Showing NP-Card for Platycodin D3 (NP0139123)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 19:40:19 UTC | |||||||||||||||
Updated at | 2022-06-29 19:40:19 UTC | |||||||||||||||
NP-MRD ID | NP0139123 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Platycodin D3 | |||||||||||||||
Description | Platycodin D3 is found in Platycodon grandiflorus. | |||||||||||||||
Structure | MOL for NP0139123 (Platycodin D3)Mrv1652306292221402D 96106 0 0 0 0 999 V2000 10.6145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 1.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1475 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3190 -1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6045 -1.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9914 -1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1403 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6182 -1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8109 -1.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6995 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 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 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 27 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 40 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 47 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 58 63 1 0 0 0 0 57 64 1 0 0 0 0 56 65 1 0 0 0 0 50 66 1 0 0 0 0 49 67 1 0 0 0 0 48 68 1 0 0 0 0 39 69 1 0 0 0 0 37 70 1 0 0 0 0 28 71 1 0 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 11 74 1 0 0 0 0 10 75 1 0 0 0 0 5 76 1 0 0 0 0 4 77 1 0 0 0 0 3 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 79 84 1 0 0 0 0 82 85 1 0 0 0 0 81 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 87 91 1 0 0 0 0 89 92 1 0 0 0 0 92 93 1 0 0 0 0 89 94 1 0 0 0 0 88 95 1 0 0 0 0 80 96 1 0 0 0 0 M END 3D MOL for NP0139123 (Platycodin D3)RDKit 3D 198208 0 0 0 0 0 0 0 0999 V2000 8.8322 -0.3611 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7230 -1.3213 -0.9779 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8630 -0.7893 -0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 -1.4794 0.0427 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0770 -1.0344 1.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -0.1883 1.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9311 -0.3568 2.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2501 0.9158 2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 1.0429 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -0.0167 1.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 2.3328 2.1292 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5357 2.9999 3.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 3.6510 3.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 4.6691 2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 6.0607 2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 4.6232 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7576 4.6385 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 3.2579 0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5456 3.0157 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 2.3414 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 1.9963 -2.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 2.2551 -1.9673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5283 1.1135 -1.9329 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5412 0.5679 -3.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -0.0625 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 -1.1494 -1.3854 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1760 -2.0238 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 -0.7897 -1.6427 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4820 -1.5507 -0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2047 -2.5237 -1.4254 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5649 -2.3265 -1.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2470 -2.4803 -0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6722 -2.0609 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3663 -2.2215 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6841 -1.8439 0.6014 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5157 -2.9527 0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8418 -2.5936 0.4884 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.6476 -3.8148 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9822 -3.5329 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.3099 -1.7875 1.6738 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.6548 -1.5129 1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5202 -0.4715 1.6045 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.7781 0.2034 2.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0381 -0.7238 1.5191 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4826 0.4582 0.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0796 -3.8480 0.3036 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6043 -3.7589 1.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5642 -4.0394 0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2845 -5.2672 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9463 -3.8929 -0.8944 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6104 -4.7824 -1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0145 0.6526 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9841 0.8213 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4553 2.0899 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8875 1.0463 -2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1033 0.3671 -2.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 1.5842 -1.4530 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0797 3.0019 -1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 3.8126 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7277 3.4100 -1.0486 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1552 4.6104 -1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 3.5068 0.1859 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9918 5.0060 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 2.8136 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 1.9536 2.1189 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6898 1.8909 3.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -0.7034 3.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 -0.1949 3.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 1.0488 2.8220 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5591 0.9930 2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 1.2091 1.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5536 1.5810 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -2.9324 0.0199 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8110 -3.5319 1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8322 -3.5184 -0.8403 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9903 -4.8489 -0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0758 -2.6837 -0.5027 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2318 -3.2472 -0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0338 -3.8474 0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3085 -5.1431 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4512 -5.1795 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4943 -3.9808 -2.1380 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4983 -4.2181 -3.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8469 -2.7704 -1.3064 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2577 -2.6742 -1.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6817 -1.4306 -1.6716 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5493 -1.3868 -2.7545 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7459 0.0178 -2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0045 0.4893 -1.4592 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2743 1.6220 -1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4718 0.7410 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7412 1.0221 0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4933 -0.6931 -0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7315 -0.2311 0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3585 -3.0697 0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1158 -1.8694 0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 0.6044 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4264 -0.6463 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4333 -0.0811 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -1.4531 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 -1.0354 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 -0.0595 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 -1.1629 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 2.1842 4.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 3.6608 3.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 4.1186 4.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 2.8798 3.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 6.8417 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 6.1048 3.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 6.0530 3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1142 4.1349 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1149 4.0482 0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 5.6496 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 5.1161 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 5.2621 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4953 2.8448 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 1.9719 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 0.9136 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 2.5284 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 2.7529 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 0.6142 -3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 1.3589 -4.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -0.3618 -3.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3878 0.1496 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -0.5220 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 -1.8145 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -2.3353 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 -1.2258 -2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8915 -2.5326 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7961 -1.7679 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1625 -2.5446 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6440 -0.9557 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8364 -1.4948 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8935 -1.8923 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2166 -4.2871 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5302 -4.5984 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2503 -3.8361 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0652 -2.2539 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0458 -1.2229 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9074 0.1592 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1493 -0.3877 3.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5756 -0.9110 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9347 1.2415 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5464 -4.6253 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9392 -3.2243 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2163 -3.1809 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8432 -5.3201 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 -4.1797 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9931 -5.5410 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4661 0.5142 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8370 0.1367 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1645 2.3496 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3502 0.9421 -3.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1555 2.1306 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8955 0.9475 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 1.5861 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 3.3867 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 3.1893 -2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 3.5652 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 4.8617 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 4.3377 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 5.4987 -1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 4.8120 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 5.6148 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1255 5.1659 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 5.4390 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 3.5557 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 2.1758 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 0.8641 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 2.2847 3.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 0.0729 4.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -0.9808 3.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 1.9638 3.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 0.6487 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 1.8687 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3588 2.5094 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 -3.3210 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 -2.8764 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -3.3536 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9038 -4.9038 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0633 -2.7170 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6832 -3.9046 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3657 -5.1398 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4484 -6.1377 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5691 -3.8401 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6597 -3.3971 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4031 -1.8217 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7651 -0.8130 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8241 0.5029 -3.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6202 0.2307 -3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7836 2.4682 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1039 -0.0603 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7126 1.6837 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5929 1.4897 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3284 -1.3097 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7579 -0.7951 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1071 -3.6056 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8467 -1.9345 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 71 1 0 71 72 1 0 71 69 1 0 69 70 1 0 69 68 1 0 68 67 1 0 67 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 11 9 1 6 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 32 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 28 52 1 0 52 53 1 0 53 54 1 0 52 55 1 0 55 56 1 0 52 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 6 60 62 1 0 62 63 1 1 62 64 1 0 64 65 1 0 65 66 1 0 4 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 82 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 1 89 91 1 0 91 92 1 0 89 93 1 0 93 94 1 0 84 95 1 0 95 96 1 0 77 2 1 0 95 79 1 0 7 6 1 0 18 11 1 0 62 19 1 0 93 86 1 0 65 11 1 0 60 22 1 0 57 23 1 0 50 30 1 0 44 35 1 0 1 97 1 0 1 98 1 0 1 99 1 0 2100 1 6 4101 1 6 6102 1 6 71175 1 1 72176 1 0 69173 1 1 70174 1 0 68171 1 0 68172 1 0 7103 1 6 12104 1 0 12105 1 0 13106 1 0 13107 1 0 15108 1 0 15109 1 0 15110 1 0 16111 1 0 16112 1 0 16113 1 0 17114 1 0 17115 1 0 18116 1 6 20117 1 0 21118 1 0 21119 1 0 22120 1 6 24121 1 0 24122 1 0 24123 1 0 25124 1 0 25125 1 0 26126 1 6 27127 1 0 28128 1 6 30129 1 6 32130 1 1 33131 1 0 33132 1 0 35133 1 6 37134 1 6 38135 1 0 38136 1 0 39137 1 0 40138 1 1 41139 1 0 42140 1 6 43141 1 0 44142 1 1 45143 1 0 46144 1 6 47145 1 0 48146 1 1 49147 1 0 50148 1 1 51149 1 0 53150 1 0 53151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 57156 1 1 58157 1 0 58158 1 0 59159 1 0 59160 1 0 61161 1 0 61162 1 0 61163 1 0 63164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 6 66170 1 0 73177 1 6 74178 1 0 75179 1 6 76180 1 0 77181 1 1 79182 1 1 81183 1 0 81184 1 0 82185 1 6 83186 1 0 84187 1 6 86188 1 6 88189 1 0 88190 1 0 90191 1 0 91192 1 0 91193 1 0 92194 1 0 93195 1 1 94196 1 0 95197 1 1 96198 1 0 M END 3D SDF for NP0139123 (Platycodin D3)Mrv1652306292221402D 96106 0 0 0 0 999 V2000 10.6145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 1.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1475 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3190 -1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6045 -1.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9914 -1.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1403 -1.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6182 -1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8109 -1.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6995 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 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 22 23 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 24 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 18 31 1 0 0 0 0 31 32 1 0 0 0 0 29 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 27 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 40 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 47 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 55 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 58 63 1 0 0 0 0 57 64 1 0 0 0 0 56 65 1 0 0 0 0 50 66 1 0 0 0 0 49 67 1 0 0 0 0 48 68 1 0 0 0 0 39 69 1 0 0 0 0 37 70 1 0 0 0 0 28 71 1 0 0 0 0 21 72 1 0 0 0 0 21 73 1 0 0 0 0 11 74 1 0 0 0 0 10 75 1 0 0 0 0 5 76 1 0 0 0 0 4 77 1 0 0 0 0 3 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 79 84 1 0 0 0 0 82 85 1 0 0 0 0 81 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 87 91 1 0 0 0 0 89 92 1 0 0 0 0 92 93 1 0 0 0 0 89 94 1 0 0 0 0 88 95 1 0 0 0 0 80 96 1 0 0 0 0 M END > <DATABASE_ID> NP0139123 > <DATABASE_NAME> NP-MRD > <SMILES> CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(CO)(CO)C5CCC4(C)C2(C)CC3O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O > <INCHI_IDENTIFIER> InChI=1S/C63H102O33/c1-24-45(92-51-44(81)46(29(70)18-85-51)93-55-48(82)62(84,22-67)23-88-55)40(77)43(80)52(89-24)94-47-35(72)28(69)17-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(68)49(61(20-65,21-66)33(58)9-10-59(32,5)60(25,6)15-34(63)71)95-53-42(79)39(76)37(74)31(91-53)19-87-50-41(78)38(75)36(73)30(16-64)90-50/h7,24,26-55,64-82,84H,8-23H2,1-6H3 > <INCHI_KEY> XHKCYIRZWRRXNG-UHFFFAOYSA-N > <FORMULA> C63H102O33 > <MOLECULAR_WEIGHT> 1387.476 > <EXACT_MASS> 1386.630335744 > <JCHEM_ACCEPTOR_COUNT> 32 > <JCHEM_ATOM_COUNT> 198 > <JCHEM_AVERAGE_POLARIZABILITY> 141.15204668071536 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 20 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > <ALOGPS_LOGP> -0.94 > <JCHEM_LOGP> -6.5927534393333325 > <ALOGPS_LOGS> -2.20 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.902932114168419 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.485484304648255 > <JCHEM_PKA_STRONGEST_BASIC> -3.6799746288511637 > <JCHEM_POLAR_SURFACE_AREA> 532.4300000000002 > <JCHEM_REFRACTIVITY> 315.3368 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.69e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139123 (Platycodin D3)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 19.814 6.105 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 19.814 3.437 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.504 2.104 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 17.504 4.771 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 8.873 4.969 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.102 2.197 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.850 4.366 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.746 -7.232 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.516 -8.566 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.746 -9.899 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.564 -8.566 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.206 -7.232 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 2.104 -8.566 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 2.874 -9.899 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.516 -11.233 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -4.056 -8.566 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -0.206 -1.897 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.023 3.635 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 19.814 0.770 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 22.124 2.104 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 23.664 2.104 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 24.434 0.770 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 23.664 -0.564 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 22.124 -0.564 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 21.354 0.770 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 24.434 -1.897 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 25.974 0.770 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 26.744 -0.564 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 28.275 -0.725 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 28.595 -2.231 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 27.262 -3.001 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 26.117 -1.971 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 30.129 -2.086 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 31.021 -3.341 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 29.514 -3.467 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 29.306 0.420 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 24.434 3.437 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 78 CONECT 4 3 5 77 CONECT 5 4 6 76 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 75 CONECT 11 10 12 74 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 9 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 31 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 72 73 CONECT 22 21 23 CONECT 23 22 18 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 37 CONECT 28 27 29 34 71 CONECT 29 28 24 30 33 CONECT 30 29 31 CONECT 31 30 18 32 CONECT 32 31 CONECT 33 29 CONECT 34 28 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 27 38 70 CONECT 38 37 39 CONECT 39 38 40 69 CONECT 40 39 41 46 CONECT 41 40 36 42 44 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 CONECT 45 44 CONECT 46 40 47 CONECT 47 46 48 52 CONECT 48 47 49 68 CONECT 49 48 50 67 CONECT 50 49 51 66 CONECT 51 50 52 53 CONECT 52 51 47 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 65 CONECT 57 56 58 64 CONECT 58 57 59 63 CONECT 59 58 60 61 CONECT 60 59 55 CONECT 61 59 62 CONECT 62 61 CONECT 63 58 CONECT 64 57 CONECT 65 56 CONECT 66 50 CONECT 67 49 CONECT 68 48 CONECT 69 39 CONECT 70 37 CONECT 71 28 CONECT 72 21 CONECT 73 21 CONECT 74 11 CONECT 75 10 CONECT 76 5 CONECT 77 4 CONECT 78 3 79 CONECT 79 78 80 84 CONECT 80 79 81 96 CONECT 81 80 82 86 CONECT 82 81 83 85 CONECT 83 82 84 CONECT 84 83 79 CONECT 85 82 CONECT 86 81 87 CONECT 87 86 88 91 CONECT 88 87 89 95 CONECT 89 88 90 92 94 CONECT 90 89 91 CONECT 91 90 87 CONECT 92 89 93 CONECT 93 92 CONECT 94 89 CONECT 95 88 CONECT 96 80 MASTER 0 0 0 0 0 0 0 0 96 0 212 0 END SMILES for NP0139123 (Platycodin D3)CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(CO)(CO)C5CCC4(C)C2(C)CC3O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O INCHI for NP0139123 (Platycodin D3)InChI=1S/C63H102O33/c1-24-45(92-51-44(81)46(29(70)18-85-51)93-55-48(82)62(84,22-67)23-88-55)40(77)43(80)52(89-24)94-47-35(72)28(69)17-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(68)49(61(20-65,21-66)33(58)9-10-59(32,5)60(25,6)15-34(63)71)95-53-42(79)39(76)37(74)31(91-53)19-87-50-41(78)38(75)36(73)30(16-64)90-50/h7,24,26-55,64-82,84H,8-23H2,1-6H3 3D Structure for NP0139123 (Platycodin D3) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C63H102O33 | |||||||||||||||
Average Mass | 1387.4760 Da | |||||||||||||||
Monoisotopic Mass | 1386.63034 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(CO)(CO)C5CCC4(C)C2(C)CC3O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O | |||||||||||||||
InChI Identifier | InChI=1S/C63H102O33/c1-24-45(92-51-44(81)46(29(70)18-85-51)93-55-48(82)62(84,22-67)23-88-55)40(77)43(80)52(89-24)94-47-35(72)28(69)17-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(68)49(61(20-65,21-66)33(58)9-10-59(32,5)60(25,6)15-34(63)71)95-53-42(79)39(76)37(74)31(91-53)19-87-50-41(78)38(75)36(73)30(16-64)90-50/h7,24,26-55,64-82,84H,8-23H2,1-6H3 | |||||||||||||||
InChI Key | XHKCYIRZWRRXNG-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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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 | Not Available |