Showing NP-Card for Eryloside G (NP0025751)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:47:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025751 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Eryloside G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Eryloside G is found in Erylus nobilis. It was first documented in 2001 (Shin, J., et al.). Based on a literature review very few articles have been published on (2S,5S,7R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025751 (Eryloside G)Mrv1652306192119473D 149155 0 0 0 0 999 V2000 -9.4638 5.1260 -5.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3278 5.4062 -5.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0646 4.6239 -5.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0700 3.2156 -6.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7612 2.4040 -5.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6175 3.0722 -6.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 2.1650 -4.3773 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5942 1.4881 -3.6112 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9746 0.5618 -2.5494 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5001 0.9996 -2.4684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4356 2.2603 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 3.3023 -1.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 2.1207 -0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 0.0493 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 0.1151 -2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 1.0758 -3.3891 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8071 1.8898 -4.1275 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2039 1.2688 -3.9927 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2179 -0.0330 -4.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -0.8141 -1.6785 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9417 -1.9888 -2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -0.0891 -1.5587 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3454 -0.8880 -0.8068 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8979 -1.2443 0.6126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8839 -2.0350 1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -1.3538 1.6007 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0639 -1.5436 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 -2.8135 0.5756 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7910 -3.9867 0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5348 -5.1858 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.9961 1.8774 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4392 -4.3377 2.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.9824 2.9646 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5684 -2.4158 4.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 -2.2042 4.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6910 -3.2918 3.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1035 -3.1665 4.1622 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4155 -3.2194 5.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0190 -4.4817 6.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6439 -2.1188 6.3877 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7916 -2.2537 7.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1506 -2.1682 6.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5027 -1.0249 6.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -1.8200 2.9909 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2595 -0.7941 3.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -1.3168 5.2049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5207 -1.8966 5.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -2.4678 6.2354 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3423 -3.1495 5.9110 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3321 -2.1980 5.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -1.3981 7.3193 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4437 -1.9936 8.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 -0.6486 7.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8801 0.4025 8.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -0.1460 6.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0925 0.4481 6.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 1.7188 6.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 2.1675 6.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 2.4122 7.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 -2.0199 0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9356 -2.0541 2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -3.4967 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -1.2402 -0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9101 -1.8887 -0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9517 -0.9034 -0.8098 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1850 6.5204 -6.8219 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3641 7.5006 -6.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9254 5.9494 -8.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4976 4.3368 -4.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 5.6586 -5.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 4.5565 -4.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1885 5.1878 -5.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2686 3.2856 -7.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9138 2.6463 -5.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 1.4317 -6.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 2.3641 -6.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 3.4291 -7.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 3.9253 -6.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 3.1529 -3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2376 0.8967 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2213 2.2518 -3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 0.6354 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -0.4822 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 2.9578 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 0.4938 -4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 1.7904 -2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 1.9676 -5.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.9236 -3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -0.8009 -4.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 0.1803 -5.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 -0.4913 -4.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 -2.5330 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -2.7111 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -1.6325 -3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 0.8717 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 0.1472 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -1.7895 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -0.2806 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 -0.3108 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -0.2745 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 -2.7607 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -4.1849 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -3.7630 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -5.3668 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 -2.8417 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9135 -4.3168 3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 -0.9972 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 -1.2504 4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4629 -2.2390 3.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5745 -4.0112 3.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4900 -3.1181 5.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4218 -4.9226 5.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0471 -1.1341 6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8884 -3.2155 7.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 -3.0499 6.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8426 -1.0033 7.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -2.7652 3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -2.0831 5.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -3.2534 6.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -3.8478 5.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -3.6994 6.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 -2.7029 5.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -0.6726 7.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -1.2585 9.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -1.3106 8.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 1.2353 8.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 0.6534 5.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -0.1225 6.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 3.2595 7.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 1.7544 7.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 1.8312 6.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -2.6788 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -2.4684 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -1.0487 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -3.6139 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -4.0572 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -4.0056 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -0.2917 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -2.2178 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 -2.7871 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 -1.4857 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 -0.3136 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3100 7.1194 -6.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5667 7.9470 -5.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2779 7.0115 -7.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1400 8.3209 -7.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7372 5.2850 -8.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9892 5.3829 -8.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 6.7530 -8.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 53 55 1 0 0 0 0 46 55 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 51 1 0 0 0 0 46 45 1 0 0 0 0 55 56 1 0 0 0 0 53 54 1 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 23 24 1 0 0 0 0 23 22 1 0 0 0 0 20 21 1 6 0 0 0 24 60 1 0 0 0 0 20 15 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 14 1 0 0 0 0 15 14 2 0 0 0 0 60 63 1 0 0 0 0 20 22 1 0 0 0 0 20 63 1 0 0 0 0 15 16 1 0 0 0 0 14 10 1 0 0 0 0 18 10 1 0 0 0 0 49 50 1 0 0 0 0 42 40 1 0 0 0 0 42 35 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 7 8 1 0 0 0 0 18 7 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 7 5 1 0 0 0 0 38 40 1 0 0 0 0 5 6 1 0 0 0 0 38 39 1 0 0 0 0 5 4 1 0 0 0 0 10 11 1 1 0 0 0 24 25 1 0 0 0 0 35 34 1 0 0 0 0 18 19 1 6 0 0 0 44 33 1 0 0 0 0 60 61 1 1 0 0 0 44 26 1 0 0 0 0 60 62 1 0 0 0 0 4 3 1 0 0 0 0 27 28 1 0 0 0 0 3 2 1 0 0 0 0 28 31 1 0 0 0 0 2 66 1 0 0 0 0 31 33 1 0 0 0 0 66 67 1 0 0 0 0 31 32 1 0 0 0 0 66 68 1 0 0 0 0 2 1 2 3 0 0 0 26 25 1 0 0 0 0 44 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 42 43 1 0 0 0 0 56 57 1 0 0 0 0 29 30 1 0 0 0 0 57 58 1 0 0 0 0 53 51 1 0 0 0 0 57 59 2 0 0 0 0 35 36 1 0 0 0 0 26 27 1 0 0 0 0 40 41 1 0 0 0 0 51 52 1 0 0 0 0 48 49 1 0 0 0 0 33 34 1 0 0 0 0 28 29 1 0 0 0 0 39112 1 0 0 0 0 41114 1 0 0 0 0 40113 1 6 0 0 0 38111 1 6 0 0 0 35108 1 6 0 0 0 42115 1 1 0 0 0 43116 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 52124 1 0 0 0 0 51123 1 6 0 0 0 46118 1 1 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 48119 1 1 0 0 0 55127 1 6 0 0 0 56128 1 0 0 0 0 53125 1 1 0 0 0 54126 1 0 0 0 0 50122 1 0 0 0 0 32106 1 0 0 0 0 33107 1 6 0 0 0 31105 1 6 0 0 0 26100 1 1 0 0 0 44117 1 1 0 0 0 29102 1 0 0 0 0 29103 1 0 0 0 0 28101 1 6 0 0 0 30104 1 0 0 0 0 23 97 1 0 0 0 0 23 98 1 0 0 0 0 24 99 1 1 0 0 0 22 95 1 0 0 0 0 22 96 1 0 0 0 0 63138 1 1 0 0 0 64139 1 0 0 0 0 64140 1 0 0 0 0 17 87 1 0 0 0 0 17 88 1 0 0 0 0 16 85 1 0 0 0 0 16 86 1 0 0 0 0 21 92 1 0 0 0 0 21 93 1 0 0 0 0 21 94 1 0 0 0 0 9 82 1 0 0 0 0 9 83 1 0 0 0 0 8 80 1 0 0 0 0 8 81 1 0 0 0 0 7 79 1 1 0 0 0 5 75 1 6 0 0 0 6 76 1 0 0 0 0 6 77 1 0 0 0 0 6 78 1 0 0 0 0 4 73 1 0 0 0 0 4 74 1 0 0 0 0 19 89 1 0 0 0 0 19 90 1 0 0 0 0 19 91 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 61134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 62137 1 0 0 0 0 3 71 1 0 0 0 0 3 72 1 0 0 0 0 66143 1 1 0 0 0 67144 1 0 0 0 0 67145 1 0 0 0 0 67146 1 0 0 0 0 68147 1 0 0 0 0 68148 1 0 0 0 0 68149 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 13 84 1 0 0 0 0 58129 1 0 0 0 0 58130 1 0 0 0 0 58131 1 0 0 0 0 M END 3D MOL for NP0025751 (Eryloside G)RDKit 3D 149155 0 0 0 0 0 0 0 0999 V2000 -9.4638 5.1260 -5.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3278 5.4062 -5.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0646 4.6239 -5.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 3.2156 -6.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 2.4040 -5.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6175 3.0722 -6.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 2.1650 -4.3773 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5942 1.4881 -3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9746 0.5618 -2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 0.9996 -2.4684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4356 2.2603 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 3.3023 -1.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 2.1207 -0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 0.0493 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 0.1151 -2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 1.0758 -3.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 1.8898 -4.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 1.2688 -3.9927 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2179 -0.0330 -4.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -0.8141 -1.6785 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9417 -1.9888 -2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -0.0891 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -0.8880 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 -1.2443 0.6126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8839 -2.0350 1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -1.3538 1.6007 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0639 -1.5436 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 -2.8135 0.5756 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7910 -3.9867 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -5.1858 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.9961 1.8774 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4392 -4.3377 2.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.9824 2.9646 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5684 -2.4158 4.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 -2.2042 4.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6910 -3.2918 3.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1035 -3.1665 4.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4155 -3.2194 5.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0190 -4.4817 6.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6439 -2.1188 6.3877 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7916 -2.2537 7.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1506 -2.1682 6.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5027 -1.0249 6.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -1.8200 2.9909 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2595 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0 0 35 36 1 0 0 0 0 26 27 1 0 0 0 0 40 41 1 0 0 0 0 51 52 1 0 0 0 0 48 49 1 0 0 0 0 33 34 1 0 0 0 0 28 29 1 0 0 0 0 39112 1 0 0 0 0 41114 1 0 0 0 0 40113 1 6 0 0 0 38111 1 6 0 0 0 35108 1 6 0 0 0 42115 1 1 0 0 0 43116 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 52124 1 0 0 0 0 51123 1 6 0 0 0 46118 1 1 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 48119 1 1 0 0 0 55127 1 6 0 0 0 56128 1 0 0 0 0 53125 1 1 0 0 0 54126 1 0 0 0 0 50122 1 0 0 0 0 32106 1 0 0 0 0 33107 1 6 0 0 0 31105 1 6 0 0 0 26100 1 1 0 0 0 44117 1 1 0 0 0 29102 1 0 0 0 0 29103 1 0 0 0 0 28101 1 6 0 0 0 30104 1 0 0 0 0 23 97 1 0 0 0 0 23 98 1 0 0 0 0 24 99 1 1 0 0 0 22 95 1 0 0 0 0 22 96 1 0 0 0 0 63138 1 1 0 0 0 64139 1 0 0 0 0 64140 1 0 0 0 0 17 87 1 0 0 0 0 17 88 1 0 0 0 0 16 85 1 0 0 0 0 16 86 1 0 0 0 0 21 92 1 0 0 0 0 21 93 1 0 0 0 0 21 94 1 0 0 0 0 9 82 1 0 0 0 0 9 83 1 0 0 0 0 8 80 1 0 0 0 0 8 81 1 0 0 0 0 7 79 1 1 0 0 0 5 75 1 6 0 0 0 6 76 1 0 0 0 0 6 77 1 0 0 0 0 6 78 1 0 0 0 0 4 73 1 0 0 0 0 4 74 1 0 0 0 0 19 89 1 0 0 0 0 19 90 1 0 0 0 0 19 91 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 61134 1 0 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 62137 1 0 0 0 0 3 71 1 0 0 0 0 3 72 1 0 0 0 0 66143 1 1 0 0 0 67144 1 0 0 0 0 67145 1 0 0 0 0 67146 1 0 0 0 0 68147 1 0 0 0 0 68148 1 0 0 0 0 68149 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 65141 1 0 0 0 0 65142 1 0 0 0 0 13 84 1 0 0 0 0 58129 1 0 0 0 0 58130 1 0 0 0 0 58131 1 0 0 0 0 M END > <DATABASE_ID> NP0025751 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C50H81NO17/c1-23(2)24(3)10-11-25(4)27-15-19-50(46(61)62)29-12-13-33-47(6,7)34(16-17-48(33,8)28(29)14-18-49(27,50)9)66-45-42(68-43-35(51-26(5)54)39(59)37(57)31(20-52)64-43)41(38(58)32(21-53)65-45)67-44-40(60)36(56)30(55)22-63-44/h23,25,27,30-45,52-53,55-60H,3,10-22H2,1-2,4-9H3,(H,51,54)(H,61,62)/t25-,27-,30+,31-,32-,33+,34+,35-,36+,37-,38+,39-,40-,41+,42-,43+,44+,45+,48-,49-,50+/m1/s1 > <INCHI_KEY> QXDKIWMDKASLJA-HAZMIYEBSA-N > <FORMULA> C50H81NO17 > <MOLECULAR_WEIGHT> 968.188 > <EXACT_MASS> 967.550450152 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 149 > <JCHEM_AVERAGE_POLARIZABILITY> 106.57660915660092 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S,7R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid > <ALOGPS_LOGP> 2.10 > <JCHEM_LOGP> 2.273110698000001 > <ALOGPS_LOGS> -4.06 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.881277628514297 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.580082995098242 > <JCHEM_PKA_STRONGEST_BASIC> -3.517896138227675 > <JCHEM_POLAR_SURFACE_AREA> 283.61999999999995 > <JCHEM_REFRACTIVITY> 242.11670000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.46e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S,7R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025751 (Eryloside G)RDKit 3D 149155 0 0 0 0 0 0 0 0999 V2000 -9.4638 5.1260 -5.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3278 5.4062 -5.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0646 4.6239 -5.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 3.2156 -6.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 2.4040 -5.8744 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6175 3.0722 -6.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 2.1650 -4.3773 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5942 1.4881 -3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9746 0.5618 -2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5001 0.9996 -2.4684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4356 2.2603 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 3.3023 -1.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 2.1207 -0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 0.0493 -1.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 0.1151 -2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 1.0758 -3.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 1.8898 -4.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 1.2688 -3.9927 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2179 -0.0330 -4.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -0.8141 -1.6785 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9417 -1.9888 -2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -0.0891 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -0.8880 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 -1.2443 0.6126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8839 -2.0350 1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -1.3538 1.6007 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0639 -1.5436 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 -2.8135 0.5756 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7910 -3.9867 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 -5.1858 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.9961 1.8774 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4392 -4.3377 2.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.9824 2.9646 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5684 -2.4158 4.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 -2.2042 4.5222 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6910 -3.2918 3.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1035 -3.1665 4.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4155 -3.2194 5.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0190 -4.4817 6.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6439 -2.1188 6.3877 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7916 -2.2537 7.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1506 -2.1682 6.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5027 -1.0249 6.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -1.8200 2.9909 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2595 -0.7941 3.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -1.3168 5.2049 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5207 -1.8966 5.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -2.4678 6.2354 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3423 -3.1495 5.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 -2.1980 5.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 -1.3981 7.3193 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4437 -1.9936 8.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 -0.6486 7.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8801 0.4025 8.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -0.1460 6.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0925 0.4481 6.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 1.7188 6.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 2.1675 6.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 2.4122 7.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 -2.0199 0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9356 -2.0541 2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -3.4967 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -1.2402 -0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9101 -1.8887 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 -0.9034 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1850 6.5204 -6.8219 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3641 7.5006 -6.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9254 5.9494 -8.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4976 4.3368 -4.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 5.6586 -5.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 4.5565 -4.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1885 5.1878 -5.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2686 3.2856 -7.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9138 2.6463 -5.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 1.4317 -6.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 2.3641 -6.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 3.4291 -7.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 3.9253 -6.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 3.1529 -3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2376 0.8967 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2213 2.2518 -3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 0.6354 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -0.4822 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 2.9578 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 0.4938 -4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 1.7904 -2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 1.9676 -5.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.9236 -3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -0.8009 -4.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 0.1803 -5.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 -0.4913 -4.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 -2.5330 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -2.7111 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -1.6325 -3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 0.8717 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 0.1472 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -1.7895 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -0.2806 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 -0.3108 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -0.2745 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 -2.7607 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -4.1849 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 -3.7630 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -5.3668 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5938 -2.8417 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9135 -4.3168 3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 -0.9972 2.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 -1.2504 4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4629 -2.2390 3.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5745 -4.0112 3.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4900 -3.1181 5.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4218 -4.9226 5.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0471 -1.1341 6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8884 -3.2155 7.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 -3.0499 6.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8426 -1.0033 7.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -2.7652 3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -2.0831 5.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -3.2534 6.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 -3.8478 5.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -3.6994 6.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 -2.7029 5.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -0.6726 7.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -1.2585 9.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -1.3106 8.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 1.2353 8.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 0.6534 5.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -0.1225 6.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 3.2595 7.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 1.7544 7.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 1.8312 6.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 -2.6788 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -2.4684 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -1.0487 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -3.6139 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -4.0572 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -4.0056 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -0.2917 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -2.2178 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 -2.7871 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 -1.4857 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3196 -0.3136 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3100 7.1194 -6.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5667 7.9470 -5.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2779 7.0115 -7.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1400 8.3209 -7.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7372 5.2850 -8.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9892 5.3829 -8.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 6.7530 -8.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 53 55 1 0 46 55 1 0 46 47 1 0 47 48 1 0 48 51 1 0 46 45 1 0 55 56 1 0 53 54 1 0 18 17 1 0 17 16 1 0 23 24 1 0 23 22 1 0 20 21 1 6 24 60 1 0 20 15 1 0 63 64 1 0 64 65 1 0 65 14 1 0 15 14 2 0 60 63 1 0 20 22 1 0 20 63 1 0 15 16 1 0 14 10 1 0 18 10 1 0 49 50 1 0 42 40 1 0 42 35 1 0 10 9 1 0 9 8 1 0 7 8 1 0 18 7 1 0 36 37 1 0 37 38 1 0 7 5 1 0 38 40 1 0 5 6 1 0 38 39 1 0 5 4 1 0 10 11 1 1 24 25 1 0 35 34 1 0 18 19 1 6 44 33 1 0 60 61 1 1 44 26 1 0 60 62 1 0 4 3 1 0 27 28 1 0 3 2 1 0 28 31 1 0 2 66 1 0 31 33 1 0 66 67 1 0 31 32 1 0 66 68 1 0 2 1 2 3 26 25 1 0 44 45 1 0 11 12 2 0 11 13 1 0 42 43 1 0 56 57 1 0 29 30 1 0 57 58 1 0 53 51 1 0 57 59 2 0 35 36 1 0 26 27 1 0 40 41 1 0 51 52 1 0 48 49 1 0 33 34 1 0 28 29 1 0 39112 1 0 41114 1 0 40113 1 6 38111 1 6 35108 1 6 42115 1 1 43116 1 0 37109 1 0 37110 1 0 52124 1 0 51123 1 6 46118 1 1 49120 1 0 49121 1 0 48119 1 1 55127 1 6 56128 1 0 53125 1 1 54126 1 0 50122 1 0 32106 1 0 33107 1 6 31105 1 6 26100 1 1 44117 1 1 29102 1 0 29103 1 0 28101 1 6 30104 1 0 23 97 1 0 23 98 1 0 24 99 1 1 22 95 1 0 22 96 1 0 63138 1 1 64139 1 0 64140 1 0 17 87 1 0 17 88 1 0 16 85 1 0 16 86 1 0 21 92 1 0 21 93 1 0 21 94 1 0 9 82 1 0 9 83 1 0 8 80 1 0 8 81 1 0 7 79 1 1 5 75 1 6 6 76 1 0 6 77 1 0 6 78 1 0 4 73 1 0 4 74 1 0 19 89 1 0 19 90 1 0 19 91 1 0 61132 1 0 61133 1 0 61134 1 0 62135 1 0 62136 1 0 62137 1 0 3 71 1 0 3 72 1 0 66143 1 1 67144 1 0 67145 1 0 67146 1 0 68147 1 0 68148 1 0 68149 1 0 1 69 1 0 1 70 1 0 65141 1 0 65142 1 0 13 84 1 0 58129 1 0 58130 1 0 58131 1 0 M END PDB for NP0025751 (Eryloside G)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -9.464 5.126 -5.120 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.328 5.406 -5.785 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.065 4.624 -5.461 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.070 3.216 -6.075 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.761 2.404 -5.874 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.617 3.072 -6.644 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.421 2.165 -4.377 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.594 1.488 -3.611 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.975 0.562 -2.549 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.500 1.000 -2.468 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.436 2.260 -1.552 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.828 3.302 -1.740 0.00 0.00 O+0 HETATM 13 O UNK 0 -5.112 2.121 -0.388 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.463 0.049 -1.878 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.169 0.115 -2.282 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.724 1.076 -3.389 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.807 1.890 -4.128 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.204 1.269 -3.993 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.218 -0.033 -4.858 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.077 -0.814 -1.679 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.942 -1.989 -2.677 0.00 0.00 C+0 HETATM 22 C UNK 0 0.286 -0.089 -1.559 0.00 0.00 C+0 HETATM 23 C UNK 0 1.345 -0.888 -0.807 0.00 0.00 C+0 HETATM 24 C UNK 0 0.898 -1.244 0.613 0.00 0.00 C+0 HETATM 25 O UNK 0 1.884 -2.035 1.288 0.00 0.00 O+0 HETATM 26 C UNK 0 3.098 -1.354 1.601 0.00 0.00 C+0 HETATM 27 O UNK 0 4.064 -1.544 0.562 0.00 0.00 O+0 HETATM 28 C UNK 0 4.721 -2.813 0.576 0.00 0.00 C+0 HETATM 29 C UNK 0 3.791 -3.987 0.218 0.00 0.00 C+0 HETATM 30 O UNK 0 4.535 -5.186 0.006 0.00 0.00 O+0 HETATM 31 C UNK 0 5.534 -2.996 1.877 0.00 0.00 C+0 HETATM 32 O UNK 0 5.439 -4.338 2.381 0.00 0.00 O+0 HETATM 33 C UNK 0 5.127 -1.982 2.965 0.00 0.00 C+0 HETATM 34 O UNK 0 5.568 -2.416 4.269 0.00 0.00 O+0 HETATM 35 C UNK 0 6.958 -2.204 4.522 0.00 0.00 C+0 HETATM 36 O UNK 0 7.691 -3.292 3.953 0.00 0.00 O+0 HETATM 37 C UNK 0 9.104 -3.167 4.162 0.00 0.00 C+0 HETATM 38 C UNK 0 9.415 -3.219 5.658 0.00 0.00 C+0 HETATM 39 O UNK 0 9.019 -4.482 6.219 0.00 0.00 O+0 HETATM 40 C UNK 0 8.644 -2.119 6.388 0.00 0.00 C+0 HETATM 41 O UNK 0 8.792 -2.254 7.809 0.00 0.00 O+0 HETATM 42 C UNK 0 7.151 -2.168 6.052 0.00 0.00 C+0 HETATM 43 O UNK 0 6.503 -1.025 6.641 0.00 0.00 O+0 HETATM 44 C UNK 0 3.600 -1.820 2.991 0.00 0.00 C+0 HETATM 45 O UNK 0 3.260 -0.794 3.951 0.00 0.00 O+0 HETATM 46 C UNK 0 2.808 -1.317 5.205 0.00 0.00 C+0 HETATM 47 O UNK 0 1.521 -1.897 5.029 0.00 0.00 O+0 HETATM 48 C UNK 0 0.996 -2.468 6.235 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.342 -3.150 5.911 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.332 -2.198 5.520 0.00 0.00 O+0 HETATM 51 C UNK 0 0.839 -1.398 7.319 0.00 0.00 C+0 HETATM 52 O UNK 0 0.444 -1.994 8.563 0.00 0.00 O+0 HETATM 53 C UNK 0 2.158 -0.649 7.546 0.00 0.00 C+0 HETATM 54 O UNK 0 1.880 0.403 8.490 0.00 0.00 O+0 HETATM 55 C UNK 0 2.759 -0.146 6.219 0.00 0.00 C+0 HETATM 56 N UNK 0 4.093 0.448 6.428 0.00 0.00 N+0 HETATM 57 C UNK 0 4.267 1.719 6.909 0.00 0.00 C+0 HETATM 58 C UNK 0 5.699 2.167 6.976 0.00 0.00 C+0 HETATM 59 O UNK 0 3.332 2.412 7.299 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.460 -2.020 0.635 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.936 -2.054 2.116 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.268 -3.497 0.226 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.518 -1.240 -0.229 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.910 -1.889 -0.279 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.952 -0.903 -0.810 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.185 6.520 -6.822 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.364 7.501 -6.892 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.925 5.949 -8.220 0.00 0.00 C+0 HETATM 69 H UNK 0 -9.498 4.337 -4.374 0.00 0.00 H+0 HETATM 70 H UNK 0 -10.392 5.659 -5.293 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.970 4.556 -4.370 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.189 5.188 -5.800 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.269 3.286 -7.152 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.914 2.646 -5.666 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.943 1.432 -6.351 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.809 2.364 -6.839 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.956 3.429 -7.623 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.204 3.925 -6.097 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.257 3.153 -3.928 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.238 0.897 -4.272 0.00 0.00 H+0 HETATM 81 H UNK 0 -7.221 2.252 -3.137 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.528 0.635 -1.608 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.066 -0.482 -2.872 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.921 2.958 0.085 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.190 0.494 -4.150 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.000 1.790 -2.980 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.506 1.968 -5.177 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.793 2.924 -3.770 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.537 -0.801 -4.480 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.907 0.180 -5.887 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.210 -0.491 -4.921 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.882 -2.533 -2.812 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.181 -2.711 -2.390 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.645 -1.633 -3.671 0.00 0.00 H+0 HETATM 95 H UNK 0 0.148 0.872 -1.044 0.00 0.00 H+0 HETATM 96 H UNK 0 0.688 0.147 -2.552 0.00 0.00 H+0 HETATM 97 H UNK 0 1.630 -1.790 -1.360 0.00 0.00 H+0 HETATM 98 H UNK 0 2.257 -0.281 -0.767 0.00 0.00 H+0 HETATM 99 H UNK 0 0.760 -0.311 1.177 0.00 0.00 H+0 HETATM 100 H UNK 0 2.907 -0.275 1.646 0.00 0.00 H+0 HETATM 101 H UNK 0 5.460 -2.761 -0.235 0.00 0.00 H+0 HETATM 102 H UNK 0 3.056 -4.185 1.004 0.00 0.00 H+0 HETATM 103 H UNK 0 3.235 -3.763 -0.698 0.00 0.00 H+0 HETATM 104 H UNK 0 4.967 -5.367 0.869 0.00 0.00 H+0 HETATM 105 H UNK 0 6.594 -2.842 1.644 0.00 0.00 H+0 HETATM 106 H UNK 0 5.914 -4.317 3.239 0.00 0.00 H+0 HETATM 107 H UNK 0 5.565 -0.997 2.754 0.00 0.00 H+0 HETATM 108 H UNK 0 7.276 -1.250 4.081 0.00 0.00 H+0 HETATM 109 H UNK 0 9.463 -2.239 3.703 0.00 0.00 H+0 HETATM 110 H UNK 0 9.575 -4.011 3.650 0.00 0.00 H+0 HETATM 111 H UNK 0 10.490 -3.118 5.840 0.00 0.00 H+0 HETATM 112 H UNK 0 8.422 -4.923 5.583 0.00 0.00 H+0 HETATM 113 H UNK 0 9.047 -1.134 6.123 0.00 0.00 H+0 HETATM 114 H UNK 0 8.888 -3.216 7.976 0.00 0.00 H+0 HETATM 115 H UNK 0 6.685 -3.050 6.510 0.00 0.00 H+0 HETATM 116 H UNK 0 6.843 -1.003 7.563 0.00 0.00 H+0 HETATM 117 H UNK 0 3.118 -2.765 3.273 0.00 0.00 H+0 HETATM 118 H UNK 0 3.508 -2.083 5.560 0.00 0.00 H+0 HETATM 119 H UNK 0 1.684 -3.253 6.576 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.211 -3.848 5.078 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.720 -3.699 6.779 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.123 -2.703 5.268 0.00 0.00 H+0 HETATM 123 H UNK 0 0.064 -0.673 7.043 0.00 0.00 H+0 HETATM 124 H UNK 0 0.491 -1.258 9.210 0.00 0.00 H+0 HETATM 125 H UNK 0 2.875 -1.311 8.048 0.00 0.00 H+0 HETATM 126 H UNK 0 2.272 1.235 8.145 0.00 0.00 H+0 HETATM 127 H UNK 0 2.119 0.653 5.822 0.00 0.00 H+0 HETATM 128 H UNK 0 4.920 -0.123 6.242 0.00 0.00 H+0 HETATM 129 H UNK 0 5.739 3.260 7.015 0.00 0.00 H+0 HETATM 130 H UNK 0 6.167 1.754 7.874 0.00 0.00 H+0 HETATM 131 H UNK 0 6.249 1.831 6.093 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.824 -2.679 2.249 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.163 -2.468 2.773 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.171 -1.049 2.483 0.00 0.00 H+0 HETATM 135 H UNK 0 0.332 -3.614 -0.676 0.00 0.00 H+0 HETATM 136 H UNK 0 0.259 -4.057 1.008 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.224 -4.006 0.072 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.658 -0.292 0.319 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.241 -2.218 0.711 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.904 -2.787 -0.905 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.802 -1.486 -1.182 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.320 -0.314 0.038 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.310 7.119 -6.535 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.567 7.947 -5.912 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.278 7.011 -7.247 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.140 8.321 -7.583 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.737 5.285 -8.536 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.989 5.383 -8.253 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.840 6.753 -8.960 0.00 0.00 H+0 CONECT 1 2 69 70 CONECT 2 3 66 1 CONECT 3 4 2 71 72 CONECT 4 5 3 73 74 CONECT 5 7 6 4 75 CONECT 6 5 76 77 78 CONECT 7 8 18 5 79 CONECT 8 9 7 80 81 CONECT 9 10 8 82 83 CONECT 10 14 18 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 84 CONECT 14 65 15 10 CONECT 15 20 14 16 CONECT 16 17 15 85 86 CONECT 17 18 16 87 88 CONECT 18 17 10 7 19 CONECT 19 18 89 90 91 CONECT 20 21 15 22 63 CONECT 21 20 92 93 94 CONECT 22 23 20 95 96 CONECT 23 24 22 97 98 CONECT 24 23 60 25 99 CONECT 25 24 26 CONECT 26 44 25 27 100 CONECT 27 28 26 CONECT 28 27 31 29 101 CONECT 29 30 28 102 103 CONECT 30 29 104 CONECT 31 28 33 32 105 CONECT 32 31 106 CONECT 33 44 31 34 107 CONECT 34 35 33 CONECT 35 42 34 36 108 CONECT 36 37 35 CONECT 37 36 38 109 110 CONECT 38 37 40 39 111 CONECT 39 38 112 CONECT 40 42 38 41 113 CONECT 41 40 114 CONECT 42 40 35 43 115 CONECT 43 42 116 CONECT 44 33 26 45 117 CONECT 45 46 44 CONECT 46 55 47 45 118 CONECT 47 46 48 CONECT 48 47 51 49 119 CONECT 49 50 48 120 121 CONECT 50 49 122 CONECT 51 48 53 52 123 CONECT 52 51 124 CONECT 53 55 54 51 125 CONECT 54 53 126 CONECT 55 53 46 56 127 CONECT 56 55 57 128 CONECT 57 56 58 59 CONECT 58 57 129 130 131 CONECT 59 57 CONECT 60 24 63 61 62 CONECT 61 60 132 133 134 CONECT 62 60 135 136 137 CONECT 63 64 60 20 138 CONECT 64 63 65 139 140 CONECT 65 64 14 141 142 CONECT 66 2 67 68 143 CONECT 67 66 144 145 146 CONECT 68 66 147 148 149 CONECT 69 1 CONECT 70 1 CONECT 71 3 CONECT 72 3 CONECT 73 4 CONECT 74 4 CONECT 75 5 CONECT 76 6 CONECT 77 6 CONECT 78 6 CONECT 79 7 CONECT 80 8 CONECT 81 8 CONECT 82 9 CONECT 83 9 CONECT 84 13 CONECT 85 16 CONECT 86 16 CONECT 87 17 CONECT 88 17 CONECT 89 19 CONECT 90 19 CONECT 91 19 CONECT 92 21 CONECT 93 21 CONECT 94 21 CONECT 95 22 CONECT 96 22 CONECT 97 23 CONECT 98 23 CONECT 99 24 CONECT 100 26 CONECT 101 28 CONECT 102 29 CONECT 103 29 CONECT 104 30 CONECT 105 31 CONECT 106 32 CONECT 107 33 CONECT 108 35 CONECT 109 37 CONECT 110 37 CONECT 111 38 CONECT 112 39 CONECT 113 40 CONECT 114 41 CONECT 115 42 CONECT 116 43 CONECT 117 44 CONECT 118 46 CONECT 119 48 CONECT 120 49 CONECT 121 49 CONECT 122 50 CONECT 123 51 CONECT 124 52 CONECT 125 53 CONECT 126 54 CONECT 127 55 CONECT 128 56 CONECT 129 58 CONECT 130 58 CONECT 131 58 CONECT 132 61 CONECT 133 61 CONECT 134 61 CONECT 135 62 CONECT 136 62 CONECT 137 62 CONECT 138 63 CONECT 139 64 CONECT 140 64 CONECT 141 65 CONECT 142 65 CONECT 143 66 CONECT 144 67 CONECT 145 67 CONECT 146 67 CONECT 147 68 CONECT 148 68 CONECT 149 68 MASTER 0 0 0 0 0 0 0 0 149 0 310 0 END SMILES for NP0025751 (Eryloside G)[H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H] INCHI for NP0025751 (Eryloside G)InChI=1S/C50H81NO17/c1-23(2)24(3)10-11-25(4)27-15-19-50(46(61)62)29-12-13-33-47(6,7)34(16-17-48(33,8)28(29)14-18-49(27,50)9)66-45-42(68-43-35(51-26(5)54)39(59)37(57)31(20-52)64-43)41(38(58)32(21-53)65-45)67-44-40(60)36(56)30(55)22-63-44/h23,25,27,30-45,52-53,55-60H,3,10-22H2,1-2,4-9H3,(H,51,54)(H,61,62)/t25-,27-,30+,31-,32-,33+,34+,35-,36+,37-,38+,39-,40-,41+,42-,43+,44+,45+,48-,49-,50+/m1/s1 3D Structure for NP0025751 (Eryloside G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C50H81NO17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 968.1880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 967.55045 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5S,7R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5S,7R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]2([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C50H81NO17/c1-23(2)24(3)10-11-25(4)27-15-19-50(46(61)62)29-12-13-33-47(6,7)34(16-17-48(33,8)28(29)14-18-49(27,50)9)66-45-42(68-43-35(51-26(5)54)39(59)37(57)31(20-52)64-43)41(38(58)32(21-53)65-45)67-44-40(60)36(56)30(55)22-63-44/h23,25,27,30-45,52-53,55-60H,3,10-22H2,1-2,4-9H3,(H,51,54)(H,61,62)/t25-,27-,30+,31-,32-,33+,34+,35-,36+,37-,38+,39-,40-,41+,42-,43+,44+,45+,48-,49-,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QXDKIWMDKASLJA-HAZMIYEBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9258725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 11083578 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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