Showing NP-Card for ximaolide C (NP0033105)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 23:44:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:02:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0033105 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | ximaolide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | ximaolide C is found in Sarcophyton tortuosum. It was first documented in 2007 (Jia, R., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0033105 (ximaolide C)Mrv1652306202101443D 113116 0 0 0 0 999 V2000 2.9780 0.3206 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 0.2727 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 0.5524 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 0.7569 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 0.4968 -0.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7406 1.2956 0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2407 2.6244 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 3.0193 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 3.4369 1.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7787 3.6028 2.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7501 4.4590 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 2.2390 3.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 4.7170 0.6139 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5012 5.7881 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 6.1503 1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 6.4593 -0.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3014 7.9779 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 5.9584 -1.4216 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0643 6.1206 -2.9430 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2329 5.3941 -3.6195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9251 3.9507 -4.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9832 3.5389 -5.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 2.9115 -2.9497 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4944 2.4882 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 3.3208 -2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.9887 -2.3813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1492 0.6890 -3.0678 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9285 -0.5162 -2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 -0.6753 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -1.3147 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 -2.5499 -1.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8879 -3.2417 -2.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 -2.1598 0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6150 -3.2915 1.0791 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1977 -4.4892 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 -2.5903 2.0873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -3.6976 2.0488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8182 -4.6740 3.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4612 -5.2524 3.5091 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7819 -5.3549 2.1392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1636 -6.6797 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -4.3038 1.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -5.2167 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2251 -4.2762 3.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -4.8179 0.8168 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5046 -3.2983 0.5921 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6434 -2.9019 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -3.6177 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.9477 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -1.0311 -0.8834 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6281 -0.4424 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 0.1099 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 1.3173 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 0.6895 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 1.4981 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 2.8479 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 4.0777 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 5.4821 3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 4.0320 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 4.5242 4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.6297 3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 2.3651 4.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 1.6782 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 4.4332 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 5.1973 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 6.1833 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 8.3006 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 8.3324 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 8.4756 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 4.9113 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 6.4907 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 7.1915 -3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 5.7948 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 5.4105 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 5.9859 -4.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 3.9513 -4.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 3.5228 -4.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.5420 -5.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 4.2348 -5.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 3.2699 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 2.0100 -3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 0.4564 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 1.5527 -2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.5742 -4.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 -1.2357 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 0.3038 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -1.1698 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -3.2501 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -3.3726 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -1.3545 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 -1.7345 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 -4.1664 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -5.2043 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -5.0374 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -2.7871 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -4.1850 4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -5.4731 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -6.2082 4.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -4.5415 4.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 -7.5409 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -6.7167 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -6.8009 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -6.1867 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -4.7176 4.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -5.2988 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -5.2253 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -2.8057 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -2.9255 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -3.5442 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -3.1913 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -4.6752 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -1.7727 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -1.2859 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 43 45 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 5 6 1 0 0 0 0 45 46 1 0 0 0 0 14 15 2 0 0 0 0 31 33 1 0 0 0 0 24 25 2 0 0 0 0 33 34 1 0 0 0 0 16 17 1 0 0 0 0 34 37 1 0 0 0 0 21 22 1 0 0 0 0 5 26 1 0 0 0 0 18 19 1 0 0 0 0 30 31 1 0 0 0 0 47 49 2 0 0 0 0 47 48 1 0 0 0 0 5 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 18 16 1 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 3 2 1 0 0 0 0 50 30 1 0 0 0 0 2 1 1 0 0 0 0 43 40 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 1 0 0 0 37 38 1 0 0 0 0 43 44 1 0 0 0 0 19 20 1 0 0 0 0 31 32 1 0 0 0 0 20 21 1 0 0 0 0 34 35 1 0 0 0 0 21 23 1 0 0 0 0 40 41 1 6 0 0 0 38 39 1 0 0 0 0 50113 1 1 0 0 0 39 40 1 0 0 0 0 26 82 1 6 0 0 0 34 36 1 1 0 0 0 13 9 1 0 0 0 0 37 42 1 0 0 0 0 40 42 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 50 49 1 0 0 0 0 10 11 1 0 0 0 0 47 46 1 0 0 0 0 10 12 1 0 0 0 0 49112 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 43103 1 1 0 0 0 38 96 1 0 0 0 0 38 97 1 0 0 0 0 39 98 1 0 0 0 0 39 99 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 48111 1 0 0 0 0 31 88 1 1 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 37 95 1 1 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 16 66 1 6 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 6 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 9 56 1 1 0 0 0 23 80 1 0 0 0 0 23 81 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 44104 1 0 0 0 0 32 89 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 41102 1 0 0 0 0 10 57 1 6 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 M END 3D MOL for NP0033105 (ximaolide C)RDKit 3D 113116 0 0 0 0 0 0 0 0999 V2000 2.9780 0.3206 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 0.2727 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 0.5524 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 0.7569 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 0.4968 -0.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7406 1.2956 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 2.6244 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 3.0193 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 3.4369 1.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7787 3.6028 2.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7501 4.4590 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 2.2390 3.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 4.7170 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 5.7881 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 6.1503 1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 6.4593 -0.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3014 7.9779 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 5.9584 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 6.1206 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 5.3941 -3.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 3.9507 -4.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9832 3.5389 -5.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 2.9115 -2.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 2.4882 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 3.3208 -2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.9887 -2.3813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1492 0.6890 -3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -0.5162 -2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 -0.6753 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -1.3147 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 -2.5499 -1.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8879 -3.2417 -2.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 -2.1598 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 -3.2915 1.0791 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1977 -4.4892 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 -2.5903 2.0873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -3.6976 2.0488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8182 -4.6740 3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 -5.2524 3.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -5.3549 2.1392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1636 -6.6797 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -4.3038 1.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -5.2167 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2251 -4.2762 3.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -4.8179 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -3.2983 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -2.9019 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -3.6177 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.9477 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -1.0311 -0.8834 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6281 -0.4424 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 0.1099 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 1.3173 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 0.6895 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 1.4981 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 2.8479 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 4.0777 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 5.4821 3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 4.0320 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 4.5242 4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.6297 3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 2.3651 4.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 1.6782 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 4.4332 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 5.1973 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 6.1833 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 8.3006 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 8.3324 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 8.4756 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 4.9113 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 6.4907 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 7.1915 -3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 5.7948 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 5.4105 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 5.9859 -4.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 3.9513 -4.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 3.5228 -4.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.5420 -5.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 4.2348 -5.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 3.2699 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 2.0100 -3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 0.4564 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 1.5527 -2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.5742 -4.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 -1.2357 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 0.3038 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -1.1698 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -3.2501 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -3.3726 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -1.3545 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 -1.7345 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 -4.1664 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -5.2043 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -5.0374 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -2.7871 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -4.1850 4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -5.4731 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -6.2082 4.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -4.5415 4.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 -7.5409 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -6.7167 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -6.8009 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -6.1867 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -4.7176 4.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -5.2988 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -5.2253 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -2.8057 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -2.9255 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -3.5442 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -3.1913 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -4.6752 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -1.7727 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -1.2859 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 43 45 1 0 23 24 1 0 24 26 1 0 5 6 1 0 45 46 1 0 14 15 2 0 31 33 1 0 24 25 2 0 33 34 1 0 16 17 1 0 34 37 1 0 21 22 1 0 5 26 1 0 18 19 1 0 30 31 1 0 47 49 2 0 47 48 1 0 5 50 1 0 26 27 1 0 27 28 1 0 28 30 2 0 18 16 1 0 28 29 1 0 13 14 1 0 14 16 1 0 3 2 1 0 50 30 1 0 2 1 1 0 43 40 1 0 3 4 2 0 5 3 1 1 37 38 1 0 43 44 1 0 19 20 1 0 31 32 1 0 20 21 1 0 34 35 1 0 21 23 1 0 40 41 1 6 38 39 1 0 50113 1 1 39 40 1 0 26 82 1 6 34 36 1 1 13 9 1 0 37 42 1 0 40 42 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 50 49 1 0 10 11 1 0 47 46 1 0 10 12 1 0 49112 1 0 45105 1 0 45106 1 0 46107 1 0 46108 1 0 43103 1 1 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 48109 1 0 48110 1 0 48111 1 0 31 88 1 1 33 90 1 0 33 91 1 0 37 95 1 1 18 70 1 0 18 71 1 0 16 66 1 6 19 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 6 13 64 1 0 13 65 1 0 9 56 1 1 23 80 1 0 23 81 1 0 6 54 1 0 6 55 1 0 17 67 1 0 17 68 1 0 17 69 1 0 22 77 1 0 22 78 1 0 22 79 1 0 27 83 1 0 27 84 1 0 29 85 1 0 29 86 1 0 29 87 1 0 1 51 1 0 1 52 1 0 1 53 1 0 44104 1 0 32 89 1 0 35 92 1 0 35 93 1 0 35 94 1 0 41100 1 0 41101 1 0 41102 1 0 10 57 1 6 11 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 12 63 1 0 M END 3D SDF for NP0033105 (ximaolide C)Mrv1652306202101443D 113116 0 0 0 0 999 V2000 2.9780 0.3206 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 0.2727 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 0.5524 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 0.7569 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 0.4968 -0.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7406 1.2956 0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2407 2.6244 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 3.0193 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 3.4369 1.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7787 3.6028 2.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7501 4.4590 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 2.2390 3.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 4.7170 0.6139 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5012 5.7881 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 6.1503 1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 6.4593 -0.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3014 7.9779 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 5.9584 -1.4216 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0643 6.1206 -2.9430 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2329 5.3941 -3.6195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9251 3.9507 -4.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9832 3.5389 -5.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 2.9115 -2.9497 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4944 2.4882 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 3.3208 -2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.9887 -2.3813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1492 0.6890 -3.0678 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9285 -0.5162 -2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 -0.6753 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -1.3147 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 -2.5499 -1.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8879 -3.2417 -2.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 -2.1598 0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6150 -3.2915 1.0791 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1977 -4.4892 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 -2.5903 2.0873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -3.6976 2.0488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8182 -4.6740 3.1679 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4612 -5.2524 3.5091 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7819 -5.3549 2.1392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1636 -6.6797 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -4.3038 1.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -5.2167 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2251 -4.2762 3.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -4.8179 0.8168 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5046 -3.2983 0.5921 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6434 -2.9019 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -3.6177 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.9477 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -1.0311 -0.8834 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6281 -0.4424 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 0.1099 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 1.3173 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 0.6895 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 1.4981 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 2.8479 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 4.0777 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 5.4821 3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 4.0320 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 4.5242 4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.6297 3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 2.3651 4.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 1.6782 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 4.4332 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 5.1973 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 6.1833 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 8.3006 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 8.3324 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 8.4756 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 4.9113 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 6.4907 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 7.1915 -3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 5.7948 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 5.4105 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 5.9859 -4.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 3.9513 -4.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 3.5228 -4.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.5420 -5.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 4.2348 -5.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 3.2699 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 2.0100 -3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 0.4564 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 1.5527 -2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.5742 -4.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 -1.2357 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 0.3038 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -1.1698 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -3.2501 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -3.3726 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -1.3545 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 -1.7345 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 -4.1664 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -5.2043 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -5.0374 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -2.7871 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -4.1850 4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -5.4731 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -6.2082 4.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -4.5415 4.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 -7.5409 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -6.7167 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -6.8009 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -6.1867 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -4.7176 4.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -5.2988 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -5.2253 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -2.8057 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -2.9255 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -3.5442 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -3.1913 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -4.6752 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -1.7727 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -1.2859 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 43 45 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 5 6 1 0 0 0 0 45 46 1 0 0 0 0 14 15 2 0 0 0 0 31 33 1 0 0 0 0 24 25 2 0 0 0 0 33 34 1 0 0 0 0 16 17 1 0 0 0 0 34 37 1 0 0 0 0 21 22 1 0 0 0 0 5 26 1 0 0 0 0 18 19 1 0 0 0 0 30 31 1 0 0 0 0 47 49 2 0 0 0 0 47 48 1 0 0 0 0 5 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 18 16 1 0 0 0 0 28 29 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 3 2 1 0 0 0 0 50 30 1 0 0 0 0 2 1 1 0 0 0 0 43 40 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 1 0 0 0 37 38 1 0 0 0 0 43 44 1 0 0 0 0 19 20 1 0 0 0 0 31 32 1 0 0 0 0 20 21 1 0 0 0 0 34 35 1 0 0 0 0 21 23 1 0 0 0 0 40 41 1 6 0 0 0 38 39 1 0 0 0 0 50113 1 1 0 0 0 39 40 1 0 0 0 0 26 82 1 6 0 0 0 34 36 1 1 0 0 0 13 9 1 0 0 0 0 37 42 1 0 0 0 0 40 42 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 50 49 1 0 0 0 0 10 11 1 0 0 0 0 47 46 1 0 0 0 0 10 12 1 0 0 0 0 49112 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 46107 1 0 0 0 0 46108 1 0 0 0 0 43103 1 1 0 0 0 38 96 1 0 0 0 0 38 97 1 0 0 0 0 39 98 1 0 0 0 0 39 99 1 0 0 0 0 48109 1 0 0 0 0 48110 1 0 0 0 0 48111 1 0 0 0 0 31 88 1 1 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 37 95 1 1 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 16 66 1 6 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 20 74 1 0 0 0 0 20 75 1 0 0 0 0 21 76 1 6 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 9 56 1 1 0 0 0 23 80 1 0 0 0 0 23 81 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 17 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 22 77 1 0 0 0 0 22 78 1 0 0 0 0 22 79 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 29 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 44104 1 0 0 0 0 32 89 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 35 94 1 0 0 0 0 41100 1 0 0 0 0 41101 1 0 0 0 0 41102 1 0 0 0 0 10 57 1 6 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 M END > <DATABASE_ID> NP0033105 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(O[C@]([H])(C([H])([H])C2([H])[H])[C@](Cl)(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(48)49-9)17-25(4)13-14-35(47)40(8)16-15-36(50-40)39(7,42)21-34(37)46/h17,23-24,26,28-30,34-36,46-47H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35-,36-,39+,40-,41+/m1/s1 > <INCHI_KEY> RPIADLQRFXRNHC-AEXMJMLMSA-N > <FORMULA> C41H63ClO8 > <MOLECULAR_WEIGHT> 719.4 > <EXACT_MASS> 718.4211467 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 113 > <JCHEM_AVERAGE_POLARIZABILITY> 80.11241351486835 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (1R,2S,4R,8R,11R,15S,18R,21R,22R,23Z,27R,28R)-2-chloro-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate > <ALOGPS_LOGP> 4.65 > <JCHEM_LOGP> 6.8097578946666655 > <ALOGPS_LOGS> -5.85 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.5926334143725 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.870060031839998 > <JCHEM_PKA_STRONGEST_BASIC> -3.005243840006324 > <JCHEM_POLAR_SURFACE_AREA> 127.20000000000002 > <JCHEM_REFRACTIVITY> 196.8565 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.02e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (1R,2S,4R,8R,11R,15S,18R,21R,22R,23Z,27R,28R)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0033105 (ximaolide C)RDKit 3D 113116 0 0 0 0 0 0 0 0999 V2000 2.9780 0.3206 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 0.2727 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 0.5524 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 0.7569 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 0.4968 -0.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7406 1.2956 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 2.6244 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 3.0193 0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 3.4369 1.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7787 3.6028 2.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7501 4.4590 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 2.2390 3.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 4.7170 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 5.7881 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 6.1503 1.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 6.4593 -0.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3014 7.9779 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 5.9584 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 6.1206 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 5.3941 -3.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 3.9507 -4.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9832 3.5389 -5.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 2.9115 -2.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 2.4882 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 3.3208 -2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 0.9887 -2.3813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1492 0.6890 -3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 -0.5162 -2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 -0.6753 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 -1.3147 -1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 -2.5499 -1.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8879 -3.2417 -2.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 -2.1598 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 -3.2915 1.0791 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1977 -4.4892 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9633 -2.5903 2.0873 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -3.6976 2.0488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8182 -4.6740 3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 -5.2524 3.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -5.3549 2.1392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1636 -6.6797 1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -4.3038 1.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7763 -5.2167 2.1763 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2251 -4.2762 3.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -4.8179 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -3.2983 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -2.9019 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -3.6177 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 -1.9477 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -1.0311 -0.8834 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6281 -0.4424 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 0.1099 2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 1.3173 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 0.6895 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 1.4981 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 2.8479 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 4.0777 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 5.4821 3.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 4.0320 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 4.5242 4.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.6297 3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 2.3651 4.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 1.6782 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 4.4332 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 5.1973 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 6.1833 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 8.3006 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 8.3324 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2441 8.4756 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 4.9113 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 6.4907 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 7.1915 -3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 5.7948 -3.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 5.4105 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 5.9859 -4.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 3.9513 -4.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 3.5228 -4.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.5420 -5.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 4.2348 -5.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 3.2699 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 2.0100 -3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 0.4564 -2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 1.5527 -2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.5742 -4.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 -1.2357 -2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 0.3038 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -1.1698 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -3.2501 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -3.3726 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -1.3545 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 -1.7345 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 -4.1664 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -5.2043 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 -5.0374 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -2.7871 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -4.1850 4.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -5.4731 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -6.2082 4.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -4.5415 4.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 -7.5409 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -6.7167 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -6.8009 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -6.1867 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -4.7176 4.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -5.2988 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -5.2253 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -2.8057 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -2.9255 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -3.5442 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -3.1913 -2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -4.6752 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -1.7727 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -1.2859 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 43 45 1 0 23 24 1 0 24 26 1 0 5 6 1 0 45 46 1 0 14 15 2 0 31 33 1 0 24 25 2 0 33 34 1 0 16 17 1 0 34 37 1 0 21 22 1 0 5 26 1 0 18 19 1 0 30 31 1 0 47 49 2 0 47 48 1 0 5 50 1 0 26 27 1 0 27 28 1 0 28 30 2 0 18 16 1 0 28 29 1 0 13 14 1 0 14 16 1 0 3 2 1 0 50 30 1 0 2 1 1 0 43 40 1 0 3 4 2 0 5 3 1 1 37 38 1 0 43 44 1 0 19 20 1 0 31 32 1 0 20 21 1 0 34 35 1 0 21 23 1 0 40 41 1 6 38 39 1 0 50113 1 1 39 40 1 0 26 82 1 6 34 36 1 1 13 9 1 0 37 42 1 0 40 42 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 50 49 1 0 10 11 1 0 47 46 1 0 10 12 1 0 49112 1 0 45105 1 0 45106 1 0 46107 1 0 46108 1 0 43103 1 1 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 48109 1 0 48110 1 0 48111 1 0 31 88 1 1 33 90 1 0 33 91 1 0 37 95 1 1 18 70 1 0 18 71 1 0 16 66 1 6 19 72 1 0 19 73 1 0 20 74 1 0 20 75 1 0 21 76 1 6 13 64 1 0 13 65 1 0 9 56 1 1 23 80 1 0 23 81 1 0 6 54 1 0 6 55 1 0 17 67 1 0 17 68 1 0 17 69 1 0 22 77 1 0 22 78 1 0 22 79 1 0 27 83 1 0 27 84 1 0 29 85 1 0 29 86 1 0 29 87 1 0 1 51 1 0 1 52 1 0 1 53 1 0 44104 1 0 32 89 1 0 35 92 1 0 35 93 1 0 35 94 1 0 41100 1 0 41101 1 0 41102 1 0 10 57 1 6 11 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 12 63 1 0 M END PDB for NP0033105 (ximaolide C)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 2.978 0.321 1.585 0.00 0.00 C+0 HETATM 2 O UNK 0 1.681 0.273 0.991 0.00 0.00 O+0 HETATM 3 C UNK 0 1.673 0.552 -0.345 0.00 0.00 C+0 HETATM 4 O UNK 0 2.674 0.757 -1.021 0.00 0.00 O+0 HETATM 5 C UNK 0 0.245 0.497 -0.904 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.741 1.296 0.010 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.241 2.624 0.576 0.00 0.00 C+0 HETATM 8 O UNK 0 0.910 3.019 0.402 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.247 3.437 1.393 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.779 3.603 2.860 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.750 4.459 3.679 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.627 2.239 3.551 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.587 4.717 0.614 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.501 5.788 0.545 0.00 0.00 C+0 HETATM 15 O UNK 0 0.120 6.150 1.545 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.276 6.459 -0.810 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.301 7.978 -0.653 0.00 0.00 C+0 HETATM 18 C UNK 0 1.039 5.958 -1.422 0.00 0.00 C+0 HETATM 19 C UNK 0 1.064 6.121 -2.943 0.00 0.00 C+0 HETATM 20 C UNK 0 2.233 5.394 -3.619 0.00 0.00 C+0 HETATM 21 C UNK 0 1.925 3.951 -4.089 0.00 0.00 C+0 HETATM 22 C UNK 0 2.983 3.539 -5.126 0.00 0.00 C+0 HETATM 23 C UNK 0 1.905 2.912 -2.950 0.00 0.00 C+0 HETATM 24 C UNK 0 0.494 2.488 -2.555 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.399 3.321 -2.372 0.00 0.00 O+0 HETATM 26 C UNK 0 0.205 0.989 -2.381 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.149 0.689 -3.068 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.929 -0.516 -2.580 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.254 -0.675 -3.287 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.485 -1.315 -1.581 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.193 -2.550 -1.016 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.888 -3.242 -2.049 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.167 -2.160 0.110 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.615 -3.292 1.079 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.198 -4.489 0.319 0.00 0.00 C+0 HETATM 36 Cl UNK 0 -4.963 -2.590 2.087 0.00 0.00 Cl+0 HETATM 37 C UNK 0 -2.468 -3.698 2.049 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.818 -4.674 3.168 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.461 -5.252 3.509 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.782 -5.355 2.139 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.164 -6.680 1.451 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.370 -4.304 1.344 0.00 0.00 O+0 HETATM 43 C UNK 0 0.776 -5.217 2.176 0.00 0.00 C+0 HETATM 44 O UNK 0 1.225 -4.276 3.158 0.00 0.00 O+0 HETATM 45 C UNK 0 1.392 -4.818 0.817 0.00 0.00 C+0 HETATM 46 C UNK 0 1.505 -3.298 0.592 0.00 0.00 C+0 HETATM 47 C UNK 0 1.643 -2.902 -0.869 0.00 0.00 C+0 HETATM 48 C UNK 0 2.731 -3.618 -1.634 0.00 0.00 C+0 HETATM 49 C UNK 0 0.912 -1.948 -1.486 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.152 -1.031 -0.883 0.00 0.00 C+0 HETATM 51 H UNK 0 3.628 -0.442 1.145 0.00 0.00 H+0 HETATM 52 H UNK 0 2.869 0.110 2.652 0.00 0.00 H+0 HETATM 53 H UNK 0 3.416 1.317 1.471 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.995 0.690 0.889 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.680 1.498 -0.516 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.175 2.848 1.419 0.00 0.00 H+0 HETATM 57 H UNK 0 0.209 4.078 2.883 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.811 5.482 3.298 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.759 4.032 3.668 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.424 4.524 4.723 0.00 0.00 H+0 HETATM 61 H UNK 0 0.142 1.630 3.066 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.326 2.365 4.597 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.567 1.678 3.535 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.857 4.433 -0.410 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.477 5.197 1.037 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.117 6.183 -1.458 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.227 8.301 -0.164 0.00 0.00 H+0 HETATM 68 H UNK 0 0.535 8.332 -0.040 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.244 8.476 -1.626 0.00 0.00 H+0 HETATM 70 H UNK 0 1.184 4.911 -1.161 0.00 0.00 H+0 HETATM 71 H UNK 0 1.891 6.491 -0.980 0.00 0.00 H+0 HETATM 72 H UNK 0 1.155 7.191 -3.165 0.00 0.00 H+0 HETATM 73 H UNK 0 0.118 5.795 -3.389 0.00 0.00 H+0 HETATM 74 H UNK 0 3.123 5.410 -2.979 0.00 0.00 H+0 HETATM 75 H UNK 0 2.490 5.986 -4.509 0.00 0.00 H+0 HETATM 76 H UNK 0 0.959 3.951 -4.611 0.00 0.00 H+0 HETATM 77 H UNK 0 3.985 3.523 -4.684 0.00 0.00 H+0 HETATM 78 H UNK 0 2.769 2.542 -5.526 0.00 0.00 H+0 HETATM 79 H UNK 0 2.995 4.235 -5.971 0.00 0.00 H+0 HETATM 80 H UNK 0 2.427 3.270 -2.058 0.00 0.00 H+0 HETATM 81 H UNK 0 2.435 2.010 -3.277 0.00 0.00 H+0 HETATM 82 H UNK 0 0.968 0.456 -2.964 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.820 1.553 -2.976 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.965 0.574 -4.145 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.991 -1.236 -2.708 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.710 0.304 -3.473 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.108 -1.170 -4.253 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.437 -3.250 -0.666 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.243 -3.373 -2.766 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.726 -1.355 0.714 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.066 -1.734 -0.359 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.954 -4.166 -0.406 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.686 -5.204 0.990 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.424 -5.037 -0.227 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.059 -2.787 2.509 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.290 -4.185 4.025 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.484 -5.473 2.829 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.523 -6.208 4.038 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.953 -4.542 4.169 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.760 -7.541 1.994 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.797 -6.717 0.420 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.250 -6.801 1.381 0.00 0.00 H+0 HETATM 103 H UNK 0 1.198 -6.187 2.470 0.00 0.00 H+0 HETATM 104 H UNK 0 1.206 -4.718 4.024 0.00 0.00 H+0 HETATM 105 H UNK 0 0.850 -5.299 -0.004 0.00 0.00 H+0 HETATM 106 H UNK 0 2.412 -5.225 0.785 0.00 0.00 H+0 HETATM 107 H UNK 0 0.647 -2.806 1.052 0.00 0.00 H+0 HETATM 108 H UNK 0 2.387 -2.926 1.129 0.00 0.00 H+0 HETATM 109 H UNK 0 3.682 -3.544 -1.097 0.00 0.00 H+0 HETATM 110 H UNK 0 2.887 -3.191 -2.631 0.00 0.00 H+0 HETATM 111 H UNK 0 2.482 -4.675 -1.765 0.00 0.00 H+0 HETATM 112 H UNK 0 1.113 -1.773 -2.543 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.292 -1.286 0.172 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 3 1 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 6 26 50 3 CONECT 6 5 7 54 55 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 13 7 10 56 CONECT 10 9 11 12 57 CONECT 11 10 58 59 60 CONECT 12 10 61 62 63 CONECT 13 14 9 64 65 CONECT 14 15 13 16 CONECT 15 14 CONECT 16 17 18 14 66 CONECT 17 16 67 68 69 CONECT 18 19 16 70 71 CONECT 19 18 20 72 73 CONECT 20 19 21 74 75 CONECT 21 22 20 23 76 CONECT 22 21 77 78 79 CONECT 23 24 21 80 81 CONECT 24 23 26 25 CONECT 25 24 CONECT 26 24 5 27 82 CONECT 27 26 28 83 84 CONECT 28 27 30 29 CONECT 29 28 85 86 87 CONECT 30 31 28 50 CONECT 31 33 30 32 88 CONECT 32 31 89 CONECT 33 31 34 90 91 CONECT 34 33 37 35 36 CONECT 35 34 92 93 94 CONECT 36 34 CONECT 37 34 38 42 95 CONECT 38 37 39 96 97 CONECT 39 38 40 98 99 CONECT 40 43 41 39 42 CONECT 41 40 100 101 102 CONECT 42 37 40 CONECT 43 45 40 44 103 CONECT 44 43 104 CONECT 45 43 46 105 106 CONECT 46 45 47 107 108 CONECT 47 49 48 46 CONECT 48 47 109 110 111 CONECT 49 47 50 112 CONECT 50 5 30 113 49 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 6 CONECT 55 6 CONECT 56 9 CONECT 57 10 CONECT 58 11 CONECT 59 11 CONECT 60 11 CONECT 61 12 CONECT 62 12 CONECT 63 12 CONECT 64 13 CONECT 65 13 CONECT 66 16 CONECT 67 17 CONECT 68 17 CONECT 69 17 CONECT 70 18 CONECT 71 18 CONECT 72 19 CONECT 73 19 CONECT 74 20 CONECT 75 20 CONECT 76 21 CONECT 77 22 CONECT 78 22 CONECT 79 22 CONECT 80 23 CONECT 81 23 CONECT 82 26 CONECT 83 27 CONECT 84 27 CONECT 85 29 CONECT 86 29 CONECT 87 29 CONECT 88 31 CONECT 89 32 CONECT 90 33 CONECT 91 33 CONECT 92 35 CONECT 93 35 CONECT 94 35 CONECT 95 37 CONECT 96 38 CONECT 97 38 CONECT 98 39 CONECT 99 39 CONECT 100 41 CONECT 101 41 CONECT 102 41 CONECT 103 43 CONECT 104 44 CONECT 105 45 CONECT 106 45 CONECT 107 46 CONECT 108 46 CONECT 109 48 CONECT 110 48 CONECT 111 48 CONECT 112 49 CONECT 113 50 MASTER 0 0 0 0 0 0 0 0 113 0 232 0 END SMILES for NP0033105 (ximaolide C)[H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(O[C@]([H])(C([H])([H])C2([H])[H])[C@](Cl)(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0033105 (ximaolide C)InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(48)49-9)17-25(4)13-14-35(47)40(8)16-15-36(50-40)39(7,42)21-34(37)46/h17,23-24,26,28-30,34-36,46-47H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35-,36-,39+,40-,41+/m1/s1 3D Structure for NP0033105 (ximaolide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H63ClO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 719.4000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 718.42115 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (1R,2S,4R,8R,11R,15S,18R,21R,22R,23Z,27R,28R)-2-chloro-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (1R,2S,4R,8R,11R,15S,18R,21R,22R,23Z,27R,28R)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@@]3(C(=O)OC([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]2(O[C@]([H])(C([H])([H])C2([H])[H])[C@](Cl)(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(48)49-9)17-25(4)13-14-35(47)40(8)16-15-36(50-40)39(7,42)21-34(37)46/h17,23-24,26,28-30,34-36,46-47H,10-16,18-22H2,1-9H3/b25-17-/t24-,26+,28-,29+,30-,34-,35-,36-,39+,40-,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RPIADLQRFXRNHC-AEXMJMLMSA-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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