Showing NP-Card for Ralstonin B (NP0016828)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:42:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016828 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ralstonin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ralstonin B is found in Ralstonia solanacearum. Based on a literature review very few articles have been published on Ralstonin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016828 (Ralstonin B)
Mrv1652307042107233D
192193 0 0 0 0 999 V2000
-6.9041 -0.4462 5.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3767 -1.4070 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1690 -5.1268 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7537 -3.2333 -0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.2916 -3.5793 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6983 3.1781 -4.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5647 3.9454 -4.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0668 3.7810 -5.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 4.8866 -3.4264 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0386 5.7454 -3.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5608 4.3286 -2.0849 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5199 5.4933 -1.1581 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1695 3.7379 -2.1033 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.0703 0.4863 0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9223 0.1831 1.8430 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2430 0.8454 1.7382 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1581 2.3765 1.9249 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6620 2.7034 3.2712 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5581 4.0857 3.6769 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6538 5.0801 3.1198 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.1742 6.5318 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0893 0.7200 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8645 5.6221 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 5.3048 -4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2979 3.6340 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0016828 (Ralstonin B)
RDKit 3D
192193 0 0 0 0 0 0 0 0999 V2000
-6.9041 -0.4462 5.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3767 -1.4070 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2114 -2.1680 3.9143 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3589 -3.4966 3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4967 -4.0537 3.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5584 -4.4895 2.8177 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2559 -4.9173 3.3567 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7168 -5.9551 2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4671 -5.7860 4.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1690 -5.1268 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6289 -4.2774 1.3780 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0016828 (Ralstonin B)
Mrv1652307042107233D
192193 0 0 0 0 999 V2000
-6.9041 -0.4462 5.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9987 4.8866 -3.4264 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5608 4.3286 -2.0849 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5199 5.4933 -1.1581 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1695 3.7379 -2.1033 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0288 2.6011 -3.0226 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.5581 4.0857 3.6769 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6538 5.0801 3.1198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8190 5.4050 1.6735 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.1442 2.8917 -5.9903 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.3522 3.6852 -6.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0568 -0.2250 -2.1458 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0190 0.5880 -2.8162 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4237 0.6516 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0893 0.7200 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 1.6097 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4334 2.4190 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9107 3.3196 1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8085 2.3801 0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2715 1.4800 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3338 -1.8079 -0.2195 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5114 -1.7391 -1.1531 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7005 -1.3316 -0.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3014 -0.1859 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2036 0.3904 -0.9635 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9407 0.5328 0.9619 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6576 1.9929 0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4613 2.1645 -0.1617 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 2.1179 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2805 1.5378 -0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6536 2.6828 1.6038 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1330 2.8813 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0623 1.9769 2.7820 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3654 0.9936 3.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1824 1.1302 4.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -0.2583 2.9996 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9397 -1.3786 3.8953 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 -1.5313 4.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4456 -1.8089 6.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9691 -0.3077 5.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3768 0.1518 6.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9250 -1.4987 3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1567 -5.4987 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5236 -4.1804 3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 -5.5550 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 -6.7582 2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5675 -6.5226 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4233 -6.0330 4.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8874 -6.7726 4.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1126 -4.0270 5.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6983 -5.4071 6.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2245 -5.5142 5.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6824 -4.1676 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4659 -3.4596 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 -2.7524 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7393 -2.4697 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0595 -4.1705 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -4.4537 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0836 -4.2257 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6796 -6.2150 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 -6.7791 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0747 -8.0582 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5798 -7.2131 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 -6.4219 -3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0605 -5.6244 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3611 -4.6301 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 -5.2071 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4638 -4.2874 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 -3.0851 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0074 -2.0059 -0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9569 -1.1298 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 -0.4986 -4.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6723 1.5180 -5.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 3.3617 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8645 5.6221 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 5.3048 -4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2979 3.6340 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 5.5372 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 6.3245 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 4.5300 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 3.4963 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 2.9383 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 1.8019 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 2.7464 -3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1219 1.2206 -4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 1.0977 -2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 2.0123 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 -0.5455 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2878 -0.6421 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5880 -1.1489 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 0.3758 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9979 -0.0431 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2893 1.5611 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4402 0.4208 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0450 -0.9536 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8811 0.4941 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 0.6763 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2324 2.7047 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6710 2.7486 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3541 2.1744 4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 2.2249 3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 4.5092 3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 4.0658 4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7701 6.0865 3.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4378 4.8487 3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 4.5579 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 5.8161 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3623 7.1997 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 6.0487 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4806 7.0321 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8293 3.5577 -5.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7924 0.8843 -6.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4622 1.7915 -7.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9991 2.1443 -6.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3348 3.3351 -7.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6700 -1.0243 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8798 0.1491 -2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 0.0997 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 1.6950 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8028 2.9598 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4415 3.0410 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3361 1.4366 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7294 -1.6282 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5019 -1.1649 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6703 -2.8066 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1545 -1.2282 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1728 0.0724 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8573 0.5760 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6901 2.6071 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5727 2.3113 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6140 2.3421 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0272 3.7482 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 3.3353 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9710 3.6224 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 1.9492 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0226 2.2329 3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -0.4046 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 -0.0514 2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2552 -2.1598 3.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 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
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
39 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
35 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 2 0 0 0 0
14 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
91 2 1 0 0 0 0
73 67 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
3 95 1 0 0 0 0
6 96 1 6 0 0 0
7 97 1 1 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
9101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 0 0 0 0
14107 1 6 0 0 0
15108 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
19111 1 0 0 0 0
22112 1 6 0 0 0
23113 1 0 0 0 0
23114 1 0 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 0 0 0 0
26118 1 0 0 0 0
29119 1 6 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 0 0 0 0
35124 1 6 0 0 0
36125 1 0 0 0 0
39126 1 6 0 0 0
40127 1 0 0 0 0
43128 1 1 0 0 0
44129 1 0 0 0 0
45130 1 1 0 0 0
46131 1 0 0 0 0
46132 1 0 0 0 0
47133 1 0 0 0 0
47134 1 0 0 0 0
48135 1 0 0 0 0
48136 1 0 0 0 0
49137 1 0 0 0 0
49138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
54147 1 0 0 0 0
54148 1 0 0 0 0
55149 1 0 0 0 0
55150 1 0 0 0 0
56151 1 0 0 0 0
56152 1 0 0 0 0
57153 1 0 0 0 0
57154 1 0 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
59157 1 0 0 0 0
59158 1 0 0 0 0
60159 1 0 0 0 0
60160 1 0 0 0 0
61161 1 0 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
62164 1 1 0 0 0
63165 1 0 0 0 0
63166 1 0 0 0 0
63167 1 0 0 0 0
64168 1 0 0 0 0
65169 1 1 0 0 0
66170 1 0 0 0 0
68171 1 0 0 0 0
69172 1 0 0 0 0
71173 1 0 0 0 0
72174 1 0 0 0 0
73175 1 0 0 0 0
74176 1 0 0 0 0
74177 1 0 0 0 0
75178 1 0 0 0 0
75179 1 0 0 0 0
79180 1 0 0 0 0
79181 1 0 0 0 0
80182 1 0 0 0 0
80183 1 0 0 0 0
81184 1 0 0 0 0
84185 1 1 0 0 0
85186 1 0 0 0 0
85187 1 0 0 0 0
85188 1 0 0 0 0
86189 1 0 0 0 0
89190 1 0 0 0 0
89191 1 0 0 0 0
90192 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016828
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H100N12O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-41(62)52(82)61(91)72-49(38(6)76)59(89)73-50(51(81)39-22-24-40(77)25-23-39)60(90)70-44(34-75)57(87)69-42(27-30-74)55(85)65-33-46(79)68-43-28-31-92-47(80)26-29-63-53(83)36(4)66-45(78)32-64-54(84)37(5)67-58(88)48(35(3)8-2)71-56(43)86/h22-25,35-36,38,41-44,48-52,74-77,81-82H,5,7-21,26-34,62H2,1-4,6H3,(H,63,83)(H,64,84)(H,65,85)(H,66,78)(H,67,88)(H,68,79)(H,69,87)(H,70,90)(H,71,86)(H,72,91)(H,73,89)/t35-,36+,38-,41+,42+,43-,44+,48+,49+,50+,51+,52+/m1/s1
> <INCHI_KEY>
SWIIRJJZYDKLGY-SOMAXPFTSA-N
> <FORMULA>
C61H100N12O19
> <MOLECULAR_WEIGHT>
1305.536
> <EXACT_MASS>
1304.722769048
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
135.23308260263903
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-3-amino-N-[(1S,2R)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[({[(7S,16S,19R)-16-[(2R)-butan-2-yl]-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-1-oxa-5,8,11,14,17-pentaazacyclohenicosan-19-yl]carbamoyl}methyl)carbamoyl]-3-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]-2-hydroxyoctadecanamide
> <ALOGPS_LOGP>
1.58
> <JCHEM_LOGP>
-3.8663899954156427
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.206724989457932
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.540971160879387
> <JCHEM_PKA_STRONGEST_BASIC>
8.696013305806545
> <JCHEM_POLAR_SURFACE_AREA>
493.7999999999999
> <JCHEM_REFRACTIVITY>
330.94110000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-amino-N-[(1S,2R)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[({[(7S,16S,19R)-16-[(2R)-butan-2-yl]-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-1-oxa-5,8,11,14,17-pentaazacyclohenicosan-19-yl]carbamoyl}methyl)carbamoyl]-3-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]-2-hydroxyoctadecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016828 (Ralstonin B)
RDKit 3D
192193 0 0 0 0 0 0 0 0999 V2000
-6.9041 -0.4462 5.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3767 -1.4070 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2114 -2.1680 3.9143 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3589 -3.4966 3.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4967 -4.0537 3.9433 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5584 -4.4895 2.8177 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2559 -4.9173 3.3567 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7168 -5.9551 2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4671 -5.7860 4.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1690 -5.1268 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6289 -4.2774 1.3780 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7566 -4.2120 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 -5.2366 -0.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7537 -3.2333 -0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5311 -3.1418 0.5841 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 -3.5793 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3174 -4.0760 -1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9834 -3.5071 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0287 -4.0719 -0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 -4.1888 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9377 -3.7925 1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 -4.8292 -0.9602 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7661 -6.2496 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5125 -7.0175 -2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 -6.4854 -3.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6307 -4.8576 -0.7026 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4771 -3.8337 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9782 -2.8779 -1.8155 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 -3.8309 -1.0092 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3413 -4.2147 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016828 (Ralstonin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.904 -0.446 5.591 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.377 -1.407 4.780 0.00 0.00 C+0 HETATM 3 N UNK 0 -7.211 -2.168 3.914 0.00 0.00 N+0 HETATM 4 C UNK 0 -7.359 -3.497 3.554 0.00 0.00 C+0 HETATM 5 O UNK 0 -8.497 -4.054 3.943 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.558 -4.489 2.818 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.256 -4.917 3.357 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.717 -5.955 2.336 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.467 -5.786 4.606 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.169 -5.127 5.729 0.00 0.00 C+0 HETATM 11 N UNK 0 -6.629 -4.277 1.378 0.00 0.00 N+0 HETATM 12 C UNK 0 -5.757 -4.212 0.343 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.763 -5.237 -0.482 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.754 -3.233 -0.121 0.00 0.00 C+0 HETATM 15 N UNK 0 -3.531 -3.142 0.584 0.00 0.00 N+0 HETATM 16 C UNK 0 -2.292 -3.579 0.039 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.317 -4.076 -1.134 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.983 -3.507 0.719 0.00 0.00 C+0 HETATM 19 N UNK 0 0.029 -4.072 -0.127 0.00 0.00 N+0 HETATM 20 C UNK 0 1.396 -4.189 0.111 0.00 0.00 C+0 HETATM 21 O UNK 0 1.938 -3.793 1.143 0.00 0.00 O+0 HETATM 22 C UNK 0 2.220 -4.829 -0.960 0.00 0.00 C+0 HETATM 23 C UNK 0 1.766 -6.250 -1.147 0.00 0.00 C+0 HETATM 24 C UNK 0 2.513 -7.018 -2.185 0.00 0.00 C+0 HETATM 25 O UNK 0 2.450 -6.485 -3.449 0.00 0.00 O+0 HETATM 26 N UNK 0 3.631 -4.858 -0.703 0.00 0.00 N+0 HETATM 27 C UNK 0 4.477 -3.834 -1.192 0.00 0.00 C+0 HETATM 28 O UNK 0 3.978 -2.878 -1.815 0.00 0.00 O+0 HETATM 29 C UNK 0 5.972 -3.831 -1.009 0.00 0.00 C+0 HETATM 30 C UNK 0 6.341 -4.215 0.371 0.00 0.00 C+0 HETATM 31 O UNK 0 5.912 -3.221 1.283 0.00 0.00 O+0 HETATM 32 N UNK 0 6.540 -2.609 -1.464 0.00 0.00 N+0 HETATM 33 C UNK 0 6.543 -2.096 -2.770 0.00 0.00 C+0 HETATM 34 O UNK 0 5.965 -2.777 -3.680 0.00 0.00 O+0 HETATM 35 C UNK 0 7.149 -0.830 -3.178 0.00 0.00 C+0 HETATM 36 N UNK 0 6.303 0.031 -3.930 0.00 0.00 N+0 HETATM 37 C UNK 0 6.322 1.423 -4.061 0.00 0.00 C+0 HETATM 38 O UNK 0 7.189 2.122 -3.468 0.00 0.00 O+0 HETATM 39 C UNK 0 5.317 2.167 -4.884 0.00 0.00 C+0 HETATM 40 N UNK 0 4.698 3.178 -4.059 0.00 0.00 N+0 HETATM 41 C UNK 0 3.565 3.945 -4.380 0.00 0.00 C+0 HETATM 42 O UNK 0 3.067 3.781 -5.518 0.00 0.00 O+0 HETATM 43 C UNK 0 2.999 4.887 -3.426 0.00 0.00 C+0 HETATM 44 O UNK 0 2.039 5.745 -3.937 0.00 0.00 O+0 HETATM 45 C UNK 0 2.561 4.329 -2.085 0.00 0.00 C+0 HETATM 46 N UNK 0 2.520 5.493 -1.158 0.00 0.00 N+0 HETATM 47 C UNK 0 1.169 3.738 -2.103 0.00 0.00 C+0 HETATM 48 C UNK 0 1.029 2.601 -3.023 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.277 1.998 -3.223 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.102 1.303 -2.238 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.616 0.069 -1.643 0.00 0.00 C+0 HETATM 52 C UNK 0 0.411 -0.055 -0.612 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.070 0.486 0.756 0.00 0.00 C+0 HETATM 54 C UNK 0 0.922 0.183 1.843 0.00 0.00 C+0 HETATM 55 C UNK 0 2.243 0.845 1.738 0.00 0.00 C+0 HETATM 56 C UNK 0 2.158 2.377 1.925 0.00 0.00 C+0 HETATM 57 C UNK 0 1.662 2.703 3.271 0.00 0.00 C+0 HETATM 58 C UNK 0 1.558 4.086 3.677 0.00 0.00 C+0 HETATM 59 C UNK 0 0.654 5.080 3.120 0.00 0.00 C+0 HETATM 60 C UNK 0 0.819 5.405 1.674 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.174 6.532 1.285 0.00 0.00 C+0 HETATM 62 C UNK 0 6.144 2.892 -5.990 0.00 0.00 C+0 HETATM 63 C UNK 0 6.913 1.863 -6.755 0.00 0.00 C+0 HETATM 64 O UNK 0 5.352 3.685 -6.778 0.00 0.00 O+0 HETATM 65 C UNK 0 8.057 -0.225 -2.146 0.00 0.00 C+0 HETATM 66 O UNK 0 9.019 0.588 -2.816 0.00 0.00 O+0 HETATM 67 C UNK 0 7.424 0.652 -1.164 0.00 0.00 C+0 HETATM 68 C UNK 0 6.089 0.720 -0.967 0.00 0.00 C+0 HETATM 69 C UNK 0 5.602 1.610 -0.044 0.00 0.00 C+0 HETATM 70 C UNK 0 6.433 2.419 0.674 0.00 0.00 C+0 HETATM 71 O UNK 0 5.911 3.320 1.609 0.00 0.00 O+0 HETATM 72 C UNK 0 7.809 2.380 0.503 0.00 0.00 C+0 HETATM 73 C UNK 0 8.271 1.480 -0.429 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.334 -1.808 -0.220 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.511 -1.739 -1.153 0.00 0.00 C+0 HETATM 76 O UNK 0 -7.700 -1.332 -0.616 0.00 0.00 O+0 HETATM 77 C UNK 0 -8.301 -0.186 -0.286 0.00 0.00 C+0 HETATM 78 O UNK 0 -9.204 0.390 -0.964 0.00 0.00 O+0 HETATM 79 C UNK 0 -7.941 0.533 0.962 0.00 0.00 C+0 HETATM 80 C UNK 0 -7.658 1.993 0.631 0.00 0.00 C+0 HETATM 81 N UNK 0 -6.461 2.164 -0.162 0.00 0.00 N+0 HETATM 82 C UNK 0 -5.147 2.118 0.328 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.281 1.538 -0.386 0.00 0.00 O+0 HETATM 84 C UNK 0 -4.654 2.683 1.604 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.133 2.881 1.549 0.00 0.00 C+0 HETATM 86 N UNK 0 -5.062 1.977 2.782 0.00 0.00 N+0 HETATM 87 C UNK 0 -4.365 0.994 3.511 0.00 0.00 C+0 HETATM 88 O UNK 0 -4.182 1.130 4.784 0.00 0.00 O+0 HETATM 89 C UNK 0 -3.771 -0.258 3.000 0.00 0.00 C+0 HETATM 90 N UNK 0 -3.940 -1.379 3.895 0.00 0.00 N+0 HETATM 91 C UNK 0 -4.924 -1.531 4.928 0.00 0.00 C+0 HETATM 92 O UNK 0 -4.446 -1.809 6.104 0.00 0.00 O+0 HETATM 93 H UNK 0 -7.969 -0.308 5.529 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.377 0.152 6.271 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.925 -1.499 3.415 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.157 -5.499 2.906 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.524 -4.180 3.631 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.031 -5.555 1.621 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.130 -6.758 2.885 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.567 -6.523 1.905 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.423 -6.033 4.962 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.887 -6.773 4.319 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.113 -4.027 5.740 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.698 -5.407 6.730 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.224 -5.514 5.876 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.682 -4.168 1.123 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.466 -3.460 -1.192 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.488 -2.752 1.528 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.739 -2.470 1.037 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.060 -4.170 1.627 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.336 -4.454 -1.058 0.00 0.00 H+0 HETATM 112 H UNK 0 2.084 -4.226 -1.912 0.00 0.00 H+0 HETATM 113 H UNK 0 0.680 -6.215 -1.374 0.00 0.00 H+0 HETATM 114 H UNK 0 1.827 -6.779 -0.156 0.00 0.00 H+0 HETATM 115 H UNK 0 2.075 -8.058 -2.233 0.00 0.00 H+0 HETATM 116 H UNK 0 3.580 -7.213 -1.884 0.00 0.00 H+0 HETATM 117 H UNK 0 3.378 -6.422 -3.805 0.00 0.00 H+0 HETATM 118 H UNK 0 4.061 -5.624 -0.151 0.00 0.00 H+0 HETATM 119 H UNK 0 6.361 -4.630 -1.734 0.00 0.00 H+0 HETATM 120 H UNK 0 5.957 -5.207 0.658 0.00 0.00 H+0 HETATM 121 H UNK 0 7.464 -4.287 0.502 0.00 0.00 H+0 HETATM 122 H UNK 0 6.600 -3.085 1.965 0.00 0.00 H+0 HETATM 123 H UNK 0 7.007 -2.006 -0.724 0.00 0.00 H+0 HETATM 124 H UNK 0 7.957 -1.130 -3.993 0.00 0.00 H+0 HETATM 125 H UNK 0 5.530 -0.499 -4.473 0.00 0.00 H+0 HETATM 126 H UNK 0 4.672 1.518 -5.430 0.00 0.00 H+0 HETATM 127 H UNK 0 5.149 3.362 -3.114 0.00 0.00 H+0 HETATM 128 H UNK 0 3.865 5.622 -3.147 0.00 0.00 H+0 HETATM 129 H UNK 0 1.189 5.305 -4.166 0.00 0.00 H+0 HETATM 130 H UNK 0 3.298 3.634 -1.722 0.00 0.00 H+0 HETATM 131 H UNK 0 3.425 5.537 -0.680 0.00 0.00 H+0 HETATM 132 H UNK 0 2.349 6.324 -1.738 0.00 0.00 H+0 HETATM 133 H UNK 0 0.439 4.530 -2.434 0.00 0.00 H+0 HETATM 134 H UNK 0 0.926 3.496 -1.044 0.00 0.00 H+0 HETATM 135 H UNK 0 1.365 2.938 -4.049 0.00 0.00 H+0 HETATM 136 H UNK 0 1.744 1.802 -2.681 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.955 2.746 -3.822 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.122 1.221 -4.079 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.106 1.098 -2.776 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.482 2.012 -1.421 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.550 -0.546 -1.291 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.288 -0.642 -2.501 0.00 0.00 H+0 HETATM 143 H UNK 0 0.588 -1.149 -0.425 0.00 0.00 H+0 HETATM 144 H UNK 0 1.388 0.376 -0.820 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.998 -0.043 0.971 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.289 1.561 0.658 0.00 0.00 H+0 HETATM 147 H UNK 0 0.440 0.421 2.804 0.00 0.00 H+0 HETATM 148 H UNK 0 1.045 -0.954 1.883 0.00 0.00 H+0 HETATM 149 H UNK 0 2.881 0.494 2.564 0.00 0.00 H+0 HETATM 150 H UNK 0 2.666 0.676 0.728 0.00 0.00 H+0 HETATM 151 H UNK 0 3.232 2.705 1.868 0.00 0.00 H+0 HETATM 152 H UNK 0 1.671 2.749 1.050 0.00 0.00 H+0 HETATM 153 H UNK 0 2.354 2.174 4.006 0.00 0.00 H+0 HETATM 154 H UNK 0 0.642 2.225 3.473 0.00 0.00 H+0 HETATM 155 H UNK 0 2.639 4.509 3.726 0.00 0.00 H+0 HETATM 156 H UNK 0 1.340 4.066 4.819 0.00 0.00 H+0 HETATM 157 H UNK 0 0.770 6.087 3.659 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.438 4.849 3.349 0.00 0.00 H+0 HETATM 159 H UNK 0 0.602 4.558 1.005 0.00 0.00 H+0 HETATM 160 H UNK 0 1.827 5.816 1.524 0.00 0.00 H+0 HETATM 161 H UNK 0 0.362 7.200 0.615 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.012 6.049 0.756 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.481 7.032 2.207 0.00 0.00 H+0 HETATM 164 H UNK 0 6.829 3.558 -5.434 0.00 0.00 H+0 HETATM 165 H UNK 0 6.792 0.884 -6.267 0.00 0.00 H+0 HETATM 166 H UNK 0 6.462 1.792 -7.776 0.00 0.00 H+0 HETATM 167 H UNK 0 7.999 2.144 -6.834 0.00 0.00 H+0 HETATM 168 H UNK 0 5.335 3.335 -7.701 0.00 0.00 H+0 HETATM 169 H UNK 0 8.670 -1.024 -1.667 0.00 0.00 H+0 HETATM 170 H UNK 0 9.880 0.149 -2.900 0.00 0.00 H+0 HETATM 171 H UNK 0 5.375 0.100 -1.511 0.00 0.00 H+0 HETATM 172 H UNK 0 4.556 1.695 0.119 0.00 0.00 H+0 HETATM 173 H UNK 0 5.803 2.960 2.565 0.00 0.00 H+0 HETATM 174 H UNK 0 8.441 3.041 1.089 0.00 0.00 H+0 HETATM 175 H UNK 0 9.336 1.437 -0.575 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.729 -1.628 0.794 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.502 -1.165 -0.513 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.670 -2.807 -1.510 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.154 -1.228 -2.070 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.173 0.072 1.570 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.857 0.576 1.630 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.690 2.607 1.534 0.00 0.00 H+0 HETATM 183 H UNK 0 -8.573 2.311 0.047 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.614 2.342 -1.206 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.027 3.748 1.737 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.843 3.335 2.498 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.971 3.622 0.732 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.626 1.949 1.281 0.00 0.00 H+0 HETATM 189 H UNK 0 -6.023 2.233 3.175 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.066 -0.405 1.973 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.658 -0.051 2.978 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.255 -2.160 3.780 0.00 0.00 H+0 CONECT 1 2 93 94 CONECT 2 1 3 91 CONECT 3 2 4 95 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 11 96 CONECT 7 6 8 9 97 CONECT 8 7 98 99 100 CONECT 9 7 10 101 102 CONECT 10 9 103 104 105 CONECT 11 6 12 106 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 74 107 CONECT 15 14 16 108 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 109 110 CONECT 19 18 20 111 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 26 112 CONECT 23 22 24 113 114 CONECT 24 23 25 115 116 CONECT 25 24 117 CONECT 26 22 27 118 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 32 119 CONECT 30 29 31 120 121 CONECT 31 30 122 CONECT 32 29 33 123 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 65 124 CONECT 36 35 37 125 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 62 126 CONECT 40 39 41 127 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 128 CONECT 44 43 129 CONECT 45 43 46 47 130 CONECT 46 45 131 132 CONECT 47 45 48 133 134 CONECT 48 47 49 135 136 CONECT 49 48 50 137 138 CONECT 50 49 51 139 140 CONECT 51 50 52 141 142 CONECT 52 51 53 143 144 CONECT 53 52 54 145 146 CONECT 54 53 55 147 148 CONECT 55 54 56 149 150 CONECT 56 55 57 151 152 CONECT 57 56 58 153 154 CONECT 58 57 59 155 156 CONECT 59 58 60 157 158 CONECT 60 59 61 159 160 CONECT 61 60 161 162 163 CONECT 62 39 63 64 164 CONECT 63 62 165 166 167 CONECT 64 62 168 CONECT 65 35 66 67 169 CONECT 66 65 170 CONECT 67 65 68 73 CONECT 68 67 69 171 CONECT 69 68 70 172 CONECT 70 69 71 72 CONECT 71 70 173 CONECT 72 70 73 174 CONECT 73 72 67 175 CONECT 74 14 75 176 177 CONECT 75 74 76 178 179 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 180 181 CONECT 80 79 81 182 183 CONECT 81 80 82 184 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 86 185 CONECT 85 84 186 187 188 CONECT 86 84 87 189 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 190 191 CONECT 90 89 91 192 CONECT 91 90 92 2 CONECT 92 91 CONECT 93 1 CONECT 94 1 CONECT 95 3 CONECT 96 6 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 8 CONECT 101 9 CONECT 102 9 CONECT 103 10 CONECT 104 10 CONECT 105 10 CONECT 106 11 CONECT 107 14 CONECT 108 15 CONECT 109 18 CONECT 110 18 CONECT 111 19 CONECT 112 22 CONECT 113 23 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 26 CONECT 119 29 CONECT 120 30 CONECT 121 30 CONECT 122 31 CONECT 123 32 CONECT 124 35 CONECT 125 36 CONECT 126 39 CONECT 127 40 CONECT 128 43 CONECT 129 44 CONECT 130 45 CONECT 131 46 CONECT 132 46 CONECT 133 47 CONECT 134 47 CONECT 135 48 CONECT 136 48 CONECT 137 49 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 52 CONECT 145 53 CONECT 146 53 CONECT 147 54 CONECT 148 54 CONECT 149 55 CONECT 150 55 CONECT 151 56 CONECT 152 56 CONECT 153 57 CONECT 154 57 CONECT 155 58 CONECT 156 58 CONECT 157 59 CONECT 158 59 CONECT 159 60 CONECT 160 60 CONECT 161 61 CONECT 162 61 CONECT 163 61 CONECT 164 62 CONECT 165 63 CONECT 166 63 CONECT 167 63 CONECT 168 64 CONECT 169 65 CONECT 170 66 CONECT 171 68 CONECT 172 69 CONECT 173 71 CONECT 174 72 CONECT 175 73 CONECT 176 74 CONECT 177 74 CONECT 178 75 CONECT 179 75 CONECT 180 79 CONECT 181 79 CONECT 182 80 CONECT 183 80 CONECT 184 81 CONECT 185 84 CONECT 186 85 CONECT 187 85 CONECT 188 85 CONECT 189 86 CONECT 190 89 CONECT 191 89 CONECT 192 90 MASTER 0 0 0 0 0 0 0 0 192 0 386 0 END SMILES for NP0016828 (Ralstonin B)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(=C([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C1([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H] INCHI for NP0016828 (Ralstonin B)InChI=1S/C61H100N12O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-41(62)52(82)61(91)72-49(38(6)76)59(89)73-50(51(81)39-22-24-40(77)25-23-39)60(90)70-44(34-75)57(87)69-42(27-30-74)55(85)65-33-46(79)68-43-28-31-92-47(80)26-29-63-53(83)36(4)66-45(78)32-64-54(84)37(5)67-58(88)48(35(3)8-2)71-56(43)86/h22-25,35-36,38,41-44,48-52,74-77,81-82H,5,7-21,26-34,62H2,1-4,6H3,(H,63,83)(H,64,84)(H,65,85)(H,66,78)(H,67,88)(H,68,79)(H,69,87)(H,70,90)(H,71,86)(H,72,91)(H,73,89)/t35-,36+,38-,41+,42+,43-,44+,48+,49+,50+,51+,52+/m1/s1 3D Structure for NP0016828 (Ralstonin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H100N12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1305.5360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1304.72277 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-3-amino-N-[(1S,2R)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[({[(7S,16S,19R)-16-[(2R)-butan-2-yl]-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-1-oxa-5,8,11,14,17-pentaazacyclohenicosan-19-yl]carbamoyl}methyl)carbamoyl]-3-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]-2-hydroxyoctadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-3-amino-N-[(1S,2R)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[({[(7S,16S,19R)-16-[(2R)-butan-2-yl]-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-1-oxa-5,8,11,14,17-pentaazacyclohenicosan-19-yl]carbamoyl}methyl)carbamoyl]-3-hydroxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxypropyl]-2-hydroxyoctadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCC[C@H](N)[C@H](O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](O)C1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCO)C(=O)NCC(=O)N[C@@H]1CCOC(=O)CCNC(=O)C(C)NC(=O)CNC(=O)C(=C)NC(=O)[C@@H](NC1=O)[C@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H100N12O19/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-41(62)52(82)61(91)72-49(38(6)76)59(89)73-50(51(81)39-22-24-40(77)25-23-39)60(90)70-44(34-75)57(87)69-42(27-30-74)55(85)65-33-46(79)68-43-28-31-92-47(80)26-29-63-53(83)36(4)66-45(78)32-64-54(84)37(5)67-58(88)48(35(3)8-2)71-56(43)86/h22-25,35-36,38,41-44,48-52,74-77,81-82H,5,7-21,26-34,62H2,1-4,6H3,(H,63,83)(H,64,84)(H,65,85)(H,66,78)(H,67,88)(H,68,79)(H,69,87)(H,70,90)(H,71,86)(H,72,91)(H,73,89)/t35-,36?,38-,41+,42+,43-,44+,48+,49+,50+,51+,52+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SWIIRJJZYDKLGY-SOMAXPFTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA023850 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439324 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139591073 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
