Showing NP-Card for meliatoosenin J (NP0041084)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:05:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:15:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041084 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | meliatoosenin J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | meliatoosenin J is found in Melia toosendan. It was first documented in 2012 (Zhang, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041084 (meliatoosenin J)Mrv1652306212101053D 99105 0 0 0 0 999 V2000 -0.0968 -6.7643 3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -6.6262 4.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2206 -5.7552 4.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2464 -5.9238 5.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -4.2869 4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -3.5682 5.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -3.8907 2.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -2.4896 2.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6257 -2.1232 1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -0.7685 1.0939 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1962 -0.4474 0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9435 -1.4094 -0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2430 -0.9878 -1.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -2.9088 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3331 -3.6056 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -4.9320 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -5.5467 -2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -5.5331 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -3.1372 0.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5131 -2.8392 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -3.8616 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -3.3393 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -5.0345 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -2.2091 1.9981 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8206 -2.4996 3.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -0.7136 1.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0825 0.3108 2.6973 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2490 1.7737 2.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8640 2.3521 1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 3.2333 0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1361 4.6101 1.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4583 5.1332 1.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 5.4951 0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2015 5.0832 -0.7719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9450 5.7390 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 5.9586 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 6.6106 -3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 6.8279 -3.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 6.3132 -3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 3.5063 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5528 2.9244 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 2.9913 -1.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5830 2.9283 -3.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 3.5073 -3.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 3.2598 -5.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 4.1648 -3.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 1.5901 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 1.0047 -1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 1.0276 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1876 2.0815 1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6082 2.5274 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -7.1674 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 -5.8034 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -7.4463 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -7.6316 4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -6.2155 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 -6.0596 3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -5.6734 6.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -6.9563 5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -5.2690 5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 -1.9050 3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -0.6031 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -0.1581 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -1.3172 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -1.6740 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -3.2951 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -6.6293 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -5.3540 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -5.1402 -3.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -4.1866 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -2.8723 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.6222 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -4.1693 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -3.5710 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -2.1513 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 -2.0050 4.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -0.5798 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 0.0708 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.2164 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 2.3785 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 4.5677 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 5.9993 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 5.2819 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 6.5620 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 5.4433 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 5.6701 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 6.9748 -3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 6.4299 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 3.3143 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 1.8369 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 3.1625 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 3.6598 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 2.1848 -5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.6708 -6.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 3.7529 -5.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.9985 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 1.7043 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 3.1759 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 3.0823 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 24 25 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 11 10 1 1 0 0 0 34 40 1 0 0 0 0 50 51 1 1 0 0 0 26 11 1 0 0 0 0 3 2 1 0 0 0 0 34 35 1 0 0 0 0 24 8 1 0 0 0 0 40 41 1 6 0 0 0 35 39 2 0 0 0 0 26 24 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 19 24 1 0 0 0 0 47 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 1 1 0 0 0 0 21 22 1 0 0 0 0 47 42 1 0 0 0 0 21 23 2 0 0 0 0 39 38 1 0 0 0 0 12 13 1 0 0 0 0 38 37 1 0 0 0 0 10 9 1 0 0 0 0 8 9 1 0 0 0 0 37 36 2 0 0 0 0 31 32 1 0 0 0 0 36 35 1 0 0 0 0 47 48 2 0 0 0 0 50 49 1 0 0 0 0 26 77 1 6 0 0 0 50 30 1 0 0 0 0 49 96 1 6 0 0 0 40 42 1 0 0 0 0 8 7 1 0 0 0 0 7 5 1 0 0 0 0 40 30 1 0 0 0 0 14 15 1 0 0 0 0 30 29 1 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 50 28 1 0 0 0 0 15 16 1 0 0 0 0 49 11 1 0 0 0 0 16 18 2 0 0 0 0 26 27 1 0 0 0 0 16 17 1 0 0 0 0 27 28 1 0 0 0 0 42 43 1 0 0 0 0 3 4 1 0 0 0 0 43 44 1 0 0 0 0 28 29 1 0 0 0 0 44 45 1 0 0 0 0 30 31 1 0 0 0 0 44 46 2 0 0 0 0 3 57 1 6 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 8 61 1 1 0 0 0 42 92 1 6 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 1 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 39 88 1 0 0 0 0 37 87 1 0 0 0 0 36 86 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 1 0 0 0 31 81 1 1 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 51 97 1 0 0 0 0 51 98 1 0 0 0 0 51 99 1 0 0 0 0 12 64 1 6 0 0 0 14 66 1 1 0 0 0 19 70 1 1 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 13 65 1 0 0 0 0 32 82 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 45 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 M END 3D MOL for NP0041084 (meliatoosenin J)RDKit 3D 99105 0 0 0 0 0 0 0 0999 V2000 -0.0968 -6.7643 3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -6.6262 4.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 -5.7552 4.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2464 -5.9238 5.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -4.2869 4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -3.5682 5.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -3.8907 2.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -2.4896 2.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6257 -2.1232 1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -0.7685 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 -0.4474 0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9435 -1.4094 -0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2430 -0.9878 -1.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -2.9088 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3331 -3.6056 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -4.9320 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -5.5467 -2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -5.5331 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -3.1372 0.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5131 -2.8392 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -3.8616 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -3.3393 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -5.0345 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -2.2091 1.9981 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8206 -2.4996 3.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -0.7136 1.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0825 0.3108 2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 1.7737 2.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8640 2.3521 1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 3.2333 0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1361 4.6101 1.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4583 5.1332 1.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 5.4951 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 5.0832 -0.7719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9450 5.7390 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 5.9586 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 6.6106 -3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 6.8279 -3.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 6.3132 -3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 3.5063 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5528 2.9244 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 2.9913 -1.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5830 2.9283 -3.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 3.5073 -3.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 3.2598 -5.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 4.1648 -3.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 1.5901 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 1.0047 -1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 1.0276 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1876 2.0815 1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6082 2.5274 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -7.1674 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 -5.8034 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -7.4463 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -7.6316 4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -6.2155 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 -6.0596 3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -5.6734 6.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -6.9563 5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -5.2690 5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 -1.9050 3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -0.6031 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -0.1581 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -1.3172 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -1.6740 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -3.2951 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -6.6293 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -5.3540 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -5.1402 -3.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -4.1866 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -2.8723 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.6222 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -4.1693 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -3.5710 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -2.1513 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 -2.0050 4.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -0.5798 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 0.0708 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.2164 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 2.3785 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 4.5677 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 5.9993 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 5.2819 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 6.5620 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 5.4433 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 5.6701 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 6.9748 -3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 6.4299 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 3.3143 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 1.8369 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 3.1625 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 3.6598 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 2.1848 -5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.6708 -6.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 3.7529 -5.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.9985 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 1.7043 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 3.1759 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 3.0823 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 24 25 1 1 31 33 1 0 33 34 1 0 11 10 1 1 34 40 1 0 50 51 1 1 26 11 1 0 3 2 1 0 34 35 1 0 24 8 1 0 40 41 1 6 35 39 2 0 26 24 1 0 11 12 1 0 12 14 1 0 14 19 1 0 19 24 1 0 47 49 1 0 19 20 1 0 20 21 1 0 2 1 1 0 21 22 1 0 47 42 1 0 21 23 2 0 39 38 1 0 12 13 1 0 38 37 1 0 10 9 1 0 8 9 1 0 37 36 2 0 31 32 1 0 36 35 1 0 47 48 2 0 50 49 1 0 26 77 1 6 50 30 1 0 49 96 1 6 40 42 1 0 8 7 1 0 7 5 1 0 40 30 1 0 14 15 1 0 30 29 1 1 3 5 1 0 5 6 2 0 50 28 1 0 15 16 1 0 49 11 1 0 16 18 2 0 26 27 1 0 16 17 1 0 27 28 1 0 42 43 1 0 3 4 1 0 43 44 1 0 28 29 1 0 44 45 1 0 30 31 1 0 44 46 2 0 3 57 1 6 4 58 1 0 4 59 1 0 4 60 1 0 2 55 1 0 2 56 1 0 1 52 1 0 1 53 1 0 1 54 1 0 25 74 1 0 25 75 1 0 25 76 1 0 8 61 1 1 42 92 1 6 33 83 1 0 33 84 1 0 34 85 1 1 41 89 1 0 41 90 1 0 41 91 1 0 39 88 1 0 37 87 1 0 36 86 1 0 27 78 1 0 27 79 1 0 28 80 1 1 31 81 1 1 10 62 1 0 10 63 1 0 51 97 1 0 51 98 1 0 51 99 1 0 12 64 1 6 14 66 1 1 19 70 1 1 22 71 1 0 22 72 1 0 22 73 1 0 13 65 1 0 32 82 1 0 17 67 1 0 17 68 1 0 17 69 1 0 45 93 1 0 45 94 1 0 45 95 1 0 M END 3D SDF for NP0041084 (meliatoosenin J)Mrv1652306212101053D 99105 0 0 0 0 999 V2000 -0.0968 -6.7643 3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -6.6262 4.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2206 -5.7552 4.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2464 -5.9238 5.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -4.2869 4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -3.5682 5.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -3.8907 2.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -2.4896 2.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6257 -2.1232 1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -0.7685 1.0939 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1962 -0.4474 0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9435 -1.4094 -0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2430 -0.9878 -1.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -2.9088 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3331 -3.6056 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -4.9320 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -5.5467 -2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -5.5331 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -3.1372 0.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5131 -2.8392 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -3.8616 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -3.3393 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -5.0345 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -2.2091 1.9981 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8206 -2.4996 3.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -0.7136 1.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0825 0.3108 2.6973 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2490 1.7737 2.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8640 2.3521 1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 3.2333 0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1361 4.6101 1.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4583 5.1332 1.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 5.4951 0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2015 5.0832 -0.7719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9450 5.7390 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 5.9586 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 6.6106 -3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 6.8279 -3.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 6.3132 -3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 3.5063 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5528 2.9244 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 2.9913 -1.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5830 2.9283 -3.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 3.5073 -3.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 3.2598 -5.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 4.1648 -3.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 1.5901 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 1.0047 -1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 1.0276 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1876 2.0815 1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6082 2.5274 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -7.1674 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 -5.8034 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -7.4463 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -7.6316 4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -6.2155 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 -6.0596 3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -5.6734 6.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -6.9563 5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -5.2690 5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 -1.9050 3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -0.6031 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -0.1581 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -1.3172 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -1.6740 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -3.2951 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -6.6293 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -5.3540 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -5.1402 -3.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -4.1866 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -2.8723 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.6222 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -4.1693 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -3.5710 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -2.1513 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 -2.0050 4.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -0.5798 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 0.0708 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.2164 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 2.3785 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 4.5677 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 5.9993 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 5.2819 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 6.5620 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 5.4433 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 5.6701 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 6.9748 -3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 6.4299 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 3.3143 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 1.8369 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 3.1625 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 3.6598 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 2.1848 -5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.6708 -6.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 3.7529 -5.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.9985 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 1.7043 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 3.1759 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 3.0823 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 24 25 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 11 10 1 1 0 0 0 34 40 1 0 0 0 0 50 51 1 1 0 0 0 26 11 1 0 0 0 0 3 2 1 0 0 0 0 34 35 1 0 0 0 0 24 8 1 0 0 0 0 40 41 1 6 0 0 0 35 39 2 0 0 0 0 26 24 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 14 19 1 0 0 0 0 19 24 1 0 0 0 0 47 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 1 1 0 0 0 0 21 22 1 0 0 0 0 47 42 1 0 0 0 0 21 23 2 0 0 0 0 39 38 1 0 0 0 0 12 13 1 0 0 0 0 38 37 1 0 0 0 0 10 9 1 0 0 0 0 8 9 1 0 0 0 0 37 36 2 0 0 0 0 31 32 1 0 0 0 0 36 35 1 0 0 0 0 47 48 2 0 0 0 0 50 49 1 0 0 0 0 26 77 1 6 0 0 0 50 30 1 0 0 0 0 49 96 1 6 0 0 0 40 42 1 0 0 0 0 8 7 1 0 0 0 0 7 5 1 0 0 0 0 40 30 1 0 0 0 0 14 15 1 0 0 0 0 30 29 1 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 50 28 1 0 0 0 0 15 16 1 0 0 0 0 49 11 1 0 0 0 0 16 18 2 0 0 0 0 26 27 1 0 0 0 0 16 17 1 0 0 0 0 27 28 1 0 0 0 0 42 43 1 0 0 0 0 3 4 1 0 0 0 0 43 44 1 0 0 0 0 28 29 1 0 0 0 0 44 45 1 0 0 0 0 30 31 1 0 0 0 0 44 46 2 0 0 0 0 3 57 1 6 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 4 60 1 0 0 0 0 2 55 1 0 0 0 0 2 56 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 8 61 1 1 0 0 0 42 92 1 6 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 1 0 0 0 41 89 1 0 0 0 0 41 90 1 0 0 0 0 41 91 1 0 0 0 0 39 88 1 0 0 0 0 37 87 1 0 0 0 0 36 86 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 1 0 0 0 31 81 1 1 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 51 97 1 0 0 0 0 51 98 1 0 0 0 0 51 99 1 0 0 0 0 12 64 1 6 0 0 0 14 66 1 1 0 0 0 19 70 1 1 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 13 65 1 0 0 0 0 32 82 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 45 93 1 0 0 0 0 45 94 1 0 0 0 0 45 95 1 0 0 0 0 M END > <DATABASE_ID> NP0041084 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@@]3([H])[C@@]4(C([H])([H])[H])[C@]([H])(O[C@@]124)C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])OC([H])([H])[C@@]31[C@@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H48O14/c1-9-16(2)31(44)50-32-33(6)22-13-24-35(8)27(36(22,15-46-32)28(43)26(47-17(3)38)30(33)49-19(5)40)25(42)29(48-18(4)39)34(7)21(20-10-11-45-14-20)12-23(41)37(34,35)51-24/h10-11,14,16,21-24,26-30,32,41,43H,9,12-13,15H2,1-8H3/t16-,21+,22+,23-,24-,26-,27+,28+,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1 > <INCHI_KEY> UEJRZXSOQCUTTA-WCROZBRASA-N > <FORMULA> C37H48O14 > <MOLECULAR_WEIGHT> 716.777 > <EXACT_MASS> 716.304406226 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 74.05563675224987 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,4R,5R,6R,8R,9R,10S,11R,13R,14R,15S,18R,19R,20S)-4,19,20-tris(acetyloxy)-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.1^{9,11}.0^{1,13}.0^{2,10}.0^{5,9}]henicosan-15-yl (2R)-2-methylbutanoate > <ALOGPS_LOGP> 2.89 > <JCHEM_LOGP> 1.947474868 > <ALOGPS_LOGS> -3.63 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.61501580216941 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.881709655453855 > <JCHEM_PKA_STRONGEST_BASIC> -2.8437902492904428 > <JCHEM_POLAR_SURFACE_AREA> 194.33 > <JCHEM_REFRACTIVITY> 170.4106 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.69e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,4R,5R,6R,8R,9R,10S,11R,13R,14R,15S,18R,19R,20S)-4,19,20-tris(acetyloxy)-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.1^{9,11}.0^{1,13}.0^{2,10}.0^{5,9}]henicosan-15-yl (2R)-2-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041084 (meliatoosenin J)RDKit 3D 99105 0 0 0 0 0 0 0 0999 V2000 -0.0968 -6.7643 3.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -6.6262 4.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 -5.7552 4.1488 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2464 -5.9238 5.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -4.2869 4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -3.5682 5.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 -3.8907 2.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -2.4896 2.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6257 -2.1232 1.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 -0.7685 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 -0.4474 0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9435 -1.4094 -0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2430 -0.9878 -1.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -2.9088 -0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3331 -3.6056 -1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -4.9320 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0617 -5.5467 -2.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 -5.5331 -0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -3.1372 0.7802 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5131 -2.8392 0.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -3.8616 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -3.3393 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 -5.0345 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -2.2091 1.9981 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8206 -2.4996 3.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -0.7136 1.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0825 0.3108 2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 1.7737 2.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8640 2.3521 1.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 3.2333 0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1361 4.6101 1.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4583 5.1332 1.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 5.4951 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 5.0832 -0.7719 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9450 5.7390 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 5.9586 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 6.6106 -3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 6.8279 -3.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 6.3132 -3.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 3.5063 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5528 2.9244 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 2.9913 -1.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5830 2.9283 -3.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 3.5073 -3.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 3.2598 -5.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 4.1648 -3.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 1.5901 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 1.0047 -1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 1.0276 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1876 2.0815 1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6082 2.5274 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -7.1674 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 -5.8034 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -7.4463 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -7.6316 4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -6.2155 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 -6.0596 3.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -5.6734 6.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -6.9563 5.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -5.2690 5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 -1.9050 3.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -0.6031 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -0.1581 1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -1.3172 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -1.6740 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -3.2951 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -6.6293 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -5.3540 -2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -5.1402 -3.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -4.1866 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 -2.8723 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -2.6222 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2901 -4.1693 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 -3.5710 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -2.1513 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 -2.0050 4.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 -0.5798 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 0.0708 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.2164 3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 2.3785 3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 4.5677 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 5.9993 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 5.2819 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 6.5620 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 5.4433 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 5.6701 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 6.9748 -3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 6.4299 -3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3533 3.3143 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 1.8369 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 3.1625 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8617 3.6598 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 2.1848 -5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 3.6708 -6.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 3.7529 -5.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 0.9985 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 1.7043 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 3.1759 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 3.0823 2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 24 25 1 1 31 33 1 0 33 34 1 0 11 10 1 1 34 40 1 0 50 51 1 1 26 11 1 0 3 2 1 0 34 35 1 0 24 8 1 0 40 41 1 6 35 39 2 0 26 24 1 0 11 12 1 0 12 14 1 0 14 19 1 0 19 24 1 0 47 49 1 0 19 20 1 0 20 21 1 0 2 1 1 0 21 22 1 0 47 42 1 0 21 23 2 0 39 38 1 0 12 13 1 0 38 37 1 0 10 9 1 0 8 9 1 0 37 36 2 0 31 32 1 0 36 35 1 0 47 48 2 0 50 49 1 0 26 77 1 6 50 30 1 0 49 96 1 6 40 42 1 0 8 7 1 0 7 5 1 0 40 30 1 0 14 15 1 0 30 29 1 1 3 5 1 0 5 6 2 0 50 28 1 0 15 16 1 0 49 11 1 0 16 18 2 0 26 27 1 0 16 17 1 0 27 28 1 0 42 43 1 0 3 4 1 0 43 44 1 0 28 29 1 0 44 45 1 0 30 31 1 0 44 46 2 0 3 57 1 6 4 58 1 0 4 59 1 0 4 60 1 0 2 55 1 0 2 56 1 0 1 52 1 0 1 53 1 0 1 54 1 0 25 74 1 0 25 75 1 0 25 76 1 0 8 61 1 1 42 92 1 6 33 83 1 0 33 84 1 0 34 85 1 1 41 89 1 0 41 90 1 0 41 91 1 0 39 88 1 0 37 87 1 0 36 86 1 0 27 78 1 0 27 79 1 0 28 80 1 1 31 81 1 1 10 62 1 0 10 63 1 0 51 97 1 0 51 98 1 0 51 99 1 0 12 64 1 6 14 66 1 1 19 70 1 1 22 71 1 0 22 72 1 0 22 73 1 0 13 65 1 0 32 82 1 0 17 67 1 0 17 68 1 0 17 69 1 0 45 93 1 0 45 94 1 0 45 95 1 0 M END PDB for NP0041084 (meliatoosenin J)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -0.097 -6.764 3.176 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.985 -6.626 4.404 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.221 -5.755 4.149 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.246 -5.924 5.270 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.843 -4.287 4.051 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.583 -3.568 5.007 0.00 0.00 O+0 HETATM 7 O UNK 0 -1.831 -3.891 2.753 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.648 -2.490 2.506 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.626 -2.123 1.523 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.553 -0.769 1.094 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.196 -0.447 0.452 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.944 -1.409 -0.773 0.00 0.00 C+0 HETATM 13 O UNK 0 0.243 -0.988 -1.471 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.807 -2.909 -0.418 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.333 -3.606 -1.600 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.651 -4.932 -1.658 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.062 -5.547 -2.889 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.336 -5.533 -0.842 0.00 0.00 O+0 HETATM 19 C UNK 0 0.143 -3.137 0.780 0.00 0.00 C+0 HETATM 20 O UNK 0 1.513 -2.839 0.385 0.00 0.00 O+0 HETATM 21 C UNK 0 2.300 -3.862 -0.036 0.00 0.00 C+0 HETATM 22 C UNK 0 3.657 -3.339 -0.396 0.00 0.00 C+0 HETATM 23 O UNK 0 1.969 -5.035 -0.121 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.198 -2.209 1.998 0.00 0.00 C+0 HETATM 25 C UNK 0 0.821 -2.500 3.124 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.082 -0.714 1.529 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.083 0.311 2.697 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.249 1.774 2.289 0.00 0.00 C+0 HETATM 29 O UNK 0 0.864 2.352 1.509 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.141 3.233 0.816 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.136 4.610 1.529 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.458 5.133 1.599 0.00 0.00 O+0 HETATM 33 C UNK 0 0.698 5.495 0.616 0.00 0.00 C+0 HETATM 34 C UNK 0 0.202 5.083 -0.772 0.00 0.00 C+0 HETATM 35 C UNK 0 0.945 5.739 -1.896 0.00 0.00 C+0 HETATM 36 C UNK 0 2.347 5.959 -2.041 0.00 0.00 C+0 HETATM 37 C UNK 0 2.525 6.611 -3.237 0.00 0.00 C+0 HETATM 38 O UNK 0 1.330 6.828 -3.838 0.00 0.00 O+0 HETATM 39 C UNK 0 0.380 6.313 -3.020 0.00 0.00 C+0 HETATM 40 C UNK 0 0.177 3.506 -0.719 0.00 0.00 C+0 HETATM 41 C UNK 0 1.553 2.924 -1.123 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.003 2.991 -1.630 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.583 2.928 -3.001 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.405 3.507 -3.914 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.885 3.260 -5.297 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.404 4.165 -3.659 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.562 1.590 -1.273 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.403 1.005 -1.949 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.018 1.028 0.014 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.188 2.082 1.120 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.608 2.527 1.424 0.00 0.00 C+0 HETATM 52 H UNK 0 -0.658 -7.167 2.327 0.00 0.00 H+0 HETATM 53 H UNK 0 0.330 -5.803 2.881 0.00 0.00 H+0 HETATM 54 H UNK 0 0.733 -7.446 3.387 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.302 -7.632 4.707 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.391 -6.215 5.230 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.708 -6.060 3.213 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.818 -5.673 6.247 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.608 -6.956 5.314 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.110 -5.269 5.110 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.872 -1.905 3.405 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.365 -0.603 0.378 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.758 -0.158 1.975 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.760 -1.317 -1.497 0.00 0.00 H+0 HETATM 65 H UNK 0 0.410 -1.674 -2.146 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.805 -3.295 -0.191 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.215 -6.629 -2.862 0.00 0.00 H+0 HETATM 68 H UNK 0 1.014 -5.354 -2.925 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.554 -5.140 -3.776 0.00 0.00 H+0 HETATM 70 H UNK 0 0.090 -4.187 1.091 0.00 0.00 H+0 HETATM 71 H UNK 0 4.118 -2.872 0.478 0.00 0.00 H+0 HETATM 72 H UNK 0 3.571 -2.622 -1.216 0.00 0.00 H+0 HETATM 73 H UNK 0 4.290 -4.169 -0.722 0.00 0.00 H+0 HETATM 74 H UNK 0 0.893 -3.571 3.333 0.00 0.00 H+0 HETATM 75 H UNK 0 1.825 -2.151 2.857 0.00 0.00 H+0 HETATM 76 H UNK 0 0.539 -2.005 4.059 0.00 0.00 H+0 HETATM 77 H UNK 0 0.897 -0.580 1.047 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.889 0.071 3.398 0.00 0.00 H+0 HETATM 79 H UNK 0 0.849 0.216 3.268 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.418 2.378 3.191 0.00 0.00 H+0 HETATM 81 H UNK 0 0.272 4.568 2.544 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.410 5.999 2.044 0.00 0.00 H+0 HETATM 83 H UNK 0 1.766 5.282 0.744 0.00 0.00 H+0 HETATM 84 H UNK 0 0.532 6.562 0.801 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.836 5.443 -0.846 0.00 0.00 H+0 HETATM 86 H UNK 0 3.136 5.670 -1.360 0.00 0.00 H+0 HETATM 87 H UNK 0 3.392 6.975 -3.772 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.640 6.430 -3.365 0.00 0.00 H+0 HETATM 89 H UNK 0 2.353 3.314 -0.485 0.00 0.00 H+0 HETATM 90 H UNK 0 1.605 1.837 -1.048 0.00 0.00 H+0 HETATM 91 H UNK 0 1.808 3.163 -2.160 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.862 3.660 -1.487 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.795 2.185 -5.473 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.588 3.671 -6.027 0.00 0.00 H+0 HETATM 95 H UNK 0 0.082 3.753 -5.422 0.00 0.00 H+0 HETATM 96 H UNK 0 0.043 0.999 -0.245 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.314 1.704 1.516 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.998 3.176 0.632 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.660 3.082 2.366 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 3 1 55 56 CONECT 3 2 5 4 57 CONECT 4 3 58 59 60 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 24 9 7 61 CONECT 9 10 8 CONECT 10 11 9 62 63 CONECT 11 10 26 12 49 CONECT 12 11 14 13 64 CONECT 13 12 65 CONECT 14 12 19 15 66 CONECT 15 14 16 CONECT 16 15 18 17 CONECT 17 16 67 68 69 CONECT 18 16 CONECT 19 14 24 20 70 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 71 72 73 CONECT 23 21 CONECT 24 25 8 26 19 CONECT 25 24 74 75 76 CONECT 26 11 24 77 27 CONECT 27 26 28 78 79 CONECT 28 50 27 29 80 CONECT 29 30 28 CONECT 30 50 40 29 31 CONECT 31 33 32 30 81 CONECT 32 31 82 CONECT 33 31 34 83 84 CONECT 34 33 40 35 85 CONECT 35 34 39 36 CONECT 36 37 35 86 CONECT 37 38 36 87 CONECT 38 39 37 CONECT 39 35 38 88 CONECT 40 34 41 42 30 CONECT 41 40 89 90 91 CONECT 42 47 40 43 92 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 93 94 95 CONECT 46 44 CONECT 47 49 42 48 CONECT 48 47 CONECT 49 47 50 96 11 CONECT 50 51 49 30 28 CONECT 51 50 97 98 99 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 2 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 4 CONECT 61 8 CONECT 62 10 CONECT 63 10 CONECT 64 12 CONECT 65 13 CONECT 66 14 CONECT 67 17 CONECT 68 17 CONECT 69 17 CONECT 70 19 CONECT 71 22 CONECT 72 22 CONECT 73 22 CONECT 74 25 CONECT 75 25 CONECT 76 25 CONECT 77 26 CONECT 78 27 CONECT 79 27 CONECT 80 28 CONECT 81 31 CONECT 82 32 CONECT 83 33 CONECT 84 33 CONECT 85 34 CONECT 86 36 CONECT 87 37 CONECT 88 39 CONECT 89 41 CONECT 90 41 CONECT 91 41 CONECT 92 42 CONECT 93 45 CONECT 94 45 CONECT 95 45 CONECT 96 49 CONECT 97 51 CONECT 98 51 CONECT 99 51 MASTER 0 0 0 0 0 0 0 0 99 0 210 0 END SMILES for NP0041084 (meliatoosenin J)[H]O[C@]1([H])C([H])([H])[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@@]3([H])[C@@]4(C([H])([H])[H])[C@]([H])(O[C@@]124)C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])OC([H])([H])[C@@]31[C@@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H] INCHI for NP0041084 (meliatoosenin J)InChI=1S/C37H48O14/c1-9-16(2)31(44)50-32-33(6)22-13-24-35(8)27(36(22,15-46-32)28(43)26(47-17(3)38)30(33)49-19(5)40)25(42)29(48-18(4)39)34(7)21(20-10-11-45-14-20)12-23(41)37(34,35)51-24/h10-11,14,16,21-24,26-30,32,41,43H,9,12-13,15H2,1-8H3/t16-,21+,22+,23-,24-,26-,27+,28+,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1 3D Structure for NP0041084 (meliatoosenin J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H48O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 716.7770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 716.30441 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,4R,5R,6R,8R,9R,10S,11R,13R,14R,15S,18R,19R,20S)-4,19,20-tris(acetyloxy)-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.1^{9,11}.0^{1,13}.0^{2,10}.0^{5,9}]henicosan-15-yl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,4R,5R,6R,8R,9R,10S,11R,13R,14R,15S,18R,19R,20S)-4,19,20-tris(acetyloxy)-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.1^{9,11}.0^{1,13}.0^{2,10}.0^{5,9}]henicosan-15-yl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@@]3([H])[C@@]4(C([H])([H])[H])[C@]([H])(O[C@@]124)C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])OC([H])([H])[C@@]31[C@@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H48O14/c1-9-16(2)31(44)50-32-33(6)22-13-24-35(8)27(36(22,15-46-32)28(43)26(47-17(3)38)30(33)49-19(5)40)25(42)29(48-18(4)39)34(7)21(20-10-11-45-14-20)12-23(41)37(34,35)51-24/h10-11,14,16,21-24,26-30,32,41,43H,9,12-13,15H2,1-8H3/t16-,21+,22+,23-,24-,26-,27+,28+,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UEJRZXSOQCUTTA-WCROZBRASA-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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