Showing NP-Card for squafosacin B (NP0033725)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 17:39:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:03:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0033725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | squafosacin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | squafosacin B is found in Annona squamosa. squafosacin B was first documented in 2008 (Liaw, C. -C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0033725 (squafosacin B)Mrv1652306202119393D 112113 0 0 0 0 999 V2000 3.8589 0.8092 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 1.3595 -2.5692 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7488 2.4601 -1.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5643 2.0712 -0.2902 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0272 0.8406 0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7695 0.6375 1.7726 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2858 -0.5647 2.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8999 -0.3994 2.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 -1.9410 1.9009 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9459 -2.9314 2.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -2.2862 1.4514 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0266 -3.7347 0.9794 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0631 -4.2188 -0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1736 -3.4361 -1.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2531 -3.9743 -2.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7543 -4.0021 -2.1841 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1731 -2.6216 -1.8555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2210 -1.8186 -3.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 -2.7070 -1.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8138 -1.3805 -0.8358 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2872 -1.5120 -1.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2678 -2.1781 -2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5555 -2.9287 -2.8747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4592 -3.3313 -4.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -2.1256 -2.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8792 -0.8093 -3.4850 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2306 -0.0872 -3.4371 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7580 0.2748 -2.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7952 1.0504 -1.1404 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3177 2.3753 -1.7389 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4358 3.1887 -0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1289 2.4803 -0.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1971 3.3906 0.3855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9171 2.6496 0.7791 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1161 3.5431 1.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3296 4.1725 2.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7861 3.2015 3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 3.0798 4.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 1.9771 5.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2696 2.4437 6.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 1.4628 5.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 2.1684 4.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 1.9576 4.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -3.1017 -2.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 0.2894 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.0905 -3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 1.6106 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 1.7674 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 0.5440 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 3.3233 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 2.8035 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 2.9306 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 1.8995 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.9577 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 -0.0450 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 0.5495 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 1.5415 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -0.5948 3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 0.4586 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -1.9859 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.5363 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -2.1259 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 -1.6022 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 -4.4045 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -3.8466 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -4.1822 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -5.2759 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -2.3746 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -3.4899 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.3739 -3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -4.9951 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -4.6929 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -4.4199 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -2.1257 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -2.1738 -3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -3.4688 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -0.5309 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -1.2246 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -2.1619 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -0.5499 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -1.4480 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -3.8512 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -4.0199 -4.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 -2.7442 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 -1.9318 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 -1.0103 -4.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -0.1369 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9826 -0.7124 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 0.8258 -4.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0562 -0.6437 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6775 0.8608 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 0.4125 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3056 1.2514 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 2.1961 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 2.9831 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9975 3.4205 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 4.1471 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 2.1519 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 1.5849 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 3.7415 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 4.2745 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 1.7926 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 2.2339 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 2.9528 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 4.3490 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 4.7477 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 4.9052 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 3.6973 4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.1852 5.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 3.1987 7.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 2.8659 6.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 1.6051 7.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 31 32 1 0 0 0 0 7 6 1 0 0 0 0 32 33 1 0 0 0 0 9 10 1 0 0 0 0 33 34 1 0 0 0 0 13 12 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 1 0 0 0 0 6 5 1 0 0 0 0 36 37 1 0 0 0 0 37 42 1 0 0 0 0 11 9 1 0 0 0 0 22 23 1 0 0 0 0 5 4 1 0 0 0 0 23 25 1 0 0 0 0 42 41 1 0 0 0 0 41 39 1 0 0 0 0 39 38 1 0 0 0 0 38 37 2 0 0 0 0 42 43 2 0 0 0 0 25 26 1 0 0 0 0 39 40 1 0 0 0 0 4 3 1 0 0 0 0 23 24 1 0 0 0 0 22 44 1 0 0 0 0 26 27 1 0 0 0 0 9 7 1 0 0 0 0 27 28 1 0 0 0 0 3 2 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 28 29 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 29 30 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 12 11 1 0 0 0 0 17 18 1 0 0 0 0 15 14 1 0 0 0 0 19 44 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 9 60 1 6 0 0 0 7 58 1 1 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 10 61 1 0 0 0 0 8 59 1 0 0 0 0 22 81 1 6 0 0 0 23 82 1 1 0 0 0 25 84 1 0 0 0 0 25 85 1 0 0 0 0 26 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 0 0 0 0 27 89 1 0 0 0 0 28 90 1 0 0 0 0 28 91 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 30 94 1 0 0 0 0 30 95 1 0 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 34103 1 0 0 0 0 35104 1 0 0 0 0 35105 1 0 0 0 0 36106 1 0 0 0 0 36107 1 0 0 0 0 39109 1 6 0 0 0 38108 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 40112 1 0 0 0 0 24 83 1 0 0 0 0 19 76 1 1 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 21 79 1 0 0 0 0 21 80 1 0 0 0 0 15 70 1 0 0 0 0 15 71 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 17 74 1 1 0 0 0 18 75 1 0 0 0 0 M END 3D MOL for NP0033725 (squafosacin B)RDKit 3D 112113 0 0 0 0 0 0 0 0999 V2000 3.8589 0.8092 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 1.3595 -2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 2.4601 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 2.0712 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 0.8406 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 0.6375 1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5647 2.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8999 -0.3994 2.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 -1.9410 1.9009 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9459 -2.9314 2.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -2.2862 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -3.7347 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 -4.2188 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -3.4361 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 -3.9743 -2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -4.0021 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 -2.6216 -1.8555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2210 -1.8186 -3.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 -2.7070 -1.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8138 -1.3805 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -1.5120 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -2.1781 -2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5555 -2.9287 -2.8747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4592 -3.3313 -4.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -2.1256 -2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 -0.8093 -3.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2306 -0.0872 -3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 0.2748 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 1.0504 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 2.3753 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 3.1887 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 2.4803 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 3.3906 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 2.6496 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 3.5431 1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 4.1725 2.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 3.2015 3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 3.0798 4.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 1.9771 5.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2696 2.4437 6.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 1.4628 5.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 2.1684 4.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 1.9576 4.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -3.1017 -2.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 0.2894 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.0905 -3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 1.6106 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 1.7674 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 0.5440 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 3.3233 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 2.8035 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 2.9306 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 1.8995 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.9577 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 -0.0450 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 0.5495 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 1.5415 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -0.5948 3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 0.4586 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -1.9859 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.5363 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -2.1259 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 -1.6022 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 -4.4045 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -3.8466 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -4.1822 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -5.2759 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -2.3746 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -3.4899 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.3739 -3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -4.9951 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -4.6929 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -4.4199 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -2.1257 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -2.1738 -3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -3.4688 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -0.5309 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -1.2246 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -2.1619 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -0.5499 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -1.4480 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -3.8512 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -4.0199 -4.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 -2.7442 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 -1.9318 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 -1.0103 -4.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -0.1369 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9826 -0.7124 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 0.8258 -4.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0562 -0.6437 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6775 0.8608 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 0.4125 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3056 1.2514 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 2.1961 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 2.9831 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9975 3.4205 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 4.1471 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 2.1519 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 1.5849 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 3.7415 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 4.2745 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 1.7926 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 2.2339 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 2.9528 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 4.3490 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 4.7477 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 4.9052 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 3.6973 4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.1852 5.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 3.1987 7.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 2.8659 6.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 1.6051 7.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 30 31 1 0 2 1 1 0 31 32 1 0 7 6 1 0 32 33 1 0 9 10 1 0 33 34 1 0 13 12 1 0 34 35 1 0 7 8 1 0 35 36 1 0 6 5 1 0 36 37 1 0 37 42 1 0 11 9 1 0 22 23 1 0 5 4 1 0 23 25 1 0 42 41 1 0 41 39 1 0 39 38 1 0 38 37 2 0 42 43 2 0 25 26 1 0 39 40 1 0 4 3 1 0 23 24 1 0 22 44 1 0 26 27 1 0 9 7 1 0 27 28 1 0 3 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 28 29 1 0 14 13 1 0 15 16 1 0 29 30 1 0 16 17 1 0 17 19 1 0 12 11 1 0 17 18 1 0 15 14 1 0 19 44 1 0 14 68 1 0 14 69 1 0 13 66 1 0 13 67 1 0 12 64 1 0 12 65 1 0 11 62 1 0 11 63 1 0 9 60 1 6 7 58 1 1 6 56 1 0 6 57 1 0 5 54 1 0 5 55 1 0 4 52 1 0 4 53 1 0 3 50 1 0 3 51 1 0 2 48 1 0 2 49 1 0 1 45 1 0 1 46 1 0 1 47 1 0 10 61 1 0 8 59 1 0 22 81 1 6 23 82 1 1 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 39109 1 6 38108 1 0 40110 1 0 40111 1 0 40112 1 0 24 83 1 0 19 76 1 1 20 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 1 18 75 1 0 M END 3D SDF for NP0033725 (squafosacin B)Mrv1652306202119393D 112113 0 0 0 0 999 V2000 3.8589 0.8092 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 1.3595 -2.5692 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7488 2.4601 -1.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5643 2.0712 -0.2902 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0272 0.8406 0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7695 0.6375 1.7726 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2858 -0.5647 2.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8999 -0.3994 2.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 -1.9410 1.9009 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9459 -2.9314 2.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -2.2862 1.4514 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0266 -3.7347 0.9794 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0631 -4.2188 -0.1085 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1736 -3.4361 -1.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2531 -3.9743 -2.5238 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7543 -4.0021 -2.1841 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1731 -2.6216 -1.8555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2210 -1.8186 -3.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 -2.7070 -1.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8138 -1.3805 -0.8358 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2872 -1.5120 -1.1249 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2678 -2.1781 -2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5555 -2.9287 -2.8747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4592 -3.3313 -4.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -2.1256 -2.6978 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8792 -0.8093 -3.4850 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2306 -0.0872 -3.4371 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7580 0.2748 -2.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7952 1.0504 -1.1404 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3177 2.3753 -1.7389 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4358 3.1887 -0.7838 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1289 2.4803 -0.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1971 3.3906 0.3855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9171 2.6496 0.7791 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1161 3.5431 1.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3296 4.1725 2.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7861 3.2015 3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 3.0798 4.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 1.9771 5.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2696 2.4437 6.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 1.4628 5.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 2.1684 4.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 1.9576 4.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -3.1017 -2.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 0.2894 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.0905 -3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 1.6106 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 1.7674 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 0.5440 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 3.3233 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 2.8035 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 2.9306 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 1.8995 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.9577 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 -0.0450 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 0.5495 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 1.5415 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -0.5948 3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 0.4586 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -1.9859 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.5363 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -2.1259 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 -1.6022 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 -4.4045 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -3.8466 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -4.1822 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -5.2759 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -2.3746 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -3.4899 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.3739 -3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -4.9951 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -4.6929 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -4.4199 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -2.1257 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -2.1738 -3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -3.4688 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -0.5309 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -1.2246 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -2.1619 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -0.5499 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -1.4480 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -3.8512 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -4.0199 -4.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 -2.7442 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 -1.9318 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 -1.0103 -4.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -0.1369 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9826 -0.7124 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 0.8258 -4.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0562 -0.6437 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6775 0.8608 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 0.4125 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3056 1.2514 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 2.1961 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 2.9831 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9975 3.4205 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 4.1471 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 2.1519 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 1.5849 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 3.7415 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 4.2745 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 1.7926 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 2.2339 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 2.9528 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 4.3490 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 4.7477 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 4.9052 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 3.6973 4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.1852 5.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 3.1987 7.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 2.8659 6.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 1.6051 7.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 31 32 1 0 0 0 0 7 6 1 0 0 0 0 32 33 1 0 0 0 0 9 10 1 0 0 0 0 33 34 1 0 0 0 0 13 12 1 0 0 0 0 34 35 1 0 0 0 0 7 8 1 0 0 0 0 35 36 1 0 0 0 0 6 5 1 0 0 0 0 36 37 1 0 0 0 0 37 42 1 0 0 0 0 11 9 1 0 0 0 0 22 23 1 0 0 0 0 5 4 1 0 0 0 0 23 25 1 0 0 0 0 42 41 1 0 0 0 0 41 39 1 0 0 0 0 39 38 1 0 0 0 0 38 37 2 0 0 0 0 42 43 2 0 0 0 0 25 26 1 0 0 0 0 39 40 1 0 0 0 0 4 3 1 0 0 0 0 23 24 1 0 0 0 0 22 44 1 0 0 0 0 26 27 1 0 0 0 0 9 7 1 0 0 0 0 27 28 1 0 0 0 0 3 2 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 28 29 1 0 0 0 0 14 13 1 0 0 0 0 15 16 1 0 0 0 0 29 30 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 12 11 1 0 0 0 0 17 18 1 0 0 0 0 15 14 1 0 0 0 0 19 44 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 13 66 1 0 0 0 0 13 67 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 11 62 1 0 0 0 0 11 63 1 0 0 0 0 9 60 1 6 0 0 0 7 58 1 1 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 10 61 1 0 0 0 0 8 59 1 0 0 0 0 22 81 1 6 0 0 0 23 82 1 1 0 0 0 25 84 1 0 0 0 0 25 85 1 0 0 0 0 26 86 1 0 0 0 0 26 87 1 0 0 0 0 27 88 1 0 0 0 0 27 89 1 0 0 0 0 28 90 1 0 0 0 0 28 91 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 30 94 1 0 0 0 0 30 95 1 0 0 0 0 31 96 1 0 0 0 0 31 97 1 0 0 0 0 32 98 1 0 0 0 0 32 99 1 0 0 0 0 33100 1 0 0 0 0 33101 1 0 0 0 0 34102 1 0 0 0 0 34103 1 0 0 0 0 35104 1 0 0 0 0 35105 1 0 0 0 0 36106 1 0 0 0 0 36107 1 0 0 0 0 39109 1 6 0 0 0 38108 1 0 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 40112 1 0 0 0 0 24 83 1 0 0 0 0 19 76 1 1 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 21 79 1 0 0 0 0 21 80 1 0 0 0 0 15 70 1 0 0 0 0 15 71 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 17 74 1 1 0 0 0 18 75 1 0 0 0 0 M END > <DATABASE_ID> NP0033725 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@]([H])(O[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])C1=C([H])[C@@]([H])(OC1=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1 > <INCHI_KEY> NNWVJTKJMJKOEU-XOTOMLERSA-N > <FORMULA> C37H68O7 > <MOLECULAR_WEIGHT> 624.944 > <EXACT_MASS> 624.49650453 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 112 > <JCHEM_AVERAGE_POLARIZABILITY> 74.31490104330311 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R,8R,9R)-1,8,9-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-methyl-2,5-dihydrofuran-2-one > <ALOGPS_LOGP> 6.89 > <JCHEM_LOGP> 8.907206887999997 > <ALOGPS_LOGS> -5.74 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.750446341211344 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.231021007518617 > <JCHEM_PKA_STRONGEST_BASIC> -3.144019256576372 > <JCHEM_POLAR_SURFACE_AREA> 116.45 > <JCHEM_REFRACTIVITY> 178.2372 > <JCHEM_ROTATABLE_BOND_COUNT> 28 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.14e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R,8R,9R)-1,8,9-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-methyl-5H-furan-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0033725 (squafosacin B)RDKit 3D 112113 0 0 0 0 0 0 0 0999 V2000 3.8589 0.8092 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 1.3595 -2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 2.4601 -1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 2.0712 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 0.8406 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7695 0.6375 1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -0.5647 2.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8999 -0.3994 2.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 -1.9410 1.9009 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9459 -2.9314 2.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 -2.2862 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -3.7347 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 -4.2188 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -3.4361 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 -3.9743 -2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -4.0021 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 -2.6216 -1.8555 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2210 -1.8186 -3.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 -2.7070 -1.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8138 -1.3805 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -1.5120 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -2.1781 -2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5555 -2.9287 -2.8747 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4592 -3.3313 -4.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -2.1256 -2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 -0.8093 -3.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2306 -0.0872 -3.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 0.2748 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 1.0504 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 2.3753 -1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 3.1887 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 2.4803 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 3.3906 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 2.6496 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 3.5431 1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 4.1725 2.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 3.2015 3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 3.0798 4.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 1.9771 5.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2696 2.4437 6.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 1.4628 5.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 2.1684 4.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 1.9576 4.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 -3.1017 -2.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 0.2894 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.0905 -3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 1.6106 -3.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 1.7674 -3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 0.5440 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 3.3233 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 2.8035 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 2.9306 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 1.8995 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 0.9577 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 -0.0450 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 0.5495 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 1.5415 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -0.5948 3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 0.4586 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 -1.9859 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -2.5363 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -2.1259 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 -1.6022 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9321 -4.4045 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -3.8466 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 -4.1822 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -5.2759 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -2.3746 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -3.4899 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -3.3739 -3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -4.9951 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -4.6929 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 -4.4199 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 -2.1257 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -2.1738 -3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -3.4688 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -0.5309 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -1.2246 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -2.1619 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -0.5499 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -1.4480 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 -3.8512 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -4.0199 -4.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 -2.7442 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 -1.9318 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 -1.0103 -4.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -0.1369 -3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9826 -0.7124 -3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 0.8258 -4.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0562 -0.6437 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6775 0.8608 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 0.4125 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3056 1.2514 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7608 2.1961 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 2.9831 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9975 3.4205 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 4.1471 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 2.1519 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 1.5849 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 3.7415 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 4.2745 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 1.7926 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 2.2339 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 2.9528 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 4.3490 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 4.7477 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 4.9052 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 3.6973 4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.1852 5.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 3.1987 7.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 2.8659 6.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 1.6051 7.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 30 31 1 0 2 1 1 0 31 32 1 0 7 6 1 0 32 33 1 0 9 10 1 0 33 34 1 0 13 12 1 0 34 35 1 0 7 8 1 0 35 36 1 0 6 5 1 0 36 37 1 0 37 42 1 0 11 9 1 0 22 23 1 0 5 4 1 0 23 25 1 0 42 41 1 0 41 39 1 0 39 38 1 0 38 37 2 0 42 43 2 0 25 26 1 0 39 40 1 0 4 3 1 0 23 24 1 0 22 44 1 0 26 27 1 0 9 7 1 0 27 28 1 0 3 2 1 0 19 20 1 0 20 21 1 0 21 22 1 0 28 29 1 0 14 13 1 0 15 16 1 0 29 30 1 0 16 17 1 0 17 19 1 0 12 11 1 0 17 18 1 0 15 14 1 0 19 44 1 0 14 68 1 0 14 69 1 0 13 66 1 0 13 67 1 0 12 64 1 0 12 65 1 0 11 62 1 0 11 63 1 0 9 60 1 6 7 58 1 1 6 56 1 0 6 57 1 0 5 54 1 0 5 55 1 0 4 52 1 0 4 53 1 0 3 50 1 0 3 51 1 0 2 48 1 0 2 49 1 0 1 45 1 0 1 46 1 0 1 47 1 0 10 61 1 0 8 59 1 0 22 81 1 6 23 82 1 1 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 39109 1 6 38108 1 0 40110 1 0 40111 1 0 40112 1 0 24 83 1 0 19 76 1 1 20 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 1 18 75 1 0 M END PDB for NP0033725 (squafosacin B)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 3.859 0.809 -3.127 0.00 0.00 C+0 HETATM 2 C UNK 0 2.556 1.359 -2.569 0.00 0.00 C+0 HETATM 3 C UNK 0 2.749 2.460 -1.526 0.00 0.00 C+0 HETATM 4 C UNK 0 3.564 2.071 -0.290 0.00 0.00 C+0 HETATM 5 C UNK 0 3.027 0.841 0.447 0.00 0.00 C+0 HETATM 6 C UNK 0 3.769 0.638 1.773 0.00 0.00 C+0 HETATM 7 C UNK 0 3.286 -0.565 2.590 0.00 0.00 C+0 HETATM 8 O UNK 0 1.900 -0.399 2.934 0.00 0.00 O+0 HETATM 9 C UNK 0 3.407 -1.941 1.901 0.00 0.00 C+0 HETATM 10 O UNK 0 2.946 -2.931 2.833 0.00 0.00 O+0 HETATM 11 C UNK 0 4.830 -2.286 1.451 0.00 0.00 C+0 HETATM 12 C UNK 0 5.027 -3.735 0.979 0.00 0.00 C+0 HETATM 13 C UNK 0 4.063 -4.219 -0.109 0.00 0.00 C+0 HETATM 14 C UNK 0 4.174 -3.436 -1.419 0.00 0.00 C+0 HETATM 15 C UNK 0 3.253 -3.974 -2.524 0.00 0.00 C+0 HETATM 16 C UNK 0 1.754 -4.002 -2.184 0.00 0.00 C+0 HETATM 17 C UNK 0 1.173 -2.622 -1.855 0.00 0.00 C+0 HETATM 18 O UNK 0 1.221 -1.819 -3.040 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.277 -2.707 -1.357 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.814 -1.381 -0.836 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.287 -1.512 -1.125 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.268 -2.178 -2.490 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.555 -2.929 -2.875 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.459 -3.331 -4.248 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.854 -2.126 -2.698 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.879 -0.809 -3.485 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.231 -0.087 -3.437 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.758 0.275 -2.044 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.795 1.050 -1.140 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.318 2.375 -1.739 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.436 3.189 -0.784 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.129 2.480 -0.418 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.197 3.391 0.386 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.917 2.650 0.779 0.00 0.00 C+0 HETATM 35 C UNK 0 0.116 3.543 1.473 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.330 4.173 2.798 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.786 3.201 3.827 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.977 3.080 4.413 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.976 1.977 5.397 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.270 2.444 6.813 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.644 1.463 5.335 0.00 0.00 O+0 HETATM 42 C UNK 0 0.074 2.168 4.418 0.00 0.00 C+0 HETATM 43 O UNK 0 1.239 1.958 4.130 0.00 0.00 O+0 HETATM 44 O UNK 0 -1.151 -3.102 -2.440 0.00 0.00 O+0 HETATM 45 H UNK 0 4.438 0.289 -2.358 0.00 0.00 H+0 HETATM 46 H UNK 0 3.651 0.091 -3.926 0.00 0.00 H+0 HETATM 47 H UNK 0 4.477 1.611 -3.544 0.00 0.00 H+0 HETATM 48 H UNK 0 1.965 1.767 -3.398 0.00 0.00 H+0 HETATM 49 H UNK 0 1.965 0.544 -2.142 0.00 0.00 H+0 HETATM 50 H UNK 0 3.231 3.323 -2.002 0.00 0.00 H+0 HETATM 51 H UNK 0 1.759 2.804 -1.203 0.00 0.00 H+0 HETATM 52 H UNK 0 3.569 2.931 0.392 0.00 0.00 H+0 HETATM 53 H UNK 0 4.609 1.900 -0.574 0.00 0.00 H+0 HETATM 54 H UNK 0 1.954 0.958 0.634 0.00 0.00 H+0 HETATM 55 H UNK 0 3.153 -0.045 -0.183 0.00 0.00 H+0 HETATM 56 H UNK 0 4.846 0.550 1.585 0.00 0.00 H+0 HETATM 57 H UNK 0 3.631 1.542 2.380 0.00 0.00 H+0 HETATM 58 H UNK 0 3.832 -0.595 3.540 0.00 0.00 H+0 HETATM 59 H UNK 0 1.828 0.459 3.409 0.00 0.00 H+0 HETATM 60 H UNK 0 2.717 -1.986 1.053 0.00 0.00 H+0 HETATM 61 H UNK 0 2.141 -2.536 3.227 0.00 0.00 H+0 HETATM 62 H UNK 0 5.518 -2.126 2.292 0.00 0.00 H+0 HETATM 63 H UNK 0 5.146 -1.602 0.656 0.00 0.00 H+0 HETATM 64 H UNK 0 4.932 -4.404 1.843 0.00 0.00 H+0 HETATM 65 H UNK 0 6.058 -3.847 0.622 0.00 0.00 H+0 HETATM 66 H UNK 0 3.039 -4.182 0.277 0.00 0.00 H+0 HETATM 67 H UNK 0 4.278 -5.276 -0.310 0.00 0.00 H+0 HETATM 68 H UNK 0 3.965 -2.375 -1.252 0.00 0.00 H+0 HETATM 69 H UNK 0 5.208 -3.490 -1.780 0.00 0.00 H+0 HETATM 70 H UNK 0 3.408 -3.374 -3.429 0.00 0.00 H+0 HETATM 71 H UNK 0 3.566 -4.995 -2.776 0.00 0.00 H+0 HETATM 72 H UNK 0 1.579 -4.693 -1.352 0.00 0.00 H+0 HETATM 73 H UNK 0 1.230 -4.420 -3.053 0.00 0.00 H+0 HETATM 74 H UNK 0 1.775 -2.126 -1.091 0.00 0.00 H+0 HETATM 75 H UNK 0 0.515 -2.174 -3.617 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.366 -3.469 -0.573 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.403 -0.531 -1.394 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.592 -1.225 0.224 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.756 -2.162 -0.377 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.802 -0.550 -1.123 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.014 -1.448 -3.269 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.617 -3.851 -2.284 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.129 -4.020 -4.395 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.694 -2.744 -3.040 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.016 -1.932 -1.632 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.646 -1.010 -4.538 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.095 -0.137 -3.123 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.983 -0.712 -3.935 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.155 0.826 -4.040 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.056 -0.644 -1.524 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.678 0.861 -2.168 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.941 0.413 -0.899 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.306 1.251 -0.190 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.761 2.196 -2.665 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.191 2.983 -2.007 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.997 3.421 0.129 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.205 4.147 -1.265 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.619 2.152 -1.332 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.345 1.585 0.175 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.721 3.741 1.282 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.943 4.274 -0.212 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.164 1.793 1.417 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.453 2.234 -0.124 0.00 0.00 H+0 HETATM 104 H UNK 0 1.023 2.953 1.645 0.00 0.00 H+0 HETATM 105 H UNK 0 0.408 4.349 0.788 0.00 0.00 H+0 HETATM 106 H UNK 0 0.510 4.748 3.209 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.122 4.905 2.601 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.838 3.697 4.201 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.672 1.185 5.101 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.547 3.199 7.144 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.276 2.866 6.894 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.186 1.605 7.513 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 49 CONECT 3 4 2 50 51 CONECT 4 5 3 52 53 CONECT 5 6 4 54 55 CONECT 6 7 5 56 57 CONECT 7 6 8 9 58 CONECT 8 7 59 CONECT 9 10 11 7 60 CONECT 10 9 61 CONECT 11 9 12 62 63 CONECT 12 13 11 64 65 CONECT 13 12 14 66 67 CONECT 14 13 15 68 69 CONECT 15 16 14 70 71 CONECT 16 15 17 72 73 CONECT 17 16 19 18 74 CONECT 18 17 75 CONECT 19 20 17 44 76 CONECT 20 19 21 77 78 CONECT 21 20 22 79 80 CONECT 22 23 44 21 81 CONECT 23 22 25 24 82 CONECT 24 23 83 CONECT 25 23 26 84 85 CONECT 26 25 27 86 87 CONECT 27 26 28 88 89 CONECT 28 27 29 90 91 CONECT 29 28 30 92 93 CONECT 30 31 29 94 95 CONECT 31 30 32 96 97 CONECT 32 31 33 98 99 CONECT 33 32 34 100 101 CONECT 34 33 35 102 103 CONECT 35 34 36 104 105 CONECT 36 35 37 106 107 CONECT 37 36 42 38 CONECT 38 39 37 108 CONECT 39 41 38 40 109 CONECT 40 39 110 111 112 CONECT 41 42 39 CONECT 42 37 41 43 CONECT 43 42 CONECT 44 22 19 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 4 CONECT 54 5 CONECT 55 5 CONECT 56 6 CONECT 57 6 CONECT 58 7 CONECT 59 8 CONECT 60 9 CONECT 61 10 CONECT 62 11 CONECT 63 11 CONECT 64 12 CONECT 65 12 CONECT 66 13 CONECT 67 13 CONECT 68 14 CONECT 69 14 CONECT 70 15 CONECT 71 15 CONECT 72 16 CONECT 73 16 CONECT 74 17 CONECT 75 18 CONECT 76 19 CONECT 77 20 CONECT 78 20 CONECT 79 21 CONECT 80 21 CONECT 81 22 CONECT 82 23 CONECT 83 24 CONECT 84 25 CONECT 85 25 CONECT 86 26 CONECT 87 26 CONECT 88 27 CONECT 89 27 CONECT 90 28 CONECT 91 28 CONECT 92 29 CONECT 93 29 CONECT 94 30 CONECT 95 30 CONECT 96 31 CONECT 97 31 CONECT 98 32 CONECT 99 32 CONECT 100 33 CONECT 101 33 CONECT 102 34 CONECT 103 34 CONECT 104 35 CONECT 105 35 CONECT 106 36 CONECT 107 36 CONECT 108 38 CONECT 109 39 CONECT 110 40 CONECT 111 40 CONECT 112 40 MASTER 0 0 0 0 0 0 0 0 112 0 226 0 END SMILES for NP0033725 (squafosacin B)[H]O[C@]([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@]([H])(O[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])C1=C([H])[C@@]([H])(OC1=O)C([H])([H])[H] INCHI for NP0033725 (squafosacin B)InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1 3D Structure for NP0033725 (squafosacin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H68O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.9440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.49650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R,8R,9R)-1,8,9-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-methyl-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S)-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R,8R,9R)-1,8,9-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-5-methyl-5H-furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@]([H])(O[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])C1=C([H])[C@@]([H])(OC1=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NNWVJTKJMJKOEU-XOTOMLERSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|