887 -3.9807 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9016 2.5381 -3.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0562 -0.5580 -3.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1361 -1.9176 -3.7188 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6782 -2.0623 -5.1754 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8611 -3.4079 -5.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4137 -2.9209 -2.8044 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0177 -4.2206 -2.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4839 -2.4103 -1.3696 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9385 -3.3998 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0529 0.1191 2.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3778 -0.3774 2.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2083 -0.0867 3.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7412 0.6801 4.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7513 0.3257 3.2461 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9746 -0.0249 4.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 8.6897 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 6.9337 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 8.6016 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 4.4726 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 4.9374 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 5.5080 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 7.2959 -3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 7.0928 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 5.4887 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 6.1396 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 5.9037 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 3.6308 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 3.5506 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 4.9952 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 3.5493 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0978 -0.3240 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 -0.4050 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2062 -1.4604 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3470 -1.6782 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 -1.3205 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0242 0.8163 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 0.9139 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -0.6423 -4.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3714 -1.5436 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.2523 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2492 1.1144 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 1.2652 -4.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 2.5214 -3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 2.6283 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 4.2368 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9709 6.2843 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 3.4523 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 4.6837 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 5.2039 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 3.8187 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 5.0847 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 6.5714 -3.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 6.0964 -4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 3.9764 -4.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 5.9934 -5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 0.2411 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 -0.8980 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 0.5473 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 -0.6085 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -2.4178 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 -1.6715 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4574 -0.6378 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 0.5101 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 0.3264 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 -1.7873 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0045 -0.5476 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2230 -0.1036 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4812 -2.1343 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0356 -2.8537 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0178 -1.9880 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6407 -1.0813 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0063 -2.5896 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 -3.4029 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -3.5642 3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5080 -2.5903 3.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -4.9920 4.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4723 -7.1391 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4806 -6.3138 5.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2379 -7.2101 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0138 -10.4478 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7555 -9.3106 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4534 -9.6369 3.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5754 -8.8639 6.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1359 -9.6815 6.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9814 -7.9688 6.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0457 -9.1606 4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9051 -7.5364 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0980 -7.5007 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8133 -8.3618 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3588 -4.1925 4.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7685 -5.8381 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3958 -6.7563 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2288 -4.5165 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5966 -3.8318 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 -4.7800 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -5.3346 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 -7.0179 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 0.7016 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5190 -0.5878 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 1.1056 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 2.4641 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 1.8023 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8978 1.7884 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -1.0772 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -2.3355 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 -1.0998 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -2.9012 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5377 3.1247 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 4.4414 -4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 4.4891 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 2.7955 -6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7006 1.4273 -5.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6243 2.0132 -4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2048 -2.1704 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2582 -1.3935 -5.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6227 -1.7997 -5.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6275 -3.4203 -6.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3635 -3.0505 -3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0647 -4.4309 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5261 -2.2741 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2843 -4.2516 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1575 1.1909 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8140 -0.3922 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2564 -1.1333 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7033 0.4983 4.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7033 1.4163 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4717 0.3356 5.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
48 49 1 1 0 0 0
45 44 1 0 0 0 0
75 76 1 6 0 0 0
75 77 1 0 0 0 0
72 73 1 6 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
59 66 1 0 0 0 0
58 72 1 0 0 0 0
59 60 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
64 61 1 0 0 0 0
61 60 1 0 0 0 0
61 62 1 6 0 0 0
53 54 1 1 0 0 0
58 59 1 0 0 0 0
72 71 1 0 0 0 0
71 70 1 0 0 0 0
66 67 1 1 0 0 0
70 66 1 0 0 0 0
61 63 1 0 0 0 0
55 53 1 0 0 0 0
55 56 1 0 0 0 0
53 72 1 0 0 0 0
58 57 2 0 0 0 0
57 56 1 0 0 0 0
48 50 1 0 0 0 0
48 55 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
45 75 1 0 0 0 0
75 50 1 0 0 0 0
67 69 1 0 0 0 0
27 26 1 0 0 0 0
67 68 2 0 0 0 0
28 29 1 0 0 0 0
50151 1 6 0 0 0
30 31 1 0 0 0 0
55159 1 6 0 0 0
73 74 1 0 0 0 0
94 95 1 0 0 0 0
80 81 1 0 0 0 0
19 18 1 0 0 0 0
25 23 1 0 0 0 0
23 22 1 0 0 0 0
22 86 1 0 0 0 0
86 83 1 0 0 0 0
83 82 1 0 0 0 0
82 25 1 0 0 0 0
32 41 1 0 0 0 0
41 39 1 0 0 0 0
39 37 1 0 0 0 0
37 34 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
86 87 1 0 0 0 0
35 36 1 0 0 0 0
22 21 1 0 0 0 0
23 24 1 0 0 0 0
84 85 1 0 0 0 0
90 91 1 0 0 0 0
20 19 1 0 0 0 0
19 94 1 0 0 0 0
94 92 1 0 0 0 0
17 96 1 0 0 0 0
96 98 1 0 0 0 0
98100 1 0 0 0 0
100 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
100101 1 0 0 0 0
98 99 1 0 0 0 0
96 97 1 0 0 0 0
92 89 1 0 0 0 0
14 13 1 0 0 0 0
89 88 1 0 0 0 0
13 11 1 0 0 0 0
88 20 1 0 0 0 0
11 9 1 0 0 0 0
9 10 1 0 0 0 0
92 93 1 0 0 0 0
11 12 2 0 0 0 0
43 30 1 0 0 0 0
9 8 2 0 0 0 0
30 28 1 0 0 0 0
8 7 1 0 0 0 0
28 27 1 0 0 0 0
7 6 1 0 0 0 0
27 79 1 0 0 0 0
6 3 1 0 0 0 0
79 78 1 0 0 0 0
3 2 1 0 0 0 0
78 43 1 0 0 0 0
2 1 2 3 0 0 0
3 4 1 0 0 0 0
48 47 1 0 0 0 0
3 5 1 6 0 0 0
89 90 1 0 0 0 0
20 21 1 0 0 0 0
83 84 1 0 0 0 0
25 26 1 0 0 0 0
43 44 1 0 0 0 0
79 80 1 0 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
15 14 1 0 0 0 0
17 18 1 0 0 0 0
20122 1 1 0 0 0
92204 1 6 0 0 0
93205 1 0 0 0 0
94206 1 1 0 0 0
95207 1 0 0 0 0
19121 1 1 0 0 0
90201 1 0 0 0 0
90202 1 0 0 0 0
89200 1 6 0 0 0
91203 1 0 0 0 0
25126 1 1 0 0 0
86198 1 6 0 0 0
87199 1 0 0 0 0
22123 1 1 0 0 0
23124 1 6 0 0 0
24125 1 0 0 0 0
84195 1 0 0 0 0
84196 1 0 0 0 0
83194 1 1 0 0 0
85197 1 0 0 0 0
43142 1 6 0 0 0
27127 1 1 0 0 0
28128 1 6 0 0 0
29129 1 0 0 0 0
30130 1 1 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
79190 1 6 0 0 0
81193 1 0 0 0 0
69176 1 0 0 0 0
71179 1 0 0 0 0
71180 1 0 0 0 0
70177 1 0 0 0 0
70178 1 0 0 0 0
57162 1 0 0 0 0
56160 1 0 0 0 0
56161 1 0 0 0 0
51152 1 0 0 0 0
51153 1 0 0 0 0
52154 1 0 0 0 0
52155 1 0 0 0 0
47146 1 0 0 0 0
47147 1 0 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
49150 1 0 0 0 0
76184 1 0 0 0 0
76185 1 0 0 0 0
76186 1 0 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
77189 1 0 0 0 0
73181 1 0 0 0 0
73182 1 0 0 0 0
46144 1 0 0 0 0
46145 1 0 0 0 0
45143 1 6 0 0 0
59163 1 6 0 0 0
65174 1 0 0 0 0
65175 1 0 0 0 0
64172 1 0 0 0 0
64173 1 0 0 0 0
60164 1 0 0 0 0
60165 1 0 0 0 0
62166 1 0 0 0 0
62167 1 0 0 0 0
62168 1 0 0 0 0
54156 1 0 0 0 0
54157 1 0 0 0 0
54158 1 0 0 0 0
63169 1 0 0 0 0
63170 1 0 0 0 0
63171 1 0 0 0 0
74183 1 0 0 0 0
32131 1 6 0 0 0
37136 1 6 0 0 0
38137 1 0 0 0 0
39138 1 1 0 0 0
40139 1 0 0 0 0
41140 1 6 0 0 0
42141 1 0 0 0 0
35133 1 0 0 0 0
35134 1 0 0 0 0
34132 1 1 0 0 0
36135 1 0 0 0 0
17120 1 1 0 0 0
100212 1 6 0 0 0
101213 1 0 0 0 0
98210 1 1 0 0 0
99211 1 0 0 0 0
96208 1 6 0 0 0
97209 1 0 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
15119 1 1 0 0 0
10114 1 0 0 0 0
10115 1 0 0 0 0
10116 1 0 0 0 0
8113 1 0 0 0 0
7111 1 0 0 0 0
7112 1 0 0 0 0
6109 1 0 0 0 0
6110 1 0 0 0 0
2104 1 0 0 0 0
1102 1 0 0 0 0
1103 1 0 0 0 0
4105 1 0 0 0 0
4106 1 0 0 0 0
4107 1 0 0 0 0
5108 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038148
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[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])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])O[H])C([H])([H])C2([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H112O31/c1-10-66(7,90)17-11-12-31(2)57(87)91-29-38-44(78)47(81)50(84)59(96-38)100-55-48(82)43(77)35(26-72)94-62(55)99-54-45(79)36(27-73)93-60(52(54)86)98-53-37(28-74)95-61(56(51(53)85)101-58-49(83)46(80)42(76)34(25-71)92-58)97-41-16-18-67(8)39(65(41,5)6)15-19-68(9)40(67)14-13-32-33-24-64(3,4)20-21-69(33,63(88)89)22-23-70(32,68)30-75/h10,12-13,33-56,58-62,71-86,90H,1,11,14-30H2,2-9H3,(H,88,89)/b31-12+/t33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51+,52-,53-,54+,55-,56-,58+,59+,60+,61+,62+,66-,67+,68-,69+,70+/m1/s1
> <INCHI_KEY>
PGNJCDBZAIJSIQ-GGBXLSBBSA-N
> <FORMULA>
C70H112O31
> <MOLECULAR_WEIGHT>
1449.635
> <EXACT_MASS>
1448.718756826
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
213
> <JCHEM_AVERAGE_POLARIZABILITY>
152.52837800334467
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
0.82
> <JCHEM_LOGP>
-0.8031264419999969
> <ALOGPS_LOGS>
-2.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.767501550009912
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644876976338681
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428935974
> <JCHEM_POLAR_SURFACE_AREA>
499.8100000000002
> <JCHEM_REFRACTIVITY>
345.89729999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aR,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-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 NP0038148 (tetrapteroside A)
RDKit 3D
213222 0 0 0 0 0 0 0 0999 V2000
1.6469 7.7717 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 7.7045 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 6.5218 -1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9582 5.2933 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4313 6.9664 -2.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9193 6.1800 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 5.6378 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 4.1360 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 3.3904 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 3.9054 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 1.8984 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 1.1792 1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6642 1.4652 1.5341 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 0.0366 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2167 -0.3718 1.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0639 -0.0733 0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3800 -0.5982 1.0466 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1750 -0.3476 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6998 -1.0972 -1.2612 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8790 -0.2283 -2.5346 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7461 -0.3180 -3.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6799 0.5819 -3.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3329 -0.1484 -3.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2882 -1.1824 -2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 0.8608 -2.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9511 0.1719 -3.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 0.6361 -2.2910 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0136 1.6601 -3.0624 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8096 2.8222 -3.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 2.0482 -2.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1885 2.8165 -3.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8298 4.1845 -3.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7452 4.9253 -2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9778 5.2033 -1.4176 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0117 4.5305 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 5.0527 0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2373 4.8965 -2.2447 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4047 5.4608 -1.6332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0098 5.4963 -3.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1956 5.3955 -4.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 4.7811 -4.3224 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2173 5.7231 -5.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 0.7502 -1.8476 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1169 1.1054 -1.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 -0.0202 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5232 -0.3461 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 -1.5118 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 -1.3231 1.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2789 -0.2339 2.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2309 -0.9262 -0.1693 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7588 -0.8495 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 -2.2219 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1078 -2.8674 1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9813 -2.1000 2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5805 -2.7300 1.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2979 -3.3142 2.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0815 -4.5490 3.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0704 -5.1000 2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7804 -6.4031 3.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3211 -7.0294 4.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0234 -8.3596 4.7243 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5370 -9.4979 3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6581 -8.7403 6.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5507 -8.1944 4.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0074 -7.6231 3.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3250 -6.2812 2.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8818 -5.2129 3.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3415 -4.7274 4.8559 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1483 -4.8438 3.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6815 -5.9314 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0297 -4.6317 0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4971 -4.4684 1.2498 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7029 -5.2587 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1704 -6.5917 -0.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4177 0.2781 -0.7735 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6820 0.3766 -2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 1.6480 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 -0.1271 -1.1343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9903 -0.5634 -1.8979 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7629 -1.5877 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -2.2690 -1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 1.9303 -3.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4788 2.6853 -3.7246 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3996 3.8363 -4.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1868 3.3241 -6.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 1.7887 -3.9807 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9016 2.5381 -3.7832 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0562 -0.5580 -3.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1361 -1.9176 -3.7188 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6782 -2.0623 -5.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8611 -3.4079 -5.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4137 -2.9209 -2.8044 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0177 -4.2206 -2.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4839 -2.4103 -1.3696 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9385 -3.3998 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0529 0.1191 2.2302 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3778 -0.3774 2.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2083 -0.0867 3.4864 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7412 0.6801 4.5788 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7513 0.3257 3.2461 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9746 -0.0249 4.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 8.6897 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 6.9337 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 8.6016 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 4.4726 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3216 4.9374 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 5.5080 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 7.2959 -3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5102 7.0928 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6257 5.4887 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 6.1396 1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 5.9037 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3230 3.6308 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 3.5506 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 4.9952 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 3.5493 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0978 -0.3240 2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 -0.4050 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2062 -1.4604 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3470 -1.6782 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 -1.3205 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0242 0.8163 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 0.9139 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -0.6423 -4.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3714 -1.5436 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2409 1.2523 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2492 1.1144 -1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 1.2652 -4.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 2.5214 -3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 2.6283 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 4.2368 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9709 6.2843 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 3.4523 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 4.6837 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 5.2039 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4128 3.8187 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 5.0847 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 6.5714 -3.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 6.0964 -4.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2244 3.9764 -4.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 5.9934 -5.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 0.2411 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 -0.8980 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 0.5473 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 -0.6085 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -2.4178 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 -1.6715 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4574 -0.6378 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 0.5101 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 0.3264 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 -1.7873 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0045 -0.5476 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2230 -0.1036 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4812 -2.1343 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0356 -2.8537 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0178 -1.9880 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6407 -1.0813 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0063 -2.5896 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 -3.4029 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 -3.5642 3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5080 -2.5903 3.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -4.9920 4.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4723 -7.1391 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4806 -6.3138 5.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2379 -7.2101 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0138 -10.4478 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7555 -9.3106 2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4534 -9.6369 3.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5754 -8.8639 6.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1359 -9.6815 6.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9814 -7.9688 6.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0457 -9.1606 4.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9051 -7.5364 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0980 -7.5007 3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8133 -8.3618 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3588 -4.1925 4.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7685 -5.8381 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3958 -6.7563 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2288 -4.5165 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5966 -3.8318 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 -4.7800 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6390 -5.3346 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 -7.0179 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 0.7016 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5190 -0.5878 -2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 1.1056 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 2.4641 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4482 1.8023 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8978 1.7884 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 -1.0772 -2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 -2.3355 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 -1.0998 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3081 -2.9012 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5377 3.1247 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 4.4414 -4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5512 4.4891 -4.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 2.7955 -6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7006 1.4273 -5.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6243 2.0132 -4.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2048 -2.1704 -3.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2582 -1.3935 -5.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6227 -1.7997 -5.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6275 -3.4203 -6.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3635 -3.0505 -3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0647 -4.4309 -3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5261 -2.2741 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2843 -4.2516 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1575 1.1909 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8140 -0.3922 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2564 -1.1333 3.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7033 0.4983 4.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7033 1.4163 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4717 0.3356 5.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
48 49 1 1
45 44 1 0
75 76 1 6
75 77 1 0
72 73 1 6
47 46 1 0
46 45 1 0
59 66 1 0
58 72 1 0
59 60 1 0
66 65 1 0
65 64 1 0
64 61 1 0
61 60 1 0
61 62 1 6
53 54 1 1
58 59 1 0
72 71 1 0
71 70 1 0
66 67 1 1
70 66 1 0
61 63 1 0
55 53 1 0
55 56 1 0
53 72 1 0
58 57 2 0
57 56 1 0
48 50 1 0
48 55 1 0
50 51 1 0
51 52 1 0
52 53 1 0
45 75 1 0
75 50 1 0
67 69 1 0
27 26 1 0
67 68 2 0
28 29 1 0
50151 1 6
30 31 1 0
55159 1 6
73 74 1 0
94 95 1 0
80 81 1 0
19 18 1 0
25 23 1 0
23 22 1 0
22 86 1 0
86 83 1 0
83 82 1 0
82 25 1 0
32 41 1 0
41 39 1 0
39 37 1 0
37 34 1 0
34 33 1 0
33 32 1 0
37 38 1 0
39 40 1 0
41 42 1 0
86 87 1 0
35 36 1 0
22 21 1 0
23 24 1 0
84 85 1 0
90 91 1 0
20 19 1 0
19 94 1 0
94 92 1 0
17 96 1 0
96 98 1 0
98100 1 0
100 15 1 0
15 16 1 0
16 17 1 0
100101 1 0
98 99 1 0
96 97 1 0
92 89 1 0
14 13 1 0
89 88 1 0
13 11 1 0
88 20 1 0
11 9 1 0
9 10 1 0
92 93 1 0
11 12 2 0
43 30 1 0
9 8 2 0
30 28 1 0
8 7 1 0
28 27 1 0
7 6 1 0
27 79 1 0
6 3 1 0
79 78 1 0
3 2 1 0
78 43 1 0
2 1 2 3
3 4 1 0
48 47 1 0
3 5 1 6
89 90 1 0
20 21 1 0
83 84 1 0
25 26 1 0
43 44 1 0
79 80 1 0
34 35 1 0
32 31 1 0
15 14 1 0
17 18 1 0
20122 1 1
92204 1 6
93205 1 0
94206 1 1
95207 1 0
19121 1 1
90201 1 0
90202 1 0
89200 1 6
91203 1 0
25126 1 1
86198 1 6
87199 1 0
22123 1 1
23124 1 6
24125 1 0
84195 1 0
84196 1 0
83194 1 1
85197 1 0
43142 1 6
27127 1 1
28128 1 6
29129 1 0
30130 1 1
80191 1 0
80192 1 0
79190 1 6
81193 1 0
69176 1 0
71179 1 0
71180 1 0
70177 1 0
70178 1 0
57162 1 0
56160 1 0
56161 1 0
51152 1 0
51153 1 0
52154 1 0
52155 1 0
47146 1 0
47147 1 0
49148 1 0
49149 1 0
49150 1 0
76184 1 0
76185 1 0
76186 1 0
77187 1 0
77188 1 0
77189 1 0
73181 1 0
73182 1 0
46144 1 0
46145 1 0
45143 1 6
59163 1 6
65174 1 0
65175 1 0
64172 1 0
64173 1 0
60164 1 0
60165 1 0
62166 1 0
62167 1 0
62168 1 0
54156 1 0
54157 1 0
54158 1 0
63169 1 0
63170 1 0
63171 1 0
74183 1 0
32131 1 6
37136 1 6
38137 1 0
39138 1 1
40139 1 0
41140 1 6
42141 1 0
35133 1 0
35134 1 0
34132 1 1
36135 1 0
17120 1 1
100212 1 6
101213 1 0
98210 1 1
99211 1 0
96208 1 6
97209 1 0
14117 1 0
14118 1 0
15119 1 1
10114 1 0
10115 1 0
10116 1 0
8113 1 0
7111 1 0
7112 1 0
6109 1 0
6110 1 0
2104 1 0
1102 1 0
1103 1 0
4105 1 0
4106 1 0
4107 1 0
5108 1 0
M END
PDB for NP0038148 (tetrapteroside 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 1.647 7.772 -0.703 0.00 0.00 C+0 HETATM 2 C UNK 0 2.973 7.705 -0.887 0.00 0.00 C+0 HETATM 3 C UNK 0 3.782 6.522 -1.373 0.00 0.00 C+0 HETATM 4 C UNK 0 2.958 5.293 -1.760 0.00 0.00 C+0 HETATM 5 O UNK 0 4.431 6.966 -2.575 0.00 0.00 O+0 HETATM 6 C UNK 0 4.919 6.180 -0.384 0.00 0.00 C+0 HETATM 7 C UNK 0 4.495 5.638 0.988 0.00 0.00 C+0 HETATM 8 C UNK 0 4.387 4.136 1.025 0.00 0.00 C+0 HETATM 9 C UNK 0 3.309 3.390 1.342 0.00 0.00 C+0 HETATM 10 C UNK 0 1.942 3.905 1.690 0.00 0.00 C+0 HETATM 11 C UNK 0 3.394 1.898 1.338 0.00 0.00 C+0 HETATM 12 O UNK 0 2.415 1.179 1.194 0.00 0.00 O+0 HETATM 13 O UNK 0 4.664 1.465 1.534 0.00 0.00 O+0 HETATM 14 C UNK 0 4.778 0.037 1.647 0.00 0.00 C+0 HETATM 15 C UNK 0 6.217 -0.372 1.986 0.00 0.00 C+0 HETATM 16 O UNK 0 7.064 -0.073 0.863 0.00 0.00 O+0 HETATM 17 C UNK 0 8.380 -0.598 1.047 0.00 0.00 C+0 HETATM 18 O UNK 0 9.175 -0.348 -0.118 0.00 0.00 O+0 HETATM 19 C UNK 0 8.700 -1.097 -1.261 0.00 0.00 C+0 HETATM 20 C UNK 0 8.879 -0.228 -2.535 0.00 0.00 C+0 HETATM 21 O UNK 0 7.746 -0.318 -3.406 0.00 0.00 O+0 HETATM 22 C UNK 0 6.680 0.582 -3.028 0.00 0.00 C+0 HETATM 23 C UNK 0 5.333 -0.148 -3.121 0.00 0.00 C+0 HETATM 24 O UNK 0 5.288 -1.182 -2.125 0.00 0.00 O+0 HETATM 25 C UNK 0 4.189 0.861 -2.901 0.00 0.00 C+0 HETATM 26 O UNK 0 2.951 0.172 -3.112 0.00 0.00 O+0 HETATM 27 C UNK 0 1.868 0.636 -2.291 0.00 0.00 C+0 HETATM 28 C UNK 0 1.014 1.660 -3.062 0.00 0.00 C+0 HETATM 29 O UNK 0 1.810 2.822 -3.316 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.260 2.048 -2.280 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.188 2.817 -3.080 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.830 4.184 -3.309 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.745 4.925 -2.090 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.978 5.203 -1.418 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.012 4.531 -0.039 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.051 5.053 0.787 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.237 4.896 -2.245 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.405 5.461 -1.633 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.010 5.496 -3.626 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.196 5.396 -4.430 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.848 4.781 -4.322 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.217 5.723 -5.211 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.994 0.750 -1.848 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.117 1.105 -1.027 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.893 -0.020 -0.595 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.523 -0.346 0.854 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.338 -1.512 1.413 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.883 -1.323 1.313 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.279 -0.234 2.342 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.231 -0.926 -0.169 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.759 -0.850 -0.364 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.399 -2.222 -0.143 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.108 -2.867 1.241 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.981 -2.100 2.286 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.580 -2.730 1.598 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.298 -3.314 2.999 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.082 -4.549 3.337 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.070 -5.100 2.603 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.780 -6.403 3.021 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.321 -7.029 4.365 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.023 -8.360 4.724 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.537 -9.498 3.805 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.658 -8.740 6.173 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.551 -8.194 4.624 0.00 0.00 C+0 HETATM 65 C UNK 0 -10.007 -7.623 3.282 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.325 -6.281 2.925 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.882 -5.213 3.876 0.00 0.00 C+0 HETATM 68 O UNK 0 -9.341 -4.727 4.856 0.00 0.00 O+0 HETATM 69 O UNK 0 -11.148 -4.844 3.587 0.00 0.00 O+0 HETATM 70 C UNK 0 -9.681 -5.931 1.462 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.030 -4.632 0.986 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.497 -4.468 1.250 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.703 -5.259 0.136 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.170 -6.592 -0.063 0.00 0.00 O+0 HETATM 75 C UNK 0 -4.418 0.278 -0.774 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.682 0.377 -2.303 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.812 1.648 -0.188 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.131 -0.127 -1.134 0.00 0.00 O+0 HETATM 79 C UNK 0 0.990 -0.563 -1.898 0.00 0.00 C+0 HETATM 80 C UNK 0 1.763 -1.588 -1.049 0.00 0.00 C+0 HETATM 81 O UNK 0 2.769 -2.269 -1.797 0.00 0.00 O+0 HETATM 82 O UNK 0 4.258 1.930 -3.842 0.00 0.00 O+0 HETATM 83 C UNK 0 5.479 2.685 -3.725 0.00 0.00 C+0 HETATM 84 C UNK 0 5.400 3.836 -4.738 0.00 0.00 C+0 HETATM 85 O UNK 0 5.187 3.324 -6.056 0.00 0.00 O+0 HETATM 86 C UNK 0 6.700 1.789 -3.981 0.00 0.00 C+0 HETATM 87 O UNK 0 7.902 2.538 -3.783 0.00 0.00 O+0 HETATM 88 O UNK 0 10.056 -0.558 -3.278 0.00 0.00 O+0 HETATM 89 C UNK 0 10.136 -1.918 -3.719 0.00 0.00 C+0 HETATM 90 C UNK 0 9.678 -2.062 -5.175 0.00 0.00 C+0 HETATM 91 O UNK 0 9.861 -3.408 -5.617 0.00 0.00 O+0 HETATM 92 C UNK 0 9.414 -2.921 -2.804 0.00 0.00 C+0 HETATM 93 O UNK 0 10.018 -4.221 -2.877 0.00 0.00 O+0 HETATM 94 C UNK 0 9.484 -2.410 -1.370 0.00 0.00 C+0 HETATM 95 O UNK 0 8.938 -3.400 -0.481 0.00 0.00 O+0 HETATM 96 C UNK 0 9.053 0.119 2.230 0.00 0.00 C+0 HETATM 97 O UNK 0 10.378 -0.377 2.476 0.00 0.00 O+0 HETATM 98 C UNK 0 8.208 -0.087 3.486 0.00 0.00 C+0 HETATM 99 O UNK 0 8.741 0.680 4.579 0.00 0.00 O+0 HETATM 100 C UNK 0 6.751 0.326 3.246 0.00 0.00 C+0 HETATM 101 O UNK 0 5.975 -0.025 4.394 0.00 0.00 O+0 HETATM 102 H UNK 0 1.186 8.690 -0.350 0.00 0.00 H+0 HETATM 103 H UNK 0 0.984 6.934 -0.896 0.00 0.00 H+0 HETATM 104 H UNK 0 3.555 8.602 -0.675 0.00 0.00 H+0 HETATM 105 H UNK 0 3.614 4.473 -2.066 0.00 0.00 H+0 HETATM 106 H UNK 0 2.322 4.937 -0.947 0.00 0.00 H+0 HETATM 107 H UNK 0 2.315 5.508 -2.622 0.00 0.00 H+0 HETATM 108 H UNK 0 3.730 7.296 -3.165 0.00 0.00 H+0 HETATM 109 H UNK 0 5.510 7.093 -0.216 0.00 0.00 H+0 HETATM 110 H UNK 0 5.626 5.489 -0.865 0.00 0.00 H+0 HETATM 111 H UNK 0 3.593 6.140 1.343 0.00 0.00 H+0 HETATM 112 H UNK 0 5.280 5.904 1.709 0.00 0.00 H+0 HETATM 113 H UNK 0 5.323 3.631 0.782 0.00 0.00 H+0 HETATM 114 H UNK 0 1.647 3.551 2.683 0.00 0.00 H+0 HETATM 115 H UNK 0 1.879 4.995 1.704 0.00 0.00 H+0 HETATM 116 H UNK 0 1.204 3.549 0.963 0.00 0.00 H+0 HETATM 117 H UNK 0 4.098 -0.324 2.427 0.00 0.00 H+0 HETATM 118 H UNK 0 4.497 -0.405 0.683 0.00 0.00 H+0 HETATM 119 H UNK 0 6.206 -1.460 2.135 0.00 0.00 H+0 HETATM 120 H UNK 0 8.347 -1.678 1.232 0.00 0.00 H+0 HETATM 121 H UNK 0 7.636 -1.321 -1.128 0.00 0.00 H+0 HETATM 122 H UNK 0 9.024 0.816 -2.237 0.00 0.00 H+0 HETATM 123 H UNK 0 6.833 0.914 -1.992 0.00 0.00 H+0 HETATM 124 H UNK 0 5.237 -0.642 -4.095 0.00 0.00 H+0 HETATM 125 H UNK 0 4.371 -1.544 -2.117 0.00 0.00 H+0 HETATM 126 H UNK 0 4.241 1.252 -1.876 0.00 0.00 H+0 HETATM 127 H UNK 0 2.249 1.114 -1.382 0.00 0.00 H+0 HETATM 128 H UNK 0 0.738 1.265 -4.048 0.00 0.00 H+0 HETATM 129 H UNK 0 2.603 2.521 -3.805 0.00 0.00 H+0 HETATM 130 H UNK 0 0.006 2.628 -1.388 0.00 0.00 H+0 HETATM 131 H UNK 0 0.149 4.237 -3.785 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.971 6.284 -1.221 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.152 3.452 -0.129 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.061 4.684 0.481 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.829 5.204 0.212 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.413 3.819 -2.326 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.165 5.085 -2.116 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.801 6.571 -3.544 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.797 6.096 -4.117 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.224 3.976 -4.966 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.905 5.993 -5.847 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.387 0.241 -2.738 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.651 -0.898 -1.212 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.615 0.547 1.481 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.461 -0.609 0.917 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.042 -2.418 0.867 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.043 -1.672 2.457 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.457 -0.638 3.340 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.493 0.510 2.490 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.170 0.326 2.055 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.910 -1.787 -0.780 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.005 -0.548 -1.387 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.223 -0.104 0.286 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.481 -2.134 -0.303 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.036 -2.854 -0.956 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.018 -1.988 1.953 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.641 -1.081 2.453 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.006 -2.590 3.263 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.063 -3.403 0.902 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.234 -3.564 3.078 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.508 -2.590 3.790 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.787 -4.992 4.285 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.472 -7.139 2.268 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.481 -6.314 5.181 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.238 -7.210 4.329 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.014 -10.448 4.073 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.755 -9.311 2.750 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.453 -9.637 3.894 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.575 -8.864 6.288 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.136 -9.681 6.467 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.981 -7.969 6.881 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.046 -9.161 4.786 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.905 -7.536 5.428 0.00 0.00 H+0 HETATM 174 H UNK 0 -11.098 -7.501 3.312 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.813 -8.362 2.495 0.00 0.00 H+0 HETATM 176 H UNK 0 -11.359 -4.192 4.289 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.768 -5.838 1.338 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.396 -6.756 0.800 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.229 -4.516 -0.088 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.597 -3.832 1.464 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.787 -4.780 -0.839 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.639 -5.335 0.382 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.557 -7.018 -0.686 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.704 0.702 -2.522 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.519 -0.588 -2.797 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.016 1.106 -2.779 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.394 2.464 -0.785 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.448 1.802 0.827 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.898 1.788 -0.186 0.00 0.00 H+0 HETATM 190 H UNK 0 0.641 -1.077 -2.804 0.00 0.00 H+0 HETATM 191 H UNK 0 1.078 -2.336 -0.632 0.00 0.00 H+0 HETATM 192 H UNK 0 2.243 -1.100 -0.196 0.00 0.00 H+0 HETATM 193 H UNK 0 2.308 -2.901 -2.378 0.00 0.00 H+0 HETATM 194 H UNK 0 5.538 3.125 -2.720 0.00 0.00 H+0 HETATM 195 H UNK 0 6.311 4.441 -4.741 0.00 0.00 H+0 HETATM 196 H UNK 0 4.551 4.489 -4.508 0.00 0.00 H+0 HETATM 197 H UNK 0 4.369 2.796 -6.007 0.00 0.00 H+0 HETATM 198 H UNK 0 6.701 1.427 -5.017 0.00 0.00 H+0 HETATM 199 H UNK 0 8.624 2.013 -4.177 0.00 0.00 H+0 HETATM 200 H UNK 0 11.205 -2.170 -3.707 0.00 0.00 H+0 HETATM 201 H UNK 0 10.258 -1.393 -5.821 0.00 0.00 H+0 HETATM 202 H UNK 0 8.623 -1.800 -5.293 0.00 0.00 H+0 HETATM 203 H UNK 0 9.627 -3.420 -6.564 0.00 0.00 H+0 HETATM 204 H UNK 0 8.364 -3.050 -3.095 0.00 0.00 H+0 HETATM 205 H UNK 0 10.065 -4.431 -3.835 0.00 0.00 H+0 HETATM 206 H UNK 0 10.526 -2.274 -1.056 0.00 0.00 H+0 HETATM 207 H UNK 0 9.284 -4.252 -0.821 0.00 0.00 H+0 HETATM 208 H UNK 0 9.158 1.191 2.021 0.00 0.00 H+0 HETATM 209 H UNK 0 10.814 -0.392 1.601 0.00 0.00 H+0 HETATM 210 H UNK 0 8.256 -1.133 3.813 0.00 0.00 H+0 HETATM 211 H UNK 0 9.703 0.498 4.568 0.00 0.00 H+0 HETATM 212 H UNK 0 6.703 1.416 3.139 0.00 0.00 H+0 HETATM 213 H UNK 0 6.472 0.336 5.157 0.00 0.00 H+0 CONECT 1 2 102 103 CONECT 2 3 1 104 CONECT 3 6 2 4 5 CONECT 4 3 105 106 107 CONECT 5 3 108 CONECT 6 7 3 109 110 CONECT 7 8 6 111 112 CONECT 8 9 7 113 CONECT 9 11 10 8 CONECT 10 9 114 115 116 CONECT 11 13 9 12 CONECT 12 11 CONECT 13 14 11 CONECT 14 13 15 117 118 CONECT 15 100 16 14 119 CONECT 16 15 17 CONECT 17 96 16 18 120 CONECT 18 19 17 CONECT 19 18 20 94 121 CONECT 20 19 88 21 122 CONECT 21 22 20 CONECT 22 23 86 21 123 CONECT 23 25 22 24 124 CONECT 24 23 125 CONECT 25 23 82 26 126 CONECT 26 27 25 CONECT 27 26 28 79 127 CONECT 28 29 30 27 128 CONECT 29 28 129 CONECT 30 31 43 28 130 CONECT 31 30 32 CONECT 32 41 33 31 131 CONECT 33 34 32 CONECT 34 37 33 35 132 CONECT 35 36 34 133 134 CONECT 36 35 135 CONECT 37 39 34 38 136 CONECT 38 37 137 CONECT 39 41 37 40 138 CONECT 40 39 139 CONECT 41 32 39 42 140 CONECT 42 41 141 CONECT 43 30 78 44 142 CONECT 44 45 43 CONECT 45 44 46 75 143 CONECT 46 47 45 144 145 CONECT 47 46 48 146 147 CONECT 48 49 50 55 47 CONECT 49 48 148 149 150 CONECT 50 48 51 75 151 CONECT 51 50 52 152 153 CONECT 52 51 53 154 155 CONECT 53 54 55 72 52 CONECT 54 53 156 157 158 CONECT 55 53 56 48 159 CONECT 56 55 57 160 161 CONECT 57 58 56 162 CONECT 58 72 59 57 CONECT 59 66 60 58 163 CONECT 60 59 61 164 165 CONECT 61 64 60 62 63 CONECT 62 61 166 167 168 CONECT 63 61 169 170 171 CONECT 64 65 61 172 173 CONECT 65 66 64 174 175 CONECT 66 59 65 67 70 CONECT 67 66 69 68 CONECT 68 67 CONECT 69 67 176 CONECT 70 71 66 177 178 CONECT 71 72 70 179 180 CONECT 72 73 58 71 53 CONECT 73 72 74 181 182 CONECT 74 73 183 CONECT 75 76 77 45 50 CONECT 76 75 184 185 186 CONECT 77 75 187 188 189 CONECT 78 79 43 CONECT 79 27 78 80 190 CONECT 80 81 79 191 192 CONECT 81 80 193 CONECT 82 83 25 CONECT 83 86 82 84 194 CONECT 84 85 83 195 196 CONECT 85 84 197 CONECT 86 22 83 87 198 CONECT 87 86 199 CONECT 88 89 20 CONECT 89 92 88 90 200 CONECT 90 91 89 201 202 CONECT 91 90 203 CONECT 92 94 89 93 204 CONECT 93 92 205 CONECT 94 95 19 92 206 CONECT 95 94 207 CONECT 96 17 98 97 208 CONECT 97 96 209 CONECT 98 96 100 99 210 CONECT 99 98 211 CONECT 100 98 15 101 212 CONECT 101 100 213 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 4 CONECT 106 4 CONECT 107 4 CONECT 108 5 CONECT 109 6 CONECT 110 6 CONECT 111 7 CONECT 112 7 CONECT 113 8 CONECT 114 10 CONECT 115 10 CONECT 116 10 CONECT 117 14 CONECT 118 14 CONECT 119 15 CONECT 120 17 CONECT 121 19 CONECT 122 20 CONECT 123 22 CONECT 124 23 CONECT 125 24 CONECT 126 25 CONECT 127 27 CONECT 128 28 CONECT 129 29 CONECT 130 30 CONECT 131 32 CONECT 132 34 CONECT 133 35 CONECT 134 35 CONECT 135 36 CONECT 136 37 CONECT 137 38 CONECT 138 39 CONECT 139 40 CONECT 140 41 CONECT 141 42 CONECT 142 43 CONECT 143 45 CONECT 144 46 CONECT 145 46 CONECT 146 47 CONECT 147 47 CONECT 148 49 CONECT 149 49 CONECT 150 49 CONECT 151 50 CONECT 152 51 CONECT 153 51 CONECT 154 52 CONECT 155 52 CONECT 156 54 CONECT 157 54 CONECT 158 54 CONECT 159 55 CONECT 160 56 CONECT 161 56 CONECT 162 57 CONECT 163 59 CONECT 164 60 CONECT 165 60 CONECT 166 62 CONECT 167 62 CONECT 168 62 CONECT 169 63 CONECT 170 63 CONECT 171 63 CONECT 172 64 CONECT 173 64 CONECT 174 65 CONECT 175 65 CONECT 176 69 CONECT 177 70 CONECT 178 70 CONECT 179 71 CONECT 180 71 CONECT 181 73 CONECT 182 73 CONECT 183 74 CONECT 184 76 CONECT 185 76 CONECT 186 76 CONECT 187 77 CONECT 188 77 CONECT 189 77 CONECT 190 79 CONECT 191 80 CONECT 192 80 CONECT 193 81 CONECT 194 83 CONECT 195 84 CONECT 196 84 CONECT 197 85 CONECT 198 86 CONECT 199 87 CONECT 200 89 CONECT 201 90 CONECT 202 90 CONECT 203 91 CONECT 204 92 CONECT 205 93 CONECT 206 94 CONECT 207 95 CONECT 208 96 CONECT 209 97 CONECT 210 98 CONECT 211 99 CONECT 212 100 CONECT 213 101 MASTER 0 0 0 0 0 0 0 0 213 0 444 0 END SMILES for NP0038148 (tetrapteroside A)[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[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])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])O[H])C([H])([H])C2([H])[H] INCHI for NP0038148 (tetrapteroside A)InChI=1S/C70H112O31/c1-10-66(7,90)17-11-12-31(2)57(87)91-29-38-44(78)47(81)50(84)59(96-38)100-55-48(82)43(77)35(26-72)94-62(55)99-54-45(79)36(27-73)93-60(52(54)86)98-53-37(28-74)95-61(56(51(53)85)101-58-49(83)46(80)42(76)34(25-71)92-58)97-41-16-18-67(8)39(65(41,5)6)15-19-68(9)40(67)14-13-32-33-24-64(3,4)20-21-69(33,63(88)89)22-23-70(32,68)30-75/h10,12-13,33-56,58-62,71-86,90H,1,11,14-30H2,2-9H3,(H,88,89)/b31-12+/t33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51+,52-,53-,54+,55-,56-,58+,59+,60+,61+,62+,66-,67+,68-,69+,70+/m1/s1 3D Structure for NP0038148 (tetrapteroside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H112O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1449.6350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1448.71876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-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])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[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])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])O[H])C([H])([H])C2([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H112O31/c1-10-66(7,90)17-11-12-31(2)57(87)91-29-38-44(78)47(81)50(84)59(96-38)100-55-48(82)43(77)35(26-72)94-62(55)99-54-45(79)36(27-73)93-60(52(54)86)98-53-37(28-74)95-61(56(51(53)85)101-58-49(83)46(80)42(76)34(25-71)92-58)97-41-16-18-67(8)39(65(41,5)6)15-19-68(9)40(67)14-13-32-33-24-64(3,4)20-21-69(33,63(88)89)22-23-70(32,68)30-75/h10,12-13,33-56,58-62,71-86,90H,1,11,14-30H2,2-9H3,(H,88,89)/b31-12+/t33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49-,50-,51+,52-,53-,54+,55-,56-,58+,59+,60+,61+,62+,66-,67+,68-,69+,70+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PGNJCDBZAIJSIQ-GGBXLSBBSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
