Showing NP-Card for ritterazine Z (NP0039219)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 21:42:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:12:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0039219 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | ritterazine Z | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | ritterazine Z is found in Ritterella tokioka. It was first documented in 1997 (Fukuzawa, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0039219 (ritterazine Z)Mrv1652306202123423D 144156 0 0 0 0 999 V2000 3.9112 -7.1306 -7.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 -6.8585 -5.9410 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7620 -5.4180 -5.7905 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7273 -4.8942 -6.8020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9727 -5.9369 -7.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -4.0039 -5.9806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6931 -4.7628 -4.6508 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0268 -4.0220 -3.4985 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4265 -3.5585 -3.9334 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1718 -2.8281 -2.8239 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3515 -1.6424 -2.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1583 -0.8407 -1.2729 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3562 0.2381 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 1.1788 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 2.1295 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 2.1459 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 1.1989 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 0.2414 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 -0.7769 -1.4097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0469 -2.0767 -1.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0709 -2.9473 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -2.8524 -2.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1849 -3.3682 -2.4895 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8983 -4.0356 -3.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 -3.7234 -3.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -5.1675 -4.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2831 -6.4173 -3.4899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6988 -7.5353 -4.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -7.9563 -5.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2077 -9.0726 -5.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -10.3173 -5.3143 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3201 -10.9851 -6.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -11.1967 -4.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -9.9635 -5.6426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3267 -10.9603 -6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -8.5552 -6.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4315 -8.5989 -7.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 3.1725 1.4248 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0386 4.3964 1.8442 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8620 5.3513 2.7274 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0650 6.6072 3.1017 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2605 6.2356 3.7725 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0691 5.3095 2.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4246 5.2040 3.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5839 6.6046 4.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 7.0657 4.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 7.3697 4.1386 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3178 8.5448 3.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0233 9.6630 3.9288 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4230 10.9312 3.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 11.2733 4.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3260 12.7688 4.7766 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2470 12.9058 3.7249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5785 11.6353 3.9257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0771 11.0599 2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 11.8640 4.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 10.6675 4.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 10.6553 5.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3677 11.5377 6.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 9.3657 5.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0124 8.0645 5.4995 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3936 7.2356 6.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 8.3199 5.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 3.9900 2.4949 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1283 3.0918 3.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 3.1960 1.4347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2760 -8.1591 -7.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 -6.9418 -8.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -6.4719 -7.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -6.8854 -5.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6353 -4.7660 -5.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 -4.3316 -7.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -5.5099 -7.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -3.0149 -5.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -3.8849 -6.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 -5.6704 -4.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -4.7629 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -2.8823 -4.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -4.4215 -4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 -2.4714 -3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -3.5250 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -0.9715 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.5033 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 -0.3809 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -1.0216 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -0.2787 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -3.1702 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -2.4466 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -3.9015 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -2.1343 -3.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -4.0971 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -2.5408 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -6.6422 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 -6.2804 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -10.3872 -7.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -11.9839 -6.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -11.0828 -6.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -12.1614 -4.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -11.3808 -3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -10.6984 -3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -9.8752 -4.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -11.9406 -6.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 -10.6205 -6.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -11.0922 -7.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -8.0237 -6.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -7.6711 -7.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 3.4999 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 2.6890 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 4.9499 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 5.6557 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 4.8412 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 7.2337 3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 7.1817 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 5.6924 4.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 5.8518 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 4.9675 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 4.5113 4.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 8.3053 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 8.8787 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 9.7212 3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 13.0901 5.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 13.3677 4.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 12.9209 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 13.8274 3.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 10.1173 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 10.8245 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 11.7574 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 12.2198 5.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 10.9263 5.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 12.5938 4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 10.4502 6.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 11.8064 5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 12.4626 6.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 11.0172 7.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 9.1664 5.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 6.3043 6.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 6.9851 6.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 7.7868 7.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 9.0693 5.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 2.7997 4.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 2.1576 3.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 3.5832 4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 3.8814 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 2.7399 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 0 0 0 15 16 1 0 0 0 0 20 21 1 1 0 0 0 31 34 1 0 0 0 0 11 82 1 6 0 0 0 34 36 1 0 0 0 0 22 90 1 6 0 0 0 43 42 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 15 66 1 0 0 0 0 16 38 1 0 0 0 0 42 47 1 0 0 0 0 47 45 1 1 0 0 0 45 44 1 0 0 0 0 44 43 1 0 0 0 0 60 49 1 0 0 0 0 38 39 1 0 0 0 0 64 66 1 0 0 0 0 64 39 1 0 0 0 0 54 57 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 6 0 0 0 51 58 1 0 0 0 0 58 60 1 0 0 0 0 57 51 1 0 0 0 0 45 46 2 0 0 0 0 47 48 1 0 0 0 0 61 63 1 1 0 0 0 36 29 1 0 0 0 0 42114 1 1 0 0 0 64 43 1 0 0 0 0 54 55 1 6 0 0 0 39 40 1 0 0 0 0 54 56 1 0 0 0 0 40 41 1 0 0 0 0 58 59 1 0 0 0 0 41 42 1 0 0 0 0 49120 1 6 0 0 0 51 52 1 0 0 0 0 60135 1 1 0 0 0 64 65 1 1 0 0 0 61 62 1 0 0 0 0 29 30 1 1 0 0 0 8 77 1 1 0 0 0 22 8 1 0 0 0 0 39109 1 6 0 0 0 48 49 1 0 0 0 0 43115 1 6 0 0 0 18 13 2 0 0 0 0 22 23 1 0 0 0 0 8 7 1 0 0 0 0 26 24 1 1 0 0 0 24 23 1 0 0 0 0 26 7 1 0 0 0 0 60 61 1 0 0 0 0 61 47 1 0 0 0 0 7 6 1 0 0 0 0 6 4 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 13 12 1 0 0 0 0 4 5 1 0 0 0 0 12 11 1 0 0 0 0 3 71 1 1 0 0 0 20 19 1 0 0 0 0 26 27 1 0 0 0 0 20 11 1 0 0 0 0 24 25 2 0 0 0 0 17 16 2 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 3 2 1 0 0 0 0 2 29 1 0 0 0 0 29 28 1 0 0 0 0 15 14 2 0 0 0 0 2 1 1 0 0 0 0 14 13 1 0 0 0 0 31 32 1 6 0 0 0 20 22 1 0 0 0 0 31 33 1 0 0 0 0 11 10 1 0 0 0 0 34 35 1 0 0 0 0 10 9 1 0 0 0 0 36 37 1 0 0 0 0 34101 1 1 0 0 0 36105 1 6 0 0 0 52121 1 0 0 0 0 52122 1 0 0 0 0 53123 1 0 0 0 0 53124 1 0 0 0 0 48118 1 0 0 0 0 48119 1 0 0 0 0 38107 1 0 0 0 0 38108 1 0 0 0 0 66143 1 0 0 0 0 66144 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 65140 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 19 85 1 0 0 0 0 19 86 1 0 0 0 0 10 80 1 0 0 0 0 10 81 1 0 0 0 0 9 78 1 0 0 0 0 9 79 1 0 0 0 0 21 87 1 0 0 0 0 21 88 1 0 0 0 0 21 89 1 0 0 0 0 44116 1 0 0 0 0 44117 1 0 0 0 0 58131 1 1 0 0 0 63139 1 0 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 55127 1 0 0 0 0 56128 1 0 0 0 0 56129 1 0 0 0 0 56130 1 0 0 0 0 59132 1 0 0 0 0 59133 1 0 0 0 0 59134 1 0 0 0 0 62136 1 0 0 0 0 62137 1 0 0 0 0 62138 1 0 0 0 0 23 91 1 0 0 0 0 23 92 1 0 0 0 0 7 76 1 6 0 0 0 6 74 1 0 0 0 0 6 75 1 0 0 0 0 4 72 1 6 0 0 0 5 73 1 0 0 0 0 27 93 1 0 0 0 0 27 94 1 0 0 0 0 2 70 1 1 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 32 95 1 0 0 0 0 32 96 1 0 0 0 0 32 97 1 0 0 0 0 33 98 1 0 0 0 0 33 99 1 0 0 0 0 33100 1 0 0 0 0 35102 1 0 0 0 0 35103 1 0 0 0 0 35104 1 0 0 0 0 37106 1 0 0 0 0 M END 3D MOL for NP0039219 (ritterazine Z)RDKit 3D 144156 0 0 0 0 0 0 0 0999 V2000 3.9112 -7.1306 -7.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 -6.8585 -5.9410 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7620 -5.4180 -5.7905 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7273 -4.8942 -6.8020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9727 -5.9369 -7.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -4.0039 -5.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -4.7628 -4.6508 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0268 -4.0220 -3.4985 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4265 -3.5585 -3.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -2.8281 -2.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -1.6424 -2.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1583 -0.8407 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 0.2381 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 1.1788 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 2.1295 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 2.1459 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 1.1989 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 0.2414 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 -0.7769 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -2.0767 -1.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0709 -2.9473 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -2.8524 -2.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1849 -3.3682 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -4.0356 -3.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 -3.7234 -3.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -5.1675 -4.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2831 -6.4173 -3.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -7.5353 -4.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -7.9563 -5.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2077 -9.0726 -5.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -10.3173 -5.3143 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3201 -10.9851 -6.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -11.1967 -4.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -9.9635 -5.6426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3267 -10.9603 -6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -8.5552 -6.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4315 -8.5989 -7.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 3.1725 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 4.3964 1.8442 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8620 5.3513 2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 6.6072 3.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 6.2356 3.7725 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0691 5.3095 2.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4246 5.2040 3.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 6.6046 4.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 7.0657 4.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 7.3697 4.1386 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3178 8.5448 3.1556 C 0 0 0 0 0 0 0 0 0 0 0 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62 1 0 0 0 0 29 30 1 1 0 0 0 8 77 1 1 0 0 0 22 8 1 0 0 0 0 39109 1 6 0 0 0 48 49 1 0 0 0 0 43115 1 6 0 0 0 18 13 2 0 0 0 0 22 23 1 0 0 0 0 8 7 1 0 0 0 0 26 24 1 1 0 0 0 24 23 1 0 0 0 0 26 7 1 0 0 0 0 60 61 1 0 0 0 0 61 47 1 0 0 0 0 7 6 1 0 0 0 0 6 4 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 0 0 0 0 13 12 1 0 0 0 0 4 5 1 0 0 0 0 12 11 1 0 0 0 0 3 71 1 1 0 0 0 20 19 1 0 0 0 0 26 27 1 0 0 0 0 20 11 1 0 0 0 0 24 25 2 0 0 0 0 17 16 2 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 3 2 1 0 0 0 0 2 29 1 0 0 0 0 29 28 1 0 0 0 0 15 14 2 0 0 0 0 2 1 1 0 0 0 0 14 13 1 0 0 0 0 31 32 1 6 0 0 0 20 22 1 0 0 0 0 31 33 1 0 0 0 0 11 10 1 0 0 0 0 34 35 1 0 0 0 0 10 9 1 0 0 0 0 36 37 1 0 0 0 0 34101 1 1 0 0 0 36105 1 6 0 0 0 52121 1 0 0 0 0 52122 1 0 0 0 0 53123 1 0 0 0 0 53124 1 0 0 0 0 48118 1 0 0 0 0 48119 1 0 0 0 0 38107 1 0 0 0 0 38108 1 0 0 0 0 66143 1 0 0 0 0 66144 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 65140 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 19 85 1 0 0 0 0 19 86 1 0 0 0 0 10 80 1 0 0 0 0 10 81 1 0 0 0 0 9 78 1 0 0 0 0 9 79 1 0 0 0 0 21 87 1 0 0 0 0 21 88 1 0 0 0 0 21 89 1 0 0 0 0 44116 1 0 0 0 0 44117 1 0 0 0 0 58131 1 1 0 0 0 63139 1 0 0 0 0 55125 1 0 0 0 0 55126 1 0 0 0 0 55127 1 0 0 0 0 56128 1 0 0 0 0 56129 1 0 0 0 0 56130 1 0 0 0 0 59132 1 0 0 0 0 59133 1 0 0 0 0 59134 1 0 0 0 0 62136 1 0 0 0 0 62137 1 0 0 0 0 62138 1 0 0 0 0 23 91 1 0 0 0 0 23 92 1 0 0 0 0 7 76 1 6 0 0 0 6 74 1 0 0 0 0 6 75 1 0 0 0 0 4 72 1 6 0 0 0 5 73 1 0 0 0 0 27 93 1 0 0 0 0 27 94 1 0 0 0 0 2 70 1 1 0 0 0 1 67 1 0 0 0 0 1 68 1 0 0 0 0 1 69 1 0 0 0 0 32 95 1 0 0 0 0 32 96 1 0 0 0 0 32 97 1 0 0 0 0 33 98 1 0 0 0 0 33 99 1 0 0 0 0 33100 1 0 0 0 0 35102 1 0 0 0 0 35103 1 0 0 0 0 35104 1 0 0 0 0 37106 1 0 0 0 0 M END > <DATABASE_ID> NP0039219 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C5=C(N=C6C(=N5)C([H])([H])[C@]5(C([H])([H])[H])[C@@]7([H])C([H])([H])C(=O)[C@]8(C([H])([H])[C@]9([H])O[C@]%10(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C%10([H])[H])[C@@]([H])(C([H])([H])[H])[C@]9([H])[C@@]8(O[H])C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]5([H])C6([H])[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=O)[C@@]22C([H])([H])O[C@]3(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C55H78N2O9/c1-26-45-41(64-54(26)16-15-47(4,5)65-54)24-53(51(45,10)62)32-14-12-30-18-37-39(23-50(30,9)35(32)21-43(53)60)57-36-17-29-11-13-31-33(49(29,8)22-38(36)56-37)20-42(59)52-25-63-55(46(61)28(3)48(6,7)66-55)27(2)44(52)40(58)19-34(31)52/h26-35,40-41,44-46,58,61-62H,11-25H2,1-10H3/t26-,27-,28+,29-,30-,31+,32+,33-,34+,35-,40-,41-,44-,45-,46-,49-,50-,51-,52+,53-,54+,55-/m0/s1 > <INCHI_KEY> CULLFKXNGJJLJG-BLYVHSQISA-N > <FORMULA> C55H78N2O9 > <MOLECULAR_WEIGHT> 911.234 > <EXACT_MASS> 910.5707321 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 144 > <JCHEM_AVERAGE_POLARIZABILITY> 107.22474750682046 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3'S,3''S,3'''S,3'aS,4'S,4''S,4'''R,5'R,6'aS,7''S,10''S,11''S,12''R,13''S,15''R,16''R,19''S,25''S,26''S,30''R,33''S)-3''',4',13''-trihydroxy-3',3'',4',4''',5,5,5''',5''',11'',25''-decamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',29''-[9]oxa-[22,36]diazanonacyclo[19.15.0.0^{3,19}.0^{4,16}.0^{7,12}.0^{7,15}.0^{23,35}.0^{25,33}.0^{26,30}]hexatriacontane-10'',2'''-oxolane]-1''(21''),22'',35''-triene-6'',28''-dione > <ALOGPS_LOGP> 5.71 > <JCHEM_LOGP> 5.566969333666663 > <ALOGPS_LOGS> -5.87 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.04862926464143 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.923894658532067 > <JCHEM_PKA_STRONGEST_BASIC> 1.5235443364152266 > <JCHEM_POLAR_SURFACE_AREA> 157.52999999999997 > <JCHEM_REFRACTIVITY> 245.55430000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.23e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3'S,3''S,3'''S,3'aS,4'S,4''S,4'''R,5'R,6'aS,7''S,10''S,11''S,12''R,13''S,15''R,16''R,19''S,25''S,26''S,30''R,33''S)-3''',4',13''-trihydroxy-3',3'',4',4''',5,5,5''',5''',11'',25''-decamethyl-3',3'a,6',6'a-tetrahydrotrispiro[oxolane-2,2'-cyclopenta[b]furan-5',29''-[9]oxa-[22,36]diazanonacyclo[19.15.0.0^{3,19}.0^{4,16}.0^{7,12}.0^{7,15}.0^{23,35}.0^{25,33}.0^{26,30}]hexatriacontane-10'',2'''-oxolane]-1''(21''),22'',35''-triene-6'',28''-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0039219 (ritterazine Z)RDKit 3D 144156 0 0 0 0 0 0 0 0999 V2000 3.9112 -7.1306 -7.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 -6.8585 -5.9410 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7620 -5.4180 -5.7905 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7273 -4.8942 -6.8020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9727 -5.9369 -7.4029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -4.0039 -5.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -4.7628 -4.6508 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0268 -4.0220 -3.4985 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4265 -3.5585 -3.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 -2.8281 -2.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -1.6424 -2.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1583 -0.8407 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 0.2381 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 1.1788 0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 2.1295 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 2.1459 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 1.1989 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 0.2414 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 -0.7769 -1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -2.0767 -1.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0709 -2.9473 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 -2.8524 -2.9162 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1849 -3.3682 -2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -4.0356 -3.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 -3.7234 -3.9107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -5.1675 -4.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2831 -6.4173 -3.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -7.5353 -4.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 -7.9563 -5.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2077 -9.0726 -5.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -10.3173 -5.3143 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3201 -10.9851 -6.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -11.1967 -4.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -9.9635 -5.6426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3267 -10.9603 -6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -8.5552 -6.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4315 -8.5989 -7.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 3.1725 1.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 4.3964 1.8442 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8620 5.3513 2.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 6.6072 3.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 6.2356 3.7725 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0691 5.3095 2.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4246 5.2040 3.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 6.6046 4.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 7.0657 4.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 7.3697 4.1386 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3178 8.5448 3.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 9.6630 3.9288 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4230 10.9312 3.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 11.2733 4.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3260 12.7688 4.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 12.9058 3.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 11.6353 3.9257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0771 11.0599 2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 11.8640 4.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 10.6675 4.5463 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 10.6553 5.9888 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3677 11.5377 6.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 9.3657 5.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0124 8.0645 5.4995 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3936 7.2356 6.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 8.3199 5.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 3.9900 2.4949 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1283 3.0918 3.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 3.1960 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -8.1591 -7.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 -6.9418 -8.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 -6.4719 -7.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -6.8854 -5.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6353 -4.7660 -5.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 -4.3316 -7.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -5.5099 -7.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -3.0149 -5.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -3.8849 -6.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 -5.6704 -4.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -4.7629 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 -2.8823 -4.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -4.4215 -4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 -2.4714 -3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 -3.5250 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -0.9715 -3.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -1.5033 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 -0.3809 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -1.0216 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -0.2787 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -3.1702 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -2.4466 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -3.9015 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -2.1343 -3.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -4.0971 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -2.5408 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -6.6422 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 -6.2804 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 -10.3872 -7.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -11.9839 -6.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -11.0828 -6.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -12.1614 -4.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -11.3808 -3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -10.6984 -3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -9.8752 -4.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -11.9406 -6.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 -10.6205 -6.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -11.0922 -7.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2564 -8.0237 -6.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 -7.6711 -7.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 3.4999 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 2.6890 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 4.9499 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 5.6557 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 4.8412 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 7.2337 3.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 7.1817 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 5.6924 4.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 5.8518 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 4.9675 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4345 4.5113 4.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 8.3053 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 8.8787 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 9.7212 3.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 13.0901 5.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 13.3677 4.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 12.9209 2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 13.8274 3.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 10.1173 2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 10.8245 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 11.7574 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 12.2198 5.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 10.9263 5.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 12.5938 4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 10.4502 6.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 11.8064 5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 12.4626 6.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 11.0172 7.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 9.1664 5.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 6.3043 6.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 6.9851 6.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 7.7868 7.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 9.0693 5.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 2.7997 4.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 2.1576 3.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 3.5832 4.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 3.8814 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 2.7399 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 15 16 1 0 20 21 1 1 31 34 1 0 11 82 1 6 34 36 1 0 22 90 1 6 43 42 1 0 52 53 1 0 53 54 1 0 15 66 1 0 16 38 1 0 42 47 1 0 47 45 1 1 45 44 1 0 44 43 1 0 60 49 1 0 38 39 1 0 64 66 1 0 64 39 1 0 54 57 1 0 49 50 1 0 51 50 1 6 51 58 1 0 58 60 1 0 57 51 1 0 45 46 2 0 47 48 1 0 61 63 1 1 36 29 1 0 42114 1 1 64 43 1 0 54 55 1 6 39 40 1 0 54 56 1 0 40 41 1 0 58 59 1 0 41 42 1 0 49120 1 6 51 52 1 0 60135 1 1 64 65 1 1 61 62 1 0 29 30 1 1 8 77 1 1 22 8 1 0 39109 1 6 48 49 1 0 43115 1 6 18 13 2 0 22 23 1 0 8 7 1 0 26 24 1 1 24 23 1 0 26 7 1 0 60 61 1 0 61 47 1 0 7 6 1 0 6 4 1 0 3 26 1 0 3 4 1 0 18 17 1 0 18 19 1 0 13 12 1 0 4 5 1 0 12 11 1 0 3 71 1 1 20 19 1 0 26 27 1 0 20 11 1 0 24 25 2 0 17 16 2 0 27 28 1 0 30 31 1 0 3 2 1 0 2 29 1 0 29 28 1 0 15 14 2 0 2 1 1 0 14 13 1 0 31 32 1 6 20 22 1 0 31 33 1 0 11 10 1 0 34 35 1 0 10 9 1 0 36 37 1 0 34101 1 1 36105 1 6 52121 1 0 52122 1 0 53123 1 0 53124 1 0 48118 1 0 48119 1 0 38107 1 0 38108 1 0 66143 1 0 66144 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 65140 1 0 65141 1 0 65142 1 0 12 83 1 0 12 84 1 0 19 85 1 0 19 86 1 0 10 80 1 0 10 81 1 0 9 78 1 0 9 79 1 0 21 87 1 0 21 88 1 0 21 89 1 0 44116 1 0 44117 1 0 58131 1 1 63139 1 0 55125 1 0 55126 1 0 55127 1 0 56128 1 0 56129 1 0 56130 1 0 59132 1 0 59133 1 0 59134 1 0 62136 1 0 62137 1 0 62138 1 0 23 91 1 0 23 92 1 0 7 76 1 6 6 74 1 0 6 75 1 0 4 72 1 6 5 73 1 0 27 93 1 0 27 94 1 0 2 70 1 1 1 67 1 0 1 68 1 0 1 69 1 0 32 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 33100 1 0 35102 1 0 35103 1 0 35104 1 0 37106 1 0 M END PDB for NP0039219 (ritterazine Z)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 3.911 -7.131 -7.313 0.00 0.00 C+0 HETATM 2 C UNK 0 3.287 -6.859 -5.941 0.00 0.00 C+0 HETATM 3 C UNK 0 2.762 -5.418 -5.790 0.00 0.00 C+0 HETATM 4 C UNK 0 1.727 -4.894 -6.802 0.00 0.00 C+0 HETATM 5 O UNK 0 0.973 -5.937 -7.403 0.00 0.00 O+0 HETATM 6 C UNK 0 0.800 -4.004 -5.981 0.00 0.00 C+0 HETATM 7 C UNK 0 0.693 -4.763 -4.651 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.027 -4.022 -3.498 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.427 -3.559 -3.933 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.172 -2.828 -2.824 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.351 -1.642 -2.306 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.158 -0.841 -1.273 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.356 0.238 -0.603 0.00 0.00 C+0 HETATM 14 N UNK 0 -2.058 1.179 0.076 0.00 0.00 N+0 HETATM 15 C UNK 0 -1.339 2.130 0.723 0.00 0.00 C+0 HETATM 16 C UNK 0 0.056 2.146 0.680 0.00 0.00 C+0 HETATM 17 N UNK 0 0.757 1.199 0.008 0.00 0.00 N+0 HETATM 18 C UNK 0 0.037 0.241 -0.629 0.00 0.00 C+0 HETATM 19 C UNK 0 0.825 -0.777 -1.410 0.00 0.00 C+0 HETATM 20 C UNK 0 0.047 -2.077 -1.769 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.071 -2.947 -0.490 0.00 0.00 C+0 HETATM 22 C UNK 0 0.805 -2.852 -2.916 0.00 0.00 C+0 HETATM 23 C UNK 0 2.185 -3.368 -2.490 0.00 0.00 C+0 HETATM 24 C UNK 0 2.898 -4.036 -3.643 0.00 0.00 C+0 HETATM 25 O UNK 0 4.059 -3.723 -3.911 0.00 0.00 O+0 HETATM 26 C UNK 0 2.162 -5.168 -4.368 0.00 0.00 C+0 HETATM 27 C UNK 0 2.283 -6.417 -3.490 0.00 0.00 C+0 HETATM 28 O UNK 0 1.699 -7.535 -4.137 0.00 0.00 O+0 HETATM 29 C UNK 0 2.348 -7.956 -5.358 0.00 0.00 C+0 HETATM 30 O UNK 0 3.208 -9.073 -5.017 0.00 0.00 O+0 HETATM 31 C UNK 0 2.543 -10.317 -5.314 0.00 0.00 C+0 HETATM 32 C UNK 0 3.320 -10.985 -6.454 0.00 0.00 C+0 HETATM 33 C UNK 0 2.635 -11.197 -4.064 0.00 0.00 C+0 HETATM 34 C UNK 0 1.085 -9.963 -5.643 0.00 0.00 C+0 HETATM 35 C UNK 0 0.327 -10.960 -6.509 0.00 0.00 C+0 HETATM 36 C UNK 0 1.202 -8.555 -6.216 0.00 0.00 C+0 HETATM 37 O UNK 0 1.432 -8.599 -7.617 0.00 0.00 O+0 HETATM 38 C UNK 0 0.865 3.172 1.425 0.00 0.00 C+0 HETATM 39 C UNK 0 0.039 4.396 1.844 0.00 0.00 C+0 HETATM 40 C UNK 0 0.862 5.351 2.727 0.00 0.00 C+0 HETATM 41 C UNK 0 0.065 6.607 3.102 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.260 6.236 3.773 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.069 5.309 2.842 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.425 5.204 3.534 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.584 6.605 4.075 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.666 7.066 4.418 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.256 7.370 4.139 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.318 8.545 3.156 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.023 9.663 3.929 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.423 10.931 3.650 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.582 11.273 4.759 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.326 12.769 4.777 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.247 12.906 3.725 0.00 0.00 C+0 HETATM 54 C UNK 0 0.579 11.635 3.926 0.00 0.00 C+0 HETATM 55 C UNK 0 1.077 11.060 2.603 0.00 0.00 C+0 HETATM 56 C UNK 0 1.752 11.864 4.880 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.293 10.668 4.546 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.253 10.655 5.989 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.368 11.538 6.561 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.853 9.366 5.424 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.012 8.065 5.500 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.394 7.236 6.730 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.615 8.320 5.661 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.322 3.990 2.495 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.128 3.092 3.743 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.130 3.196 1.435 0.00 0.00 C+0 HETATM 67 H UNK 0 4.276 -8.159 -7.385 0.00 0.00 H+0 HETATM 68 H UNK 0 3.232 -6.942 -8.145 0.00 0.00 H+0 HETATM 69 H UNK 0 4.775 -6.472 -7.464 0.00 0.00 H+0 HETATM 70 H UNK 0 4.170 -6.885 -5.280 0.00 0.00 H+0 HETATM 71 H UNK 0 3.635 -4.766 -5.928 0.00 0.00 H+0 HETATM 72 H UNK 0 2.210 -4.332 -7.608 0.00 0.00 H+0 HETATM 73 H UNK 0 0.321 -5.510 -7.991 0.00 0.00 H+0 HETATM 74 H UNK 0 1.249 -3.015 -5.841 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.176 -3.885 -6.460 0.00 0.00 H+0 HETATM 76 H UNK 0 0.104 -5.670 -4.850 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.168 -4.763 -2.700 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.353 -2.882 -4.793 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.020 -4.422 -4.259 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.131 -2.471 -3.218 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.410 -3.525 -2.012 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.178 -0.972 -3.162 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.559 -1.503 -0.497 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.021 -0.381 -1.771 0.00 0.00 H+0 HETATM 85 H UNK 0 1.731 -1.022 -0.842 0.00 0.00 H+0 HETATM 86 H UNK 0 1.153 -0.279 -2.332 0.00 0.00 H+0 HETATM 87 H UNK 0 0.914 -3.170 -0.067 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.632 -2.447 0.305 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.569 -3.902 -0.682 0.00 0.00 H+0 HETATM 90 H UNK 0 0.965 -2.134 -3.734 0.00 0.00 H+0 HETATM 91 H UNK 0 2.123 -4.097 -1.676 0.00 0.00 H+0 HETATM 92 H UNK 0 2.815 -2.541 -2.146 0.00 0.00 H+0 HETATM 93 H UNK 0 3.321 -6.642 -3.215 0.00 0.00 H+0 HETATM 94 H UNK 0 1.745 -6.280 -2.546 0.00 0.00 H+0 HETATM 95 H UNK 0 3.292 -10.387 -7.369 0.00 0.00 H+0 HETATM 96 H UNK 0 2.934 -11.984 -6.681 0.00 0.00 H+0 HETATM 97 H UNK 0 4.380 -11.083 -6.191 0.00 0.00 H+0 HETATM 98 H UNK 0 2.139 -12.161 -4.211 0.00 0.00 H+0 HETATM 99 H UNK 0 3.681 -11.381 -3.793 0.00 0.00 H+0 HETATM 100 H UNK 0 2.181 -10.698 -3.200 0.00 0.00 H+0 HETATM 101 H UNK 0 0.532 -9.875 -4.695 0.00 0.00 H+0 HETATM 102 H UNK 0 0.285 -11.941 -6.024 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.703 -10.620 -6.665 0.00 0.00 H+0 HETATM 104 H UNK 0 0.782 -11.092 -7.495 0.00 0.00 H+0 HETATM 105 H UNK 0 0.256 -8.024 -6.057 0.00 0.00 H+0 HETATM 106 H UNK 0 1.301 -7.671 -7.906 0.00 0.00 H+0 HETATM 107 H UNK 0 1.695 3.500 0.787 0.00 0.00 H+0 HETATM 108 H UNK 0 1.311 2.689 2.302 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.195 4.950 0.920 0.00 0.00 H+0 HETATM 110 H UNK 0 1.770 5.656 2.193 0.00 0.00 H+0 HETATM 111 H UNK 0 1.194 4.841 3.639 0.00 0.00 H+0 HETATM 112 H UNK 0 0.674 7.234 3.761 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.112 7.182 2.185 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.023 5.692 4.696 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.233 5.852 1.896 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.225 4.968 2.828 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.434 4.511 4.378 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.874 8.305 2.242 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.324 8.879 2.844 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.081 9.721 3.651 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.930 13.090 5.747 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.208 13.368 4.532 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.711 12.921 2.731 0.00 0.00 H+0 HETATM 124 H UNK 0 0.334 13.827 3.828 0.00 0.00 H+0 HETATM 125 H UNK 0 1.612 10.117 2.765 0.00 0.00 H+0 HETATM 126 H UNK 0 0.238 10.825 1.938 0.00 0.00 H+0 HETATM 127 H UNK 0 1.745 11.757 2.087 0.00 0.00 H+0 HETATM 128 H UNK 0 1.405 12.220 5.857 0.00 0.00 H+0 HETATM 129 H UNK 0 2.287 10.926 5.069 0.00 0.00 H+0 HETATM 130 H UNK 0 2.461 12.594 4.477 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.533 10.450 6.789 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.107 11.806 5.798 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.960 12.463 6.981 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.892 11.017 7.370 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.844 9.166 5.853 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.819 6.304 6.776 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.458 6.985 6.762 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.155 7.787 7.648 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.352 9.069 5.085 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.090 2.800 4.177 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.610 2.158 3.505 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.547 3.583 4.527 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.498 3.881 0.660 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.014 2.740 1.898 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 3 29 1 70 CONECT 3 26 4 71 2 CONECT 4 6 3 5 72 CONECT 5 4 73 CONECT 6 7 4 74 75 CONECT 7 8 26 6 76 CONECT 8 9 77 22 7 CONECT 9 8 10 78 79 CONECT 10 11 9 80 81 CONECT 11 82 12 20 10 CONECT 12 13 11 83 84 CONECT 13 18 12 14 CONECT 14 15 13 CONECT 15 16 66 14 CONECT 16 15 38 17 CONECT 17 18 16 CONECT 18 13 17 19 CONECT 19 18 20 85 86 CONECT 20 21 19 11 22 CONECT 21 20 87 88 89 CONECT 22 90 8 23 20 CONECT 23 22 24 91 92 CONECT 24 26 23 25 CONECT 25 24 CONECT 26 24 7 3 27 CONECT 27 26 28 93 94 CONECT 28 27 29 CONECT 29 36 30 2 28 CONECT 30 29 31 CONECT 31 34 30 32 33 CONECT 32 31 95 96 97 CONECT 33 31 98 99 100 CONECT 34 31 36 35 101 CONECT 35 34 102 103 104 CONECT 36 34 29 37 105 CONECT 37 36 106 CONECT 38 16 39 107 108 CONECT 39 38 64 40 109 CONECT 40 39 41 110 111 CONECT 41 40 42 112 113 CONECT 42 43 47 114 41 CONECT 43 42 44 64 115 CONECT 44 45 43 116 117 CONECT 45 47 44 46 CONECT 46 45 CONECT 47 42 45 48 61 CONECT 48 47 49 118 119 CONECT 49 60 50 120 48 CONECT 50 49 51 CONECT 51 50 58 57 52 CONECT 52 53 51 121 122 CONECT 53 52 54 123 124 CONECT 54 53 57 55 56 CONECT 55 54 125 126 127 CONECT 56 54 128 129 130 CONECT 57 54 51 CONECT 58 51 60 59 131 CONECT 59 58 132 133 134 CONECT 60 49 58 135 61 CONECT 61 63 62 60 47 CONECT 62 61 136 137 138 CONECT 63 61 139 CONECT 64 66 39 43 65 CONECT 65 64 140 141 142 CONECT 66 15 64 143 144 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 2 CONECT 71 3 CONECT 72 4 CONECT 73 5 CONECT 74 6 CONECT 75 6 CONECT 76 7 CONECT 77 8 CONECT 78 9 CONECT 79 9 CONECT 80 10 CONECT 81 10 CONECT 82 11 CONECT 83 12 CONECT 84 12 CONECT 85 19 CONECT 86 19 CONECT 87 21 CONECT 88 21 CONECT 89 21 CONECT 90 22 CONECT 91 23 CONECT 92 23 CONECT 93 27 CONECT 94 27 CONECT 95 32 CONECT 96 32 CONECT 97 32 CONECT 98 33 CONECT 99 33 CONECT 100 33 CONECT 101 34 CONECT 102 35 CONECT 103 35 CONECT 104 35 CONECT 105 36 CONECT 106 37 CONECT 107 38 CONECT 108 38 CONECT 109 39 CONECT 110 40 CONECT 111 40 CONECT 112 41 CONECT 113 41 CONECT 114 42 CONECT 115 43 CONECT 116 44 CONECT 117 44 CONECT 118 48 CONECT 119 48 CONECT 120 49 CONECT 121 52 CONECT 122 52 CONECT 123 53 CONECT 124 53 CONECT 125 55 CONECT 126 55 CONECT 127 55 CONECT 128 56 CONECT 129 56 CONECT 130 56 CONECT 131 58 CONECT 132 59 CONECT 133 59 CONECT 134 59 CONECT 135 60 CONECT 136 62 CONECT 137 62 CONECT 138 62 CONECT 139 63 CONECT 140 65 CONECT 141 65 CONECT 142 65 CONECT 143 66 CONECT 144 66 MASTER 0 0 0 0 0 0 0 0 144 0 312 0 END SMILES for NP0039219 (ritterazine Z)[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C5=C(N=C6C(=N5)C([H])([H])[C@]5(C([H])([H])[H])[C@@]7([H])C([H])([H])C(=O)[C@]8(C([H])([H])[C@]9([H])O[C@]%10(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C%10([H])[H])[C@@]([H])(C([H])([H])[H])[C@]9([H])[C@@]8(O[H])C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]5([H])C6([H])[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=O)[C@@]22C([H])([H])O[C@]3(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H] INCHI for NP0039219 (ritterazine Z)InChI=1S/C55H78N2O9/c1-26-45-41(64-54(26)16-15-47(4,5)65-54)24-53(51(45,10)62)32-14-12-30-18-37-39(23-50(30,9)35(32)21-43(53)60)57-36-17-29-11-13-31-33(49(29,8)22-38(36)56-37)20-42(59)52-25-63-55(46(61)28(3)48(6,7)66-55)27(2)44(52)40(58)19-34(31)52/h26-35,40-41,44-46,58,61-62H,11-25H2,1-10H3/t26-,27-,28+,29-,30-,31+,32+,33-,34+,35-,40-,41-,44-,45-,46-,49-,50-,51-,52+,53-,54+,55-/m0/s1 3D Structure for NP0039219 (ritterazine Z) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C55H78N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 911.2340 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 910.57073 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3'S,3''S,3'''S,3'aS,4'S,4''S,4'''R,5'R,6'aS,7''S,10''S,11''S,12''R,13''S,15''R,16''R,19''S,25''S,26''S,30''R,33''S)-3''',4',13''-trihydroxy-3',3'',4',4''',5,5,5''',5''',11'',25''-decamethyl-3'a,4',6',6'a-tetrahydro-3'H-trispiro[oxolane-2,2'-cyclopenta[b]furan-5',29''-[9]oxa-[22,36]diazanonacyclo[19.15.0.0^{3,19}.0^{4,16}.0^{7,12}.0^{7,15}.0^{23,35}.0^{25,33}.0^{26,30}]hexatriacontane-10'',2'''-oxolane]-1''(21''),22'',35''-triene-6'',28''-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3'S,3''S,3'''S,3'aS,4'S,4''S,4'''R,5'R,6'aS,7''S,10''S,11''S,12''R,13''S,15''R,16''R,19''S,25''S,26''S,30''R,33''S)-3''',4',13''-trihydroxy-3',3'',4',4''',5,5,5''',5''',11'',25''-decamethyl-3',3'a,6',6'a-tetrahydrotrispiro[oxolane-2,2'-cyclopenta[b]furan-5',29''-[9]oxa-[22,36]diazanonacyclo[19.15.0.0^{3,19}.0^{4,16}.0^{7,12}.0^{7,15}.0^{23,35}.0^{25,33}.0^{26,30}]hexatriacontane-10'',2'''-oxolane]-1''(21''),22'',35''-triene-6'',28''-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C5=C(N=C6C(=N5)C([H])([H])[C@]5(C([H])([H])[H])[C@@]7([H])C([H])([H])C(=O)[C@]8(C([H])([H])[C@]9([H])O[C@]%10(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C%10([H])[H])[C@@]([H])(C([H])([H])[H])[C@]9([H])[C@@]8(O[H])C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]5([H])C6([H])[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C(=O)[C@@]22C([H])([H])O[C@]3(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C55H78N2O9/c1-26-45-41(64-54(26)16-15-47(4,5)65-54)24-53(51(45,10)62)32-14-12-30-18-37-39(23-50(30,9)35(32)21-43(53)60)57-36-17-29-11-13-31-33(49(29,8)22-38(36)56-37)20-42(59)52-25-63-55(46(61)28(3)48(6,7)66-55)27(2)44(52)40(58)19-34(31)52/h26-35,40-41,44-46,58,61-62H,11-25H2,1-10H3/t26-,27-,28+,29-,30-,31+,32+,33-,34+,35-,40-,41-,44-,45-,46-,49-,50-,51-,52+,53-,54+,55-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CULLFKXNGJJLJG-BLYVHSQISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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