Showing NP-Card for Ralstonin A (NP0016827)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 01:42:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:23:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0016827 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ralstonin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ralstonin A is found in Ralstonia solanacearum. It was first documented in 2017 (PMID: 28753290). Based on a literature review very few articles have been published on (2S,3S)-3-amino-2-hydroxy-N-[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1S)-3-hydroxy-1-[({[(16S,19R)-6,9,12,15,18-pentahydroxy-7-methyl-13-methylidene-2-oxo-16-(propan-2-yl)-1-oxa-5,8,11,14,17-pentaazacyclohenicosa-5,8,11,14,17-pentaen-19-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}propyl]octadecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0016827 (Ralstonin A)Mrv1652307042107233D 189190 0 0 0 0 999 V2000 6.1891 0.1460 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 0.2117 2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -0.6819 3.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 -0.4079 3.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 -1.0710 5.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 0.6080 3.7685 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6764 -0.0925 4.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6245 -0.6780 5.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 0.9241 4.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 1.0029 2.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 2.2104 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 2.5263 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 3.2943 1.6942 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4157 3.3630 0.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 2.2239 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 1.1943 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 2.0026 -1.5876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1184 3.0544 -2.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 4.2119 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 4.2795 -1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 5.3261 -3.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1156 6.4052 -3.2039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5304 6.0552 -3.5037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1009 5.1077 -2.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 5.8349 -2.9953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 5.0816 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 3.9890 -4.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 5.4021 -3.3167 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0513 6.3765 -2.2413 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5295 5.9492 -1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4187 4.0993 -2.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 3.2615 -3.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 3.6488 -5.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 1.9556 -3.5970 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0580 0.9473 -4.5499 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5679 -0.3599 -4.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4972 -0.8061 -3.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 -1.2807 -5.6249 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7152 -2.5769 -4.9704 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 -2.8640 -4.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 -1.9423 -4.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 -4.1202 -3.8693 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1441 -4.9658 -3.8161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 -4.8414 -4.5665 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2847 -5.2349 -5.9042 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6283 -4.0795 -4.5399 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1403 -3.8282 -3.0932 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0980 -3.0011 -3.1775 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2589 -3.4690 -3.9110 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2040 -4.4935 -3.5938 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8920 -5.8679 -3.2604 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3217 -6.1573 -1.9213 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0794 -7.6776 -1.8643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5187 -8.1363 -0.5587 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7952 -7.5233 -0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3319 -8.0256 1.0786 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4660 -7.7601 2.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2751 -6.2555 2.4362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6218 -6.0544 3.6590 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8650 -4.5854 3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7929 -1.4632 -6.8388 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0256 -0.1241 -7.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1746 -2.3058 -7.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 1.5229 -2.1902 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8010 1.5565 -2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 2.2114 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0178 2.9583 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6215 3.5759 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1294 3.4722 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7270 4.0849 2.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9764 2.7156 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3695 2.0999 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 4.6318 2.0658 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3265 4.9923 3.5165 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5772 5.4963 3.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 4.7972 4.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 4.5368 4.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 4.3355 6.0626 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1676 3.2067 6.3781 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9528 2.6956 7.7161 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 1.6074 8.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 1.5564 9.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 0.4833 7.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7010 -0.8511 7.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 0.4119 7.3678 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3175 -0.2537 6.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 -0.7871 6.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7204 -0.3379 4.9809 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3610 0.9815 4.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 1.1790 3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 2.2793 2.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 -0.5571 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 0.8394 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -1.7207 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 1.4711 4.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 -0.8895 3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -0.6789 5.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 -0.1037 6.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -1.7757 5.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.9809 3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 1.8857 4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.7096 4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 0.1153 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 2.9800 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 4.2306 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 1.1191 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 1.5614 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 3.0006 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 4.8351 -4.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 6.9184 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 7.2423 -3.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 6.9777 -3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 5.6552 -4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 4.5024 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 6.6978 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 5.7501 -4.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 7.3699 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1536 6.4891 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 6.6413 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 3.8109 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6629 1.9465 -3.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 1.2243 -5.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 -0.8273 -5.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 -3.2675 -4.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 -3.9861 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 -5.8128 -4.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -5.7802 -3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -4.4670 -6.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -6.0793 -6.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 -3.1183 -5.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -4.7462 -5.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -3.1399 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -4.7386 -2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -2.7157 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 -1.9880 -3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -3.6468 -5.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -2.4943 -4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -4.4764 -4.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 -4.1024 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -6.2989 -4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -6.5045 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -6.0127 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -5.5690 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -7.9258 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -8.1754 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -7.9024 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 -9.2318 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 -6.4081 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -7.7719 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -7.5935 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -9.1273 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -8.1398 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -8.2104 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -5.7764 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -5.8475 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -6.5425 3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -6.5453 4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -4.3790 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -4.2144 4.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -3.9782 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8074 -1.8896 -6.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 0.3541 -7.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5444 0.5451 -6.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6385 -0.2164 -8.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7998 -2.7043 -8.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5079 0.4200 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 0.7117 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4870 3.1002 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5179 4.1563 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3603 4.0020 3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5825 2.6324 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4826 1.5279 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 5.4663 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 4.6760 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 5.8161 3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 4.1677 4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 4.0452 6.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 5.1746 6.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 3.6091 6.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 2.3961 5.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 3.1379 8.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 0.6145 6.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -1.0527 8.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 -1.6425 7.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 -0.8730 8.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1573 0.8591 8.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4098 -0.8768 4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -1.0104 5.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4722 1.8350 5.0782 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 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 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 38 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 34 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 2 0 0 0 0 13 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 2 1 0 0 0 0 72 66 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 3 94 1 0 0 0 0 6 95 1 1 0 0 0 7 96 1 6 0 0 0 8 97 1 0 0 0 0 8 98 1 0 0 0 0 8 99 1 0 0 0 0 9100 1 0 0 0 0 9101 1 0 0 0 0 9102 1 0 0 0 0 10103 1 0 0 0 0 13104 1 1 0 0 0 14105 1 0 0 0 0 17106 1 0 0 0 0 17107 1 0 0 0 0 18108 1 0 0 0 0 21109 1 6 0 0 0 22110 1 0 0 0 0 22111 1 0 0 0 0 23112 1 0 0 0 0 23113 1 0 0 0 0 24114 1 0 0 0 0 25115 1 0 0 0 0 28116 1 6 0 0 0 29117 1 0 0 0 0 29118 1 0 0 0 0 30119 1 0 0 0 0 31120 1 0 0 0 0 34121 1 1 0 0 0 35122 1 0 0 0 0 38123 1 6 0 0 0 39124 1 0 0 0 0 42125 1 1 0 0 0 43126 1 0 0 0 0 44127 1 1 0 0 0 45128 1 0 0 0 0 45129 1 0 0 0 0 46130 1 0 0 0 0 46131 1 0 0 0 0 47132 1 0 0 0 0 47133 1 0 0 0 0 48134 1 0 0 0 0 48135 1 0 0 0 0 49136 1 0 0 0 0 49137 1 0 0 0 0 50138 1 0 0 0 0 50139 1 0 0 0 0 51140 1 0 0 0 0 51141 1 0 0 0 0 52142 1 0 0 0 0 52143 1 0 0 0 0 53144 1 0 0 0 0 53145 1 0 0 0 0 54146 1 0 0 0 0 54147 1 0 0 0 0 55148 1 0 0 0 0 55149 1 0 0 0 0 56150 1 0 0 0 0 56151 1 0 0 0 0 57152 1 0 0 0 0 57153 1 0 0 0 0 58154 1 0 0 0 0 58155 1 0 0 0 0 59156 1 0 0 0 0 59157 1 0 0 0 0 60158 1 0 0 0 0 60159 1 0 0 0 0 60160 1 0 0 0 0 61161 1 1 0 0 0 62162 1 0 0 0 0 62163 1 0 0 0 0 62164 1 0 0 0 0 63165 1 0 0 0 0 64166 1 6 0 0 0 65167 1 0 0 0 0 67168 1 0 0 0 0 68169 1 0 0 0 0 70170 1 0 0 0 0 71171 1 0 0 0 0 72172 1 0 0 0 0 73173 1 0 0 0 0 73174 1 0 0 0 0 74175 1 0 0 0 0 74176 1 0 0 0 0 78177 1 0 0 0 0 78178 1 0 0 0 0 79179 1 0 0 0 0 79180 1 0 0 0 0 80181 1 0 0 0 0 83182 1 6 0 0 0 84183 1 0 0 0 0 84184 1 0 0 0 0 84185 1 0 0 0 0 85186 1 0 0 0 0 88187 1 0 0 0 0 88188 1 0 0 0 0 89189 1 0 0 0 0 M END 3D MOL for NP0016827 (Ralstonin A)RDKit 3D 189190 0 0 0 0 0 0 0 0999 V2000 6.1891 0.1460 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 0.2117 2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -0.6819 3.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 -0.4079 3.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 -1.0710 5.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 0.6080 3.7685 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6764 -0.0925 4.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6245 -0.6780 5.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 0.9241 4.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 1.0029 2.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 2.2104 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 2.5263 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 3.2943 1.6942 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4157 3.3630 0.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 2.2239 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 1.1943 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 2.0026 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 3.0544 -2.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 4.2119 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 4.2795 -1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 5.3261 -3.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1156 6.4052 -3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 6.0552 -3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 5.1077 -2.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 5.8349 -2.9953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 5.0816 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 3.9890 -4.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 5.4021 -3.3167 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0513 6.3765 -2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 5.9492 -1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4187 4.0993 -2.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 3.2615 -3.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 3.6488 -5.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 1.9556 -3.5970 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0580 0.9473 -4.5499 N 0 0 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2.5263 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 3.2943 1.6942 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4157 3.3630 0.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 2.2239 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 1.1943 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 2.0026 -1.5876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1184 3.0544 -2.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 4.2119 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 4.2795 -1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 5.3261 -3.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1156 6.4052 -3.2039 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5304 6.0552 -3.5037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1009 5.1077 -2.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 5.8349 -2.9953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 5.0816 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 3.9890 -4.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 5.4021 -3.3167 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0513 6.3765 -2.2413 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5295 5.9492 -1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4187 4.0993 -2.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 3.2615 -3.9515 C 0 0 0 0 0 0 0 0 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1.0794 -7.6776 -1.8643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5187 -8.1363 -0.5587 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7952 -7.5233 -0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3319 -8.0256 1.0786 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4660 -7.7601 2.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2751 -6.2555 2.4362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6218 -6.0544 3.6590 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8650 -4.5854 3.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7929 -1.4632 -6.8388 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0256 -0.1241 -7.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1746 -2.3058 -7.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 1.5229 -2.1902 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8010 1.5565 -2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 2.2114 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0178 2.9583 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6215 3.5759 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1294 3.4722 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7270 4.0849 2.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9764 2.7156 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3695 2.0999 0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 4.6318 2.0658 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3265 4.9923 3.5165 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5772 5.4963 3.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 4.7972 4.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 4.5368 4.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 4.3355 6.0626 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1676 3.2067 6.3781 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9528 2.6956 7.7161 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 1.6074 8.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 1.5564 9.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 0.4833 7.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7010 -0.8511 7.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 0.4119 7.3678 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3175 -0.2537 6.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4398 -0.7871 6.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7204 -0.3379 4.9809 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3610 0.9815 4.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 1.1790 3.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 2.2793 2.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 -0.5571 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 0.8394 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -1.7207 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 1.4711 4.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4466 -0.8895 3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -0.6789 5.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 -0.1037 6.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -1.7757 5.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 0.9809 3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 1.8857 4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.7096 4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 0.1153 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 2.9800 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 4.2306 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 1.1191 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 1.5614 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 3.0006 -3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 4.8351 -4.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 6.9184 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 7.2423 -3.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 6.9777 -3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 5.6552 -4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 4.5024 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 6.6978 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 5.7501 -4.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 7.3699 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1536 6.4891 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 6.6413 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 3.8109 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6629 1.9465 -3.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 1.2243 -5.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 -0.8273 -5.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 -3.2675 -4.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7258 -3.9861 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 -5.8128 -4.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -5.7802 -3.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -4.4670 -6.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 -6.0793 -6.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 -3.1183 -5.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -4.7462 -5.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 -3.1399 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -4.7386 -2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 -2.7157 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 -1.9880 -3.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -3.6468 -5.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -2.4943 -4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -4.4764 -4.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 -4.1024 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -6.2989 -4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 -6.5045 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -6.0127 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -5.5690 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 -7.9258 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -8.1754 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -7.9024 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 -9.2318 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 -6.4081 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -7.7719 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -7.5935 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -9.1273 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -8.1398 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -8.2104 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -5.7764 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 -5.8475 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 -6.5425 3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -6.5453 4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -4.3790 4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -4.2144 4.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -3.9782 3.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8074 -1.8896 -6.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 0.3541 -7.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5444 0.5451 -6.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6385 -0.2164 -8.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7998 -2.7043 -8.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5079 0.4200 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 0.7117 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4870 3.1002 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5179 4.1563 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3603 4.0020 3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5825 2.6324 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4826 1.5279 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 5.4663 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 4.6760 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 5.8161 3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 4.1677 4.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 4.0452 6.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 5.1746 6.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 3.6091 6.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 2.3961 5.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 3.1379 8.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 0.6145 6.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -1.0527 8.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0761 -1.6425 7.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 -0.8730 8.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1573 0.8591 8.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4098 -0.8768 4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -1.0104 5.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4722 1.8350 5.0782 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 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 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 38 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 34 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 71 72 2 0 0 0 0 13 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 2 1 0 0 0 0 72 66 1 0 0 0 0 1 92 1 0 0 0 0 1 93 1 0 0 0 0 3 94 1 0 0 0 0 6 95 1 1 0 0 0 7 96 1 6 0 0 0 8 97 1 0 0 0 0 8 98 1 0 0 0 0 8 99 1 0 0 0 0 9100 1 0 0 0 0 9101 1 0 0 0 0 9102 1 0 0 0 0 10103 1 0 0 0 0 13104 1 1 0 0 0 14105 1 0 0 0 0 17106 1 0 0 0 0 17107 1 0 0 0 0 18108 1 0 0 0 0 21109 1 6 0 0 0 22110 1 0 0 0 0 22111 1 0 0 0 0 23112 1 0 0 0 0 23113 1 0 0 0 0 24114 1 0 0 0 0 25115 1 0 0 0 0 28116 1 6 0 0 0 29117 1 0 0 0 0 29118 1 0 0 0 0 30119 1 0 0 0 0 31120 1 0 0 0 0 34121 1 1 0 0 0 35122 1 0 0 0 0 38123 1 6 0 0 0 39124 1 0 0 0 0 42125 1 1 0 0 0 43126 1 0 0 0 0 44127 1 1 0 0 0 45128 1 0 0 0 0 45129 1 0 0 0 0 46130 1 0 0 0 0 46131 1 0 0 0 0 47132 1 0 0 0 0 47133 1 0 0 0 0 48134 1 0 0 0 0 48135 1 0 0 0 0 49136 1 0 0 0 0 49137 1 0 0 0 0 50138 1 0 0 0 0 50139 1 0 0 0 0 51140 1 0 0 0 0 51141 1 0 0 0 0 52142 1 0 0 0 0 52143 1 0 0 0 0 53144 1 0 0 0 0 53145 1 0 0 0 0 54146 1 0 0 0 0 54147 1 0 0 0 0 55148 1 0 0 0 0 55149 1 0 0 0 0 56150 1 0 0 0 0 56151 1 0 0 0 0 57152 1 0 0 0 0 57153 1 0 0 0 0 58154 1 0 0 0 0 58155 1 0 0 0 0 59156 1 0 0 0 0 59157 1 0 0 0 0 60158 1 0 0 0 0 60159 1 0 0 0 0 60160 1 0 0 0 0 61161 1 1 0 0 0 62162 1 0 0 0 0 62163 1 0 0 0 0 62164 1 0 0 0 0 63165 1 0 0 0 0 64166 1 6 0 0 0 65167 1 0 0 0 0 67168 1 0 0 0 0 68169 1 0 0 0 0 70170 1 0 0 0 0 71171 1 0 0 0 0 72172 1 0 0 0 0 73173 1 0 0 0 0 73174 1 0 0 0 0 74175 1 0 0 0 0 74176 1 0 0 0 0 78177 1 0 0 0 0 78178 1 0 0 0 0 79179 1 0 0 0 0 79180 1 0 0 0 0 80181 1 0 0 0 0 83182 1 6 0 0 0 84183 1 0 0 0 0 84184 1 0 0 0 0 84185 1 0 0 0 0 85186 1 0 0 0 0 88187 1 0 0 0 0 88188 1 0 0 0 0 89189 1 0 0 0 0 M END > <DATABASE_ID> NP0016827 > <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])[H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C60H98N12O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(61)51(81)60(90)71-48(37(6)75)58(88)72-49(50(80)38-21-23-39(76)24-22-38)59(89)69-43(33-74)56(86)68-41(26-29-73)54(84)64-32-45(78)67-42-27-30-91-46(79)25-28-62-52(82)35(4)65-44(77)31-63-53(83)36(5)66-57(87)47(34(2)3)70-55(42)85/h21-24,34-35,37,40-43,47-51,73-76,80-81H,5,7-20,25-33,61H2,1-4,6H3,(H,62,82)(H,63,83)(H,64,84)(H,65,77)(H,66,87)(H,67,78)(H,68,86)(H,69,89)(H,70,85)(H,71,90)(H,72,88)/t35-,37+,40-,41-,42+,43-,47-,48-,49-,50-,51-/m0/s1 > <INCHI_KEY> FPTGUQRTQZPCCQ-JFECJPGOSA-N > <FORMULA> C60H98N12O19 > <MOLECULAR_WEIGHT> 1291.509 > <EXACT_MASS> 1290.707118984 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 189 > <JCHEM_AVERAGE_POLARIZABILITY> 134.5955683592701 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 18 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-3-amino-2-hydroxy-N-[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1S)-3-hydroxy-1-[({[(7S,16S,19R)-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-16-(propan-2-yl)-1-oxa-5,8,11,14,17-pentaazacyclohenicosan-19-yl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]octadecanamide > <ALOGPS_LOGP> 1.45 > <JCHEM_LOGP> -4.310990889576229 > <ALOGPS_LOGS> -4.70 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 11.200495468358607 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.540852368830636 > <JCHEM_PKA_STRONGEST_BASIC> 8.69599349384794 > <JCHEM_POLAR_SURFACE_AREA> 493.7999999999999 > <JCHEM_REFRACTIVITY> 326.34010000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 34 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.59e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-3-amino-2-hydroxy-N-[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1S)-3-hydroxy-1-[({[(7S,16S,19R)-16-isopropyl-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-1-oxa-5,8,11,14,17-pentaazacyclohenicosan-19-yl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]octadecanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0016827 (Ralstonin A)RDKit 3D 189190 0 0 0 0 0 0 0 0999 V2000 6.1891 0.1460 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0428 0.2117 2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -0.6819 3.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 -0.4079 3.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 -1.0710 5.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 0.6080 3.7685 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6764 -0.0925 4.0547 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6245 -0.6780 5.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 0.9241 4.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 1.0029 2.3801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 2.2104 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 2.5263 1.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 3.2943 1.6942 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4157 3.3630 0.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 2.2239 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 1.1943 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 2.0026 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 3.0544 -2.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 4.2119 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 4.2795 -1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 5.3261 -3.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1156 6.4052 -3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 6.0552 -3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 5.1077 -2.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 5.8349 -2.9953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 5.0816 -3.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 3.9890 -4.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 5.4021 -3.3167 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0513 6.3765 -2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 5.9492 -1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4187 4.0993 -2.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 3.2615 -3.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9885 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0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 38 61 1 0 61 62 1 0 61 63 1 0 34 64 1 0 64 65 1 0 64 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 69 70 1 0 69 71 1 0 71 72 2 0 13 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 2 0 81 83 1 0 83 84 1 0 83 85 1 0 85 86 1 0 86 87 2 0 86 88 1 0 88 89 1 0 89 90 1 0 90 91 2 0 90 2 1 0 72 66 1 0 1 92 1 0 1 93 1 0 3 94 1 0 6 95 1 1 7 96 1 6 8 97 1 0 8 98 1 0 8 99 1 0 9100 1 0 9101 1 0 9102 1 0 10103 1 0 13104 1 1 14105 1 0 17106 1 0 17107 1 0 18108 1 0 21109 1 6 22110 1 0 22111 1 0 23112 1 0 23113 1 0 24114 1 0 25115 1 0 28116 1 6 29117 1 0 29118 1 0 30119 1 0 31120 1 0 34121 1 1 35122 1 0 38123 1 6 39124 1 0 42125 1 1 43126 1 0 44127 1 1 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 53144 1 0 53145 1 0 54146 1 0 54147 1 0 55148 1 0 55149 1 0 56150 1 0 56151 1 0 57152 1 0 57153 1 0 58154 1 0 58155 1 0 59156 1 0 59157 1 0 60158 1 0 60159 1 0 60160 1 0 61161 1 1 62162 1 0 62163 1 0 62164 1 0 63165 1 0 64166 1 6 65167 1 0 67168 1 0 68169 1 0 70170 1 0 71171 1 0 72172 1 0 73173 1 0 73174 1 0 74175 1 0 74176 1 0 78177 1 0 78178 1 0 79179 1 0 79180 1 0 80181 1 0 83182 1 6 84183 1 0 84184 1 0 84185 1 0 85186 1 0 88187 1 0 88188 1 0 89189 1 0 M END PDB for NP0016827 (Ralstonin A)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 6.189 0.146 1.125 0.00 0.00 C+0 HETATM 2 C UNK 0 6.043 0.212 2.438 0.00 0.00 C+0 HETATM 3 N UNK 0 5.122 -0.682 3.048 0.00 0.00 N+0 HETATM 4 C UNK 0 4.103 -0.408 3.967 0.00 0.00 C+0 HETATM 5 O UNK 0 4.119 -1.071 5.061 0.00 0.00 O+0 HETATM 6 C UNK 0 2.983 0.608 3.769 0.00 0.00 C+0 HETATM 7 C UNK 0 1.676 -0.093 4.055 0.00 0.00 C+0 HETATM 8 C UNK 0 1.625 -0.678 5.450 0.00 0.00 C+0 HETATM 9 C UNK 0 0.562 0.924 4.009 0.00 0.00 C+0 HETATM 10 N UNK 0 2.956 1.003 2.380 0.00 0.00 N+0 HETATM 11 C UNK 0 2.967 2.210 1.730 0.00 0.00 C+0 HETATM 12 O UNK 0 4.001 2.526 1.029 0.00 0.00 O+0 HETATM 13 C UNK 0 1.910 3.294 1.694 0.00 0.00 C+0 HETATM 14 N UNK 0 1.416 3.363 0.282 0.00 0.00 N+0 HETATM 15 C UNK 0 0.815 2.224 -0.291 0.00 0.00 C+0 HETATM 16 O UNK 0 0.784 1.194 0.502 0.00 0.00 O+0 HETATM 17 C UNK 0 0.238 2.003 -1.588 0.00 0.00 C+0 HETATM 18 N UNK 0 0.118 3.054 -2.531 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.661 4.212 -2.285 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.219 4.279 -1.153 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.877 5.326 -3.257 0.00 0.00 C+0 HETATM 22 C UNK 0 0.116 6.405 -3.204 0.00 0.00 C+0 HETATM 23 C UNK 0 1.530 6.055 -3.504 0.00 0.00 C+0 HETATM 24 O UNK 0 2.101 5.108 -2.675 0.00 0.00 O+0 HETATM 25 N UNK 0 -2.257 5.835 -2.995 0.00 0.00 N+0 HETATM 26 C UNK 0 -3.336 5.082 -3.474 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.105 3.989 -4.116 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.787 5.402 -3.317 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.051 6.377 -2.241 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.529 5.949 -1.003 0.00 0.00 O+0 HETATM 31 N UNK 0 -5.419 4.099 -2.990 0.00 0.00 N+0 HETATM 32 C UNK 0 -5.994 3.261 -3.951 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.989 3.649 -5.176 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.582 1.956 -3.597 0.00 0.00 C+0 HETATM 35 N UNK 0 -6.058 0.947 -4.550 0.00 0.00 N+0 HETATM 36 C UNK 0 -6.568 -0.360 -4.617 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.497 -0.806 -3.890 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.947 -1.281 -5.625 0.00 0.00 C+0 HETATM 39 N UNK 0 -5.715 -2.577 -4.970 0.00 0.00 N+0 HETATM 40 C UNK 0 -4.401 -2.864 -4.522 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.530 -1.942 -4.727 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.056 -4.120 -3.869 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.144 -4.966 -3.816 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.912 -4.841 -4.566 0.00 0.00 C+0 HETATM 45 N UNK 0 -3.285 -5.235 -5.904 0.00 0.00 N+0 HETATM 46 C UNK 0 -1.628 -4.080 -4.540 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.140 -3.828 -3.093 0.00 0.00 C+0 HETATM 48 C UNK 0 0.098 -3.001 -3.178 0.00 0.00 C+0 HETATM 49 C UNK 0 1.259 -3.469 -3.911 0.00 0.00 C+0 HETATM 50 C UNK 0 2.204 -4.494 -3.594 0.00 0.00 C+0 HETATM 51 C UNK 0 1.892 -5.868 -3.260 0.00 0.00 C+0 HETATM 52 C UNK 0 1.322 -6.157 -1.921 0.00 0.00 C+0 HETATM 53 C UNK 0 1.079 -7.678 -1.864 0.00 0.00 C+0 HETATM 54 C UNK 0 0.519 -8.136 -0.559 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.795 -7.523 -0.219 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.332 -8.026 1.079 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.466 -7.760 2.266 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.275 -6.255 2.436 0.00 0.00 C+0 HETATM 59 C UNK 0 0.622 -6.054 3.659 0.00 0.00 C+0 HETATM 60 C UNK 0 0.865 -4.585 3.913 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.793 -1.463 -6.839 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.026 -0.124 -7.508 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.175 -2.306 -7.754 0.00 0.00 O+0 HETATM 64 C UNK 0 -6.168 1.523 -2.190 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.801 1.557 -2.050 0.00 0.00 O+0 HETATM 66 C UNK 0 -6.879 2.211 -1.116 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.018 2.958 -1.314 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.621 3.576 -0.218 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.129 3.472 1.054 0.00 0.00 C+0 HETATM 70 O UNK 0 -8.727 4.085 2.147 0.00 0.00 O+0 HETATM 71 C UNK 0 -6.976 2.716 1.253 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.370 2.100 0.182 0.00 0.00 C+0 HETATM 73 C UNK 0 2.404 4.632 2.066 0.00 0.00 C+0 HETATM 74 C UNK 0 2.326 4.992 3.517 0.00 0.00 C+0 HETATM 75 O UNK 0 3.577 5.496 3.938 0.00 0.00 O+0 HETATM 76 C UNK 0 4.521 4.797 4.673 0.00 0.00 C+0 HETATM 77 O UNK 0 5.644 4.537 4.178 0.00 0.00 O+0 HETATM 78 C UNK 0 4.243 4.335 6.063 0.00 0.00 C+0 HETATM 79 C UNK 0 5.168 3.207 6.378 0.00 0.00 C+0 HETATM 80 N UNK 0 4.953 2.696 7.716 0.00 0.00 N+0 HETATM 81 C UNK 0 5.715 1.607 8.210 0.00 0.00 C+0 HETATM 82 O UNK 0 6.007 1.556 9.432 0.00 0.00 O+0 HETATM 83 C UNK 0 6.211 0.483 7.354 0.00 0.00 C+0 HETATM 84 C UNK 0 5.701 -0.851 7.908 0.00 0.00 C+0 HETATM 85 N UNK 0 7.654 0.412 7.368 0.00 0.00 N+0 HETATM 86 C UNK 0 8.318 -0.254 6.319 0.00 0.00 C+0 HETATM 87 O UNK 0 9.440 -0.787 6.528 0.00 0.00 O+0 HETATM 88 C UNK 0 7.720 -0.338 4.981 0.00 0.00 C+0 HETATM 89 N UNK 0 7.361 0.982 4.491 0.00 0.00 N+0 HETATM 90 C UNK 0 6.842 1.179 3.176 0.00 0.00 C+0 HETATM 91 O UNK 0 7.102 2.279 2.625 0.00 0.00 O+0 HETATM 92 H UNK 0 5.642 -0.557 0.485 0.00 0.00 H+0 HETATM 93 H UNK 0 6.902 0.839 0.652 0.00 0.00 H+0 HETATM 94 H UNK 0 5.245 -1.721 2.758 0.00 0.00 H+0 HETATM 95 H UNK 0 3.151 1.471 4.408 0.00 0.00 H+0 HETATM 96 H UNK 0 1.447 -0.890 3.341 0.00 0.00 H+0 HETATM 97 H UNK 0 0.561 -0.679 5.767 0.00 0.00 H+0 HETATM 98 H UNK 0 2.178 -0.104 6.197 0.00 0.00 H+0 HETATM 99 H UNK 0 1.894 -1.776 5.426 0.00 0.00 H+0 HETATM 100 H UNK 0 0.017 0.981 3.071 0.00 0.00 H+0 HETATM 101 H UNK 0 1.013 1.886 4.359 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.226 0.710 4.798 0.00 0.00 H+0 HETATM 103 H UNK 0 2.947 0.115 1.735 0.00 0.00 H+0 HETATM 104 H UNK 0 1.035 2.980 2.249 0.00 0.00 H+0 HETATM 105 H UNK 0 1.520 4.231 -0.233 0.00 0.00 H+0 HETATM 106 H UNK 0 0.740 1.119 -2.131 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.815 1.561 -1.458 0.00 0.00 H+0 HETATM 108 H UNK 0 0.610 3.001 -3.462 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.960 4.835 -4.269 0.00 0.00 H+0 HETATM 110 H UNK 0 0.105 6.918 -2.187 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.164 7.242 -3.919 0.00 0.00 H+0 HETATM 112 H UNK 0 2.196 6.978 -3.471 0.00 0.00 H+0 HETATM 113 H UNK 0 1.628 5.655 -4.541 0.00 0.00 H+0 HETATM 114 H UNK 0 2.721 4.502 -3.180 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.366 6.698 -2.490 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.198 5.750 -4.281 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.621 7.370 -2.502 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.154 6.489 -2.083 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.914 6.641 -0.615 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.403 3.811 -1.986 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.663 1.946 -3.648 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.284 1.224 -5.189 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.960 -0.827 -5.883 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.461 -3.268 -4.831 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.726 -3.986 -2.805 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.974 -5.813 -4.339 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.754 -5.780 -3.984 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.061 -4.467 -6.557 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.720 -6.079 -6.198 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.641 -3.118 -5.063 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.853 -4.746 -5.029 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.919 -3.140 -2.605 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.037 -4.739 -2.559 0.00 0.00 H+0 HETATM 134 H UNK 0 0.406 -2.716 -2.117 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.269 -1.988 -3.575 0.00 0.00 H+0 HETATM 136 H UNK 0 0.876 -3.647 -5.025 0.00 0.00 H+0 HETATM 137 H UNK 0 1.903 -2.494 -4.121 0.00 0.00 H+0 HETATM 138 H UNK 0 3.056 -4.476 -4.408 0.00 0.00 H+0 HETATM 139 H UNK 0 2.876 -4.102 -2.702 0.00 0.00 H+0 HETATM 140 H UNK 0 1.172 -6.299 -4.045 0.00 0.00 H+0 HETATM 141 H UNK 0 2.832 -6.505 -3.367 0.00 0.00 H+0 HETATM 142 H UNK 0 2.229 -6.013 -1.200 0.00 0.00 H+0 HETATM 143 H UNK 0 0.540 -5.569 -1.511 0.00 0.00 H+0 HETATM 144 H UNK 0 0.401 -7.926 -2.683 0.00 0.00 H+0 HETATM 145 H UNK 0 2.080 -8.175 -1.999 0.00 0.00 H+0 HETATM 146 H UNK 0 1.236 -7.902 0.268 0.00 0.00 H+0 HETATM 147 H UNK 0 0.437 -9.232 -0.572 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.744 -6.408 -0.159 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.536 -7.772 -1.016 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.352 -7.593 1.290 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.475 -9.127 1.008 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.930 -8.140 3.211 0.00 0.00 H+0 HETATM 153 H UNK 0 0.525 -8.210 2.118 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.256 -5.776 2.645 0.00 0.00 H+0 HETATM 155 H UNK 0 0.227 -5.848 1.562 0.00 0.00 H+0 HETATM 156 H UNK 0 1.609 -6.543 3.477 0.00 0.00 H+0 HETATM 157 H UNK 0 0.206 -6.545 4.562 0.00 0.00 H+0 HETATM 158 H UNK 0 1.961 -4.379 4.058 0.00 0.00 H+0 HETATM 159 H UNK 0 0.322 -4.214 4.806 0.00 0.00 H+0 HETATM 160 H UNK 0 0.471 -3.978 3.054 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.807 -1.890 -6.587 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.072 0.354 -7.782 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.544 0.545 -6.770 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.638 -0.216 -8.427 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.800 -2.704 -8.401 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.508 0.420 -2.086 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.489 0.712 -1.632 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.487 3.100 -2.278 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.518 4.156 -0.414 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.360 4.002 3.068 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.582 2.632 2.273 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.483 1.528 0.393 0.00 0.00 H+0 HETATM 173 H UNK 0 1.933 5.466 1.481 0.00 0.00 H+0 HETATM 174 H UNK 0 3.484 4.676 1.767 0.00 0.00 H+0 HETATM 175 H UNK 0 1.596 5.816 3.668 0.00 0.00 H+0 HETATM 176 H UNK 0 2.004 4.168 4.187 0.00 0.00 H+0 HETATM 177 H UNK 0 3.173 4.045 6.102 0.00 0.00 H+0 HETATM 178 H UNK 0 4.338 5.175 6.790 0.00 0.00 H+0 HETATM 179 H UNK 0 6.202 3.609 6.343 0.00 0.00 H+0 HETATM 180 H UNK 0 4.986 2.396 5.653 0.00 0.00 H+0 HETATM 181 H UNK 0 4.220 3.138 8.334 0.00 0.00 H+0 HETATM 182 H UNK 0 5.843 0.615 6.319 0.00 0.00 H+0 HETATM 183 H UNK 0 6.224 -1.053 8.872 0.00 0.00 H+0 HETATM 184 H UNK 0 6.076 -1.643 7.218 0.00 0.00 H+0 HETATM 185 H UNK 0 4.620 -0.873 8.048 0.00 0.00 H+0 HETATM 186 H UNK 0 8.157 0.859 8.165 0.00 0.00 H+0 HETATM 187 H UNK 0 8.410 -0.877 4.260 0.00 0.00 H+0 HETATM 188 H UNK 0 6.842 -1.010 5.046 0.00 0.00 H+0 HETATM 189 H UNK 0 7.472 1.835 5.078 0.00 0.00 H+0 CONECT 1 2 92 93 CONECT 2 1 3 90 CONECT 3 2 4 94 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 10 95 CONECT 7 6 8 9 96 CONECT 8 7 97 98 99 CONECT 9 7 100 101 102 CONECT 10 6 11 103 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 73 104 CONECT 14 13 15 105 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 106 107 CONECT 18 17 19 108 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 25 109 CONECT 22 21 23 110 111 CONECT 23 22 24 112 113 CONECT 24 23 114 CONECT 25 21 26 115 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 31 116 CONECT 29 28 30 117 118 CONECT 30 29 119 CONECT 31 28 32 120 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 64 121 CONECT 35 34 36 122 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 61 123 CONECT 39 38 40 124 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 125 CONECT 43 42 126 CONECT 44 42 45 46 127 CONECT 45 44 128 129 CONECT 46 44 47 130 131 CONECT 47 46 48 132 133 CONECT 48 47 49 134 135 CONECT 49 48 50 136 137 CONECT 50 49 51 138 139 CONECT 51 50 52 140 141 CONECT 52 51 53 142 143 CONECT 53 52 54 144 145 CONECT 54 53 55 146 147 CONECT 55 54 56 148 149 CONECT 56 55 57 150 151 CONECT 57 56 58 152 153 CONECT 58 57 59 154 155 CONECT 59 58 60 156 157 CONECT 60 59 158 159 160 CONECT 61 38 62 63 161 CONECT 62 61 162 163 164 CONECT 63 61 165 CONECT 64 34 65 66 166 CONECT 65 64 167 CONECT 66 64 67 72 CONECT 67 66 68 168 CONECT 68 67 69 169 CONECT 69 68 70 71 CONECT 70 69 170 CONECT 71 69 72 171 CONECT 72 71 66 172 CONECT 73 13 74 173 174 CONECT 74 73 75 175 176 CONECT 75 74 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 177 178 CONECT 79 78 80 179 180 CONECT 80 79 81 181 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 85 182 CONECT 84 83 183 184 185 CONECT 85 83 86 186 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 187 188 CONECT 89 88 90 189 CONECT 90 89 91 2 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 3 CONECT 95 6 CONECT 96 7 CONECT 97 8 CONECT 98 8 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 9 CONECT 103 10 CONECT 104 13 CONECT 105 14 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 21 CONECT 110 22 CONECT 111 22 CONECT 112 23 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 28 CONECT 117 29 CONECT 118 29 CONECT 119 30 CONECT 120 31 CONECT 121 34 CONECT 122 35 CONECT 123 38 CONECT 124 39 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 45 CONECT 129 45 CONECT 130 46 CONECT 131 46 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 48 CONECT 136 49 CONECT 137 49 CONECT 138 50 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 52 CONECT 144 53 CONECT 145 53 CONECT 146 54 CONECT 147 54 CONECT 148 55 CONECT 149 55 CONECT 150 56 CONECT 151 56 CONECT 152 57 CONECT 153 57 CONECT 154 58 CONECT 155 58 CONECT 156 59 CONECT 157 59 CONECT 158 60 CONECT 159 60 CONECT 160 60 CONECT 161 61 CONECT 162 62 CONECT 163 62 CONECT 164 62 CONECT 165 63 CONECT 166 64 CONECT 167 65 CONECT 168 67 CONECT 169 68 CONECT 170 70 CONECT 171 71 CONECT 172 72 CONECT 173 73 CONECT 174 73 CONECT 175 74 CONECT 176 74 CONECT 177 78 CONECT 178 78 CONECT 179 79 CONECT 180 79 CONECT 181 80 CONECT 182 83 CONECT 183 84 CONECT 184 84 CONECT 185 84 CONECT 186 85 CONECT 187 88 CONECT 188 88 CONECT 189 89 MASTER 0 0 0 0 0 0 0 0 189 0 380 0 END SMILES for NP0016827 (Ralstonin A)[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])[H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H] INCHI for NP0016827 (Ralstonin A)InChI=1S/C60H98N12O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(61)51(81)60(90)71-48(37(6)75)58(88)72-49(50(80)38-21-23-39(76)24-22-38)59(89)69-43(33-74)56(86)68-41(26-29-73)54(84)64-32-45(78)67-42-27-30-91-46(79)25-28-62-52(82)35(4)65-44(77)31-63-53(83)36(5)66-57(87)47(34(2)3)70-55(42)85/h21-24,34-35,37,40-43,47-51,73-76,80-81H,5,7-20,25-33,61H2,1-4,6H3,(H,62,82)(H,63,83)(H,64,84)(H,65,77)(H,66,87)(H,67,78)(H,68,86)(H,69,89)(H,70,85)(H,71,90)(H,72,88)/t35-,37+,40-,41-,42+,43-,47-,48-,49-,50-,51-/m0/s1 3D Structure for NP0016827 (Ralstonin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C60H98N12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1291.5090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1290.70712 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S)-3-amino-2-hydroxy-N-[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1S)-3-hydroxy-1-[({[(7S,16S,19R)-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-16-(propan-2-yl)-1-oxa-5,8,11,14,17-pentaazacyclohenicosan-19-yl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]octadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S)-3-amino-2-hydroxy-N-[(1S,2R)-2-hydroxy-1-{[(1S,2S)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1S)-3-hydroxy-1-[({[(7S,16S,19R)-16-isopropyl-7-methyl-13-methylidene-2,6,9,12,15,18-hexaoxo-1-oxa-5,8,11,14,17-pentaazacyclohenicosan-19-yl]carbamoyl}methyl)carbamoyl]propyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propyl]octadecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C60H98N12O19/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(61)51(81)60(90)71-48(37(6)75)58(88)72-49(50(80)38-21-23-39(76)24-22-38)59(89)69-43(33-74)56(86)68-41(26-29-73)54(84)64-32-45(78)67-42-27-30-91-46(79)25-28-62-52(82)35(4)65-44(77)31-63-53(83)36(5)66-57(87)47(34(2)3)70-55(42)85/h21-24,34-35,37,40-43,47-51,73-76,80-81H,5,7-20,25-33,61H2,1-4,6H3,(H,62,82)(H,63,83)(H,64,84)(H,65,77)(H,66,87)(H,67,78)(H,68,86)(H,69,89)(H,70,85)(H,71,90)(H,72,88)/t35?,37-,40+,41+,42-,43+,47+,48+,49+,50+,51+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FPTGUQRTQZPCCQ-JFECJPGOSA-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 | NPA023849 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439323 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591072 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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