Showing NP-Card for kadcotrione C (NP0043057)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043057 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | kadcotrione C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | kadcotrione C is found in Kadsura coccinea. It was first documented in 2013 (Liang, C. -Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043057 (kadcotrione C)Mrv1652306212102333D 79 81 0 0 0 0 999 V2000 2.1830 2.3594 2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 2.7901 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 3.5208 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 2.2442 1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0013 0.9178 0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3679 1.0639 -1.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2792 -0.2265 -1.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6538 0.1195 -3.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.7589 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -0.2076 -2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -2.0461 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -2.4031 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -1.4238 -1.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0402 -2.1671 -2.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6107 -3.4283 -1.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4817 -4.3892 -1.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9845 -5.8065 -0.6309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6152 -6.5310 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 -5.8009 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -6.6516 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -7.8548 -0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -5.9961 0.7356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6931 -4.6560 0.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4760 -3.6769 -0.0965 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0772 -3.2249 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 3.3316 0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0898 4.5062 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 2.7401 0.5440 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5374 3.7049 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2136 4.6032 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 4.2923 -2.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 5.3634 -3.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 2.9203 -2.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 2.6258 -3.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.0153 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 2.8223 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 1.2734 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.6828 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 1.9875 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 0.4157 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 0.2571 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 1.8241 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.4494 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 0.3904 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 0.9701 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -0.7092 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -2.5525 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -1.0776 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -1.5078 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4699 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 -3.9152 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 -3.1407 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -4.5833 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 -7.5652 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -6.5743 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -6.0412 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -5.4434 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -5.1933 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -6.8186 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -6.6609 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 -5.9090 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -4.8488 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -4.2085 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -2.7179 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -4.0457 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -2.5238 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 3.7254 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 4.9308 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 5.3210 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 4.1870 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 2.2857 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 1.9163 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 3.1386 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 4.3490 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 5.6624 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 6.3692 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 5.2546 -4.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 5.3022 -3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 1.1380 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 31 33 1 0 0 0 0 4 26 1 0 0 0 0 22 23 1 0 0 0 0 20 17 1 0 0 0 0 17 16 1 0 0 0 0 24 23 1 0 0 0 0 24 16 1 0 0 0 0 33 34 2 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 5 4 1 0 0 0 0 24 12 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 5 6 1 0 0 0 0 20 21 2 0 0 0 0 30 31 2 0 0 0 0 17 18 1 6 0 0 0 4 2 1 0 0 0 0 24 25 1 1 0 0 0 26 28 1 0 0 0 0 16 53 1 6 0 0 0 2 3 2 0 0 0 0 17 19 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 2 1 1 0 0 0 0 7 6 1 1 0 0 0 13 7 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 22 20 1 0 0 0 0 9 10 2 0 0 0 0 31 32 1 0 0 0 0 13 48 1 1 0 0 0 28 29 1 0 0 0 0 7 8 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 4 39 1 1 0 0 0 26 67 1 6 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 35 79 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 11 47 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 M END 3D MOL for NP0043057 (kadcotrione C)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 2.1830 2.3594 2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 2.7901 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 3.5208 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 2.2442 1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0013 0.9178 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 1.0639 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.2265 -1.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6538 0.1195 -3.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.7589 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -0.2076 -2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -2.0461 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -2.4031 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -1.4238 -1.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0402 -2.1671 -2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -3.4283 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -4.3892 -1.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9845 -5.8065 -0.6309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6152 -6.5310 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 -5.8009 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -6.6516 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -7.8548 -0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -5.9961 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -4.6560 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -3.6769 -0.0965 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0772 -3.2249 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 3.3316 0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0898 4.5062 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 2.7401 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 3.7049 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 4.6032 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 4.2923 -2.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 5.3634 -3.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 2.9203 -2.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 2.6258 -3.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.0153 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 2.8223 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 1.2734 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.6828 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 1.9875 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 0.4157 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 0.2571 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 1.8241 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.4494 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 0.3904 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 0.9701 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -0.7092 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -2.5525 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -1.0776 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -1.5078 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4699 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 -3.9152 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 -3.1407 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -4.5833 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 -7.5652 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -6.5743 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -6.0412 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -5.4434 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -5.1933 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -6.8186 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -6.6609 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 -5.9090 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -4.8488 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -4.2085 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -2.7179 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -4.0457 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -2.5238 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 3.7254 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 4.9308 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 5.3210 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 4.1870 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 2.2857 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 1.9163 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 3.1386 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 4.3490 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 5.6624 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 6.3692 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 5.2546 -4.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 5.3022 -3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 1.1380 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 31 33 1 0 4 26 1 0 22 23 1 0 20 17 1 0 17 16 1 0 24 23 1 0 24 16 1 0 33 34 2 0 29 30 1 0 33 35 1 0 5 4 1 0 24 12 1 0 16 15 1 0 15 14 1 0 14 13 1 0 5 6 1 0 20 21 2 0 30 31 2 0 17 18 1 6 4 2 1 0 24 25 1 1 26 28 1 0 16 53 1 6 2 3 2 0 17 19 1 0 12 13 1 0 26 27 1 0 2 1 1 0 7 6 1 1 13 7 1 0 7 9 1 0 9 11 1 0 11 12 2 0 22 20 1 0 9 10 2 0 31 32 1 0 13 48 1 1 28 29 1 0 7 8 1 0 5 40 1 0 5 41 1 0 4 39 1 1 26 67 1 6 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 30 75 1 0 27 68 1 0 27 69 1 0 27 70 1 0 32 76 1 0 32 77 1 0 32 78 1 0 35 79 1 0 6 42 1 0 6 43 1 0 1 36 1 0 1 37 1 0 1 38 1 0 22 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 15 51 1 0 15 52 1 0 14 49 1 0 14 50 1 0 18 54 1 0 18 55 1 0 18 56 1 0 25 64 1 0 25 65 1 0 25 66 1 0 19 57 1 0 19 58 1 0 19 59 1 0 11 47 1 0 8 44 1 0 8 45 1 0 8 46 1 0 M END 3D SDF for NP0043057 (kadcotrione C)Mrv1652306212102333D 79 81 0 0 0 0 999 V2000 2.1830 2.3594 2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 2.7901 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 3.5208 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 2.2442 1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0013 0.9178 0.4886 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3679 1.0639 -1.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2792 -0.2265 -1.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6538 0.1195 -3.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.7589 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -0.2076 -2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -2.0461 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -2.4031 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -1.4238 -1.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0402 -2.1671 -2.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6107 -3.4283 -1.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4817 -4.3892 -1.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9845 -5.8065 -0.6309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6152 -6.5310 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 -5.8009 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -6.6516 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -7.8548 -0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -5.9961 0.7356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6931 -4.6560 0.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4760 -3.6769 -0.0965 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0772 -3.2249 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 3.3316 0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0898 4.5062 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 2.7401 0.5440 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5374 3.7049 0.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2136 4.6032 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 4.2923 -2.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 5.3634 -3.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 2.9203 -2.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 2.6258 -3.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.0153 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 2.8223 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 1.2734 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.6828 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 1.9875 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 0.4157 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 0.2571 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 1.8241 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.4494 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 0.3904 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 0.9701 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -0.7092 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -2.5525 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -1.0776 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -1.5078 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4699 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 -3.9152 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 -3.1407 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -4.5833 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 -7.5652 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -6.5743 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -6.0412 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -5.4434 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -5.1933 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -6.8186 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -6.6609 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 -5.9090 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -4.8488 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -4.2085 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -2.7179 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -4.0457 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -2.5238 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 3.7254 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 4.9308 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 5.3210 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 4.1870 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 2.2857 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 1.9163 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 3.1386 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 4.3490 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 5.6624 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 6.3692 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 5.2546 -4.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 5.3022 -3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 1.1380 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 31 33 1 0 0 0 0 4 26 1 0 0 0 0 22 23 1 0 0 0 0 20 17 1 0 0 0 0 17 16 1 0 0 0 0 24 23 1 0 0 0 0 24 16 1 0 0 0 0 33 34 2 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 5 4 1 0 0 0 0 24 12 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 5 6 1 0 0 0 0 20 21 2 0 0 0 0 30 31 2 0 0 0 0 17 18 1 6 0 0 0 4 2 1 0 0 0 0 24 25 1 1 0 0 0 26 28 1 0 0 0 0 16 53 1 6 0 0 0 2 3 2 0 0 0 0 17 19 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 2 1 1 0 0 0 0 7 6 1 1 0 0 0 13 7 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 22 20 1 0 0 0 0 9 10 2 0 0 0 0 31 32 1 0 0 0 0 13 48 1 1 0 0 0 28 29 1 0 0 0 0 7 8 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 4 39 1 1 0 0 0 26 67 1 6 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 35 79 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 11 47 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 M END > <DATABASE_ID> NP0043057 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C(=O)C([H])=C2[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O5/c1-18(9-8-10-19(2)27(34)35)21(20(3)31)13-15-30(7)22-11-12-24-28(4,5)25(32)14-16-29(24,6)23(22)17-26(30)33/h10,17-18,21-22,24H,8-9,11-16H2,1-7H3,(H,34,35)/b19-10-/t18-,21-,22-,24+,29-,30+/m1/s1 > <INCHI_KEY> JELSBSFWZHKWLL-DILKAXLLSA-N > <FORMULA> C30H44O5 > <MOLECULAR_WEIGHT> 484.677 > <EXACT_MASS> 484.318874517 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 55.64485603127709 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2Z,6R,7R)-7-{2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-3-yl]ethyl}-2,6-dimethyl-8-oxonon-2-enoic acid > <ALOGPS_LOGP> 5.50 > <JCHEM_LOGP> 6.784591726333332 > <ALOGPS_LOGS> -5.55 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 18.328710461216996 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.83057193380413 > <JCHEM_PKA_STRONGEST_BASIC> -5.189526579072145 > <JCHEM_POLAR_SURFACE_AREA> 88.51 > <JCHEM_REFRACTIVITY> 138.998 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.38e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2Z,6R,7R)-7-{2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3aH,4H,5H,5aH,8H,9H-cyclopenta[a]naphthalen-3-yl]ethyl}-2,6-dimethyl-8-oxonon-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043057 (kadcotrione C)RDKit 3D 79 81 0 0 0 0 0 0 0 0999 V2000 2.1830 2.3594 2.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 2.7901 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 3.5208 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 2.2442 1.2862 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0013 0.9178 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 1.0639 -1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.2265 -1.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6538 0.1195 -3.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -0.7589 -1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -0.2076 -2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 -2.0461 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -2.4031 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0722 -1.4238 -1.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0402 -2.1671 -2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -3.4283 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 -4.3892 -1.0733 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9845 -5.8065 -0.6309 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6152 -6.5310 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 -5.8009 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -6.6516 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -7.8548 -0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -5.9961 0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -4.6560 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -3.6769 -0.0965 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0772 -3.2249 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 3.3316 0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0898 4.5062 1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 2.7401 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 3.7049 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 4.6032 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 4.2923 -2.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 5.3634 -3.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 2.9203 -2.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 2.6258 -3.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.0153 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 2.8223 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 1.2734 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.6828 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 1.9875 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 0.4157 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 0.2571 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 1.8241 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.4494 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 0.3904 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 0.9701 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -0.7092 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -2.5525 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -1.0776 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -1.5078 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -2.4699 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 -3.9152 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 -3.1407 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -4.5833 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 -7.5652 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 -6.5743 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -6.0412 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -5.4434 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 -5.1933 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -6.8186 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -6.6609 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 -5.9090 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 -4.8488 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -4.2085 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -2.7179 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -4.0457 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 -2.5238 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 3.7254 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0977 4.9308 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 5.3210 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 4.1870 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 2.2857 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 1.9163 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 3.1386 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 4.3490 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 5.6624 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 6.3692 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 5.2546 -4.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 5.3022 -3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 1.1380 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 31 33 1 0 4 26 1 0 22 23 1 0 20 17 1 0 17 16 1 0 24 23 1 0 24 16 1 0 33 34 2 0 29 30 1 0 33 35 1 0 5 4 1 0 24 12 1 0 16 15 1 0 15 14 1 0 14 13 1 0 5 6 1 0 20 21 2 0 30 31 2 0 17 18 1 6 4 2 1 0 24 25 1 1 26 28 1 0 16 53 1 6 2 3 2 0 17 19 1 0 12 13 1 0 26 27 1 0 2 1 1 0 7 6 1 1 13 7 1 0 7 9 1 0 9 11 1 0 11 12 2 0 22 20 1 0 9 10 2 0 31 32 1 0 13 48 1 1 28 29 1 0 7 8 1 0 5 40 1 0 5 41 1 0 4 39 1 1 26 67 1 6 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 30 75 1 0 27 68 1 0 27 69 1 0 27 70 1 0 32 76 1 0 32 77 1 0 32 78 1 0 35 79 1 0 6 42 1 0 6 43 1 0 1 36 1 0 1 37 1 0 1 38 1 0 22 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 15 51 1 0 15 52 1 0 14 49 1 0 14 50 1 0 18 54 1 0 18 55 1 0 18 56 1 0 25 64 1 0 25 65 1 0 25 66 1 0 19 57 1 0 19 58 1 0 19 59 1 0 11 47 1 0 8 44 1 0 8 45 1 0 8 46 1 0 M END PDB for NP0043057 (kadcotrione C)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 2.183 2.359 2.606 0.00 0.00 C+0 HETATM 2 C UNK 0 1.386 2.790 1.401 0.00 0.00 C+0 HETATM 3 O UNK 0 1.882 3.521 0.544 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.041 2.244 1.286 0.00 0.00 C+0 HETATM 5 C UNK 0 0.001 0.918 0.489 0.00 0.00 C+0 HETATM 6 C UNK 0 0.368 1.064 -1.002 0.00 0.00 C+0 HETATM 7 C UNK 0 0.279 -0.227 -1.869 0.00 0.00 C+0 HETATM 8 C UNK 0 0.654 0.120 -3.316 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.144 -0.759 -1.842 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.134 -0.208 -2.305 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.236 -2.046 -1.139 0.00 0.00 C+0 HETATM 12 C UNK 0 0.010 -2.403 -0.804 0.00 0.00 C+0 HETATM 13 C UNK 0 1.072 -1.424 -1.268 0.00 0.00 C+0 HETATM 14 C UNK 0 2.040 -2.167 -2.196 0.00 0.00 C+0 HETATM 15 C UNK 0 2.611 -3.428 -1.529 0.00 0.00 C+0 HETATM 16 C UNK 0 1.482 -4.389 -1.073 0.00 0.00 C+0 HETATM 17 C UNK 0 1.984 -5.806 -0.631 0.00 0.00 C+0 HETATM 18 C UNK 0 2.615 -6.531 -1.848 0.00 0.00 C+0 HETATM 19 C UNK 0 3.039 -5.801 0.485 0.00 0.00 C+0 HETATM 20 C UNK 0 0.786 -6.652 -0.160 0.00 0.00 C+0 HETATM 21 O UNK 0 0.691 -7.855 -0.411 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.239 -5.996 0.736 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.693 -4.656 0.176 0.00 0.00 C+0 HETATM 24 C UNK 0 0.476 -3.677 -0.097 0.00 0.00 C+0 HETATM 25 C UNK 0 1.077 -3.225 1.254 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.031 3.332 0.767 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.090 4.506 1.759 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.442 2.740 0.544 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.537 3.705 0.063 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.214 4.603 -1.101 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.851 4.292 -2.362 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.520 5.363 -3.364 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.681 2.920 -2.896 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.918 2.626 -3.800 0.00 0.00 O+0 HETATM 35 O UNK 0 -3.475 2.015 -2.309 0.00 0.00 O+0 HETATM 36 H UNK 0 3.173 2.822 2.576 0.00 0.00 H+0 HETATM 37 H UNK 0 2.301 1.273 2.604 0.00 0.00 H+0 HETATM 38 H UNK 0 1.673 2.683 3.517 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.358 1.988 2.307 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.966 0.416 0.592 0.00 0.00 H+0 HETATM 41 H UNK 0 0.728 0.257 0.974 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.280 1.824 -1.452 0.00 0.00 H+0 HETATM 43 H UNK 0 1.392 1.449 -1.074 0.00 0.00 H+0 HETATM 44 H UNK 0 1.711 0.390 -3.400 0.00 0.00 H+0 HETATM 45 H UNK 0 0.071 0.970 -3.682 0.00 0.00 H+0 HETATM 46 H UNK 0 0.448 -0.709 -4.002 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.171 -2.553 -0.973 0.00 0.00 H+0 HETATM 48 H UNK 0 1.659 -1.078 -0.411 0.00 0.00 H+0 HETATM 49 H UNK 0 2.870 -1.508 -2.476 0.00 0.00 H+0 HETATM 50 H UNK 0 1.540 -2.470 -3.124 0.00 0.00 H+0 HETATM 51 H UNK 0 3.265 -3.915 -2.258 0.00 0.00 H+0 HETATM 52 H UNK 0 3.245 -3.141 -0.684 0.00 0.00 H+0 HETATM 53 H UNK 0 0.892 -4.583 -1.987 0.00 0.00 H+0 HETATM 54 H UNK 0 2.887 -7.565 -1.604 0.00 0.00 H+0 HETATM 55 H UNK 0 1.915 -6.574 -2.690 0.00 0.00 H+0 HETATM 56 H UNK 0 3.532 -6.041 -2.189 0.00 0.00 H+0 HETATM 57 H UNK 0 2.651 -5.443 1.438 0.00 0.00 H+0 HETATM 58 H UNK 0 3.910 -5.193 0.219 0.00 0.00 H+0 HETATM 59 H UNK 0 3.402 -6.819 0.677 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.108 -6.661 0.808 0.00 0.00 H+0 HETATM 61 H UNK 0 0.179 -5.909 1.742 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.238 -4.849 -0.759 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.414 -4.208 0.872 0.00 0.00 H+0 HETATM 64 H UNK 0 2.040 -2.718 1.141 0.00 0.00 H+0 HETATM 65 H UNK 0 1.230 -4.046 1.956 0.00 0.00 H+0 HETATM 66 H UNK 0 0.403 -2.524 1.763 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.656 3.725 -0.185 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.098 4.931 1.940 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.713 5.321 1.378 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.501 4.187 2.723 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.789 2.286 1.482 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.376 1.916 -0.169 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.449 3.139 -0.163 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.818 4.349 0.907 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.289 5.662 -0.853 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.692 6.369 -2.966 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.142 5.255 -4.258 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.468 5.302 -3.660 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.119 1.138 -2.606 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 26 5 2 39 CONECT 5 4 6 40 41 CONECT 6 5 7 42 43 CONECT 7 6 13 9 8 CONECT 8 7 44 45 46 CONECT 9 7 11 10 CONECT 10 9 CONECT 11 9 12 47 CONECT 12 24 13 11 CONECT 13 14 12 7 48 CONECT 14 15 13 49 50 CONECT 15 16 14 51 52 CONECT 16 17 24 15 53 CONECT 17 20 16 18 19 CONECT 18 17 54 55 56 CONECT 19 17 57 58 59 CONECT 20 17 21 22 CONECT 21 20 CONECT 22 23 20 60 61 CONECT 23 22 24 62 63 CONECT 24 23 16 12 25 CONECT 25 24 64 65 66 CONECT 26 4 28 27 67 CONECT 27 26 68 69 70 CONECT 28 26 29 71 72 CONECT 29 30 28 73 74 CONECT 30 29 31 75 CONECT 31 33 30 32 CONECT 32 31 76 77 78 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 79 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 4 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 8 CONECT 45 8 CONECT 46 8 CONECT 47 11 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 15 CONECT 53 16 CONECT 54 18 CONECT 55 18 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 19 CONECT 60 22 CONECT 61 22 CONECT 62 23 CONECT 63 23 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 28 CONECT 73 29 CONECT 74 29 CONECT 75 30 CONECT 76 32 CONECT 77 32 CONECT 78 32 CONECT 79 35 MASTER 0 0 0 0 0 0 0 0 79 0 162 0 END SMILES for NP0043057 (kadcotrione C)[H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C(=O)C([H])=C2[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0043057 (kadcotrione C)InChI=1S/C30H44O5/c1-18(9-8-10-19(2)27(34)35)21(20(3)31)13-15-30(7)22-11-12-24-28(4,5)25(32)14-16-29(24,6)23(22)17-26(30)33/h10,17-18,21-22,24H,8-9,11-16H2,1-7H3,(H,34,35)/b19-10-/t18-,21-,22-,24+,29-,30+/m1/s1 3D Structure for NP0043057 (kadcotrione C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H44O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.6770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.31887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2Z,6R,7R)-7-{2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-3-yl]ethyl}-2,6-dimethyl-8-oxonon-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2Z,6R,7R)-7-{2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3aH,4H,5H,5aH,8H,9H-cyclopenta[a]naphthalen-3-yl]ethyl}-2,6-dimethyl-8-oxonon-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C(=O)C([H])=C2[C@@]1([H])C([H])([H])C([H])([H])[C@@]1([H])C(C(=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O5/c1-18(9-8-10-19(2)27(34)35)21(20(3)31)13-15-30(7)22-11-12-24-28(4,5)25(32)14-16-29(24,6)23(22)17-26(30)33/h10,17-18,21-22,24H,8-9,11-16H2,1-7H3,(H,34,35)/b19-10-/t18-,21-,22-,24+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JELSBSFWZHKWLL-DILKAXLLSA-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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