Showing NP-Card for 2-epicaseabalansin C (NP0043600)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:57:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043600 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2-epicaseabalansin C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2-epicaseabalansin C is found in Casearia balansae. It was first documented in 2013 (Wang, B., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043600 (2-epicaseabalansin C)Mrv1652306212102573D 74 76 0 0 0 0 999 V2000 3.7766 0.7751 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 0.9964 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 1.8834 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 2.0506 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 2.6236 -0.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0196 1.7117 -0.2736 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5609 2.2990 -0.1357 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7058 3.6838 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 2.4571 -1.5645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2294 3.4616 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.1138 -2.1791 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3949 0.2658 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7248 -0.9381 -1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8120 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -0.0521 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6324 -0.8609 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 -0.3825 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 1.0394 2.4932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4474 1.0258 3.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 2.0512 4.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.8979 5.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 2.9728 4.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 1.9477 1.4553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2729 1.2976 0.7917 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4961 -2.3088 0.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5136 -3.1078 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -4.5057 1.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8994 -5.0177 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -2.4247 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -1.1451 -0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3127 -1.1058 1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -1.7003 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -1.6432 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -2.1887 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 0.0782 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 1.2559 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 0.4557 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.5416 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 2.7060 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 3.4778 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 3.0570 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 0.7980 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 1.4176 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 3.5931 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 4.3829 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 4.1732 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 2.8655 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 3.1897 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 4.4717 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 3.5254 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 1.2944 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 0.5366 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 0.8112 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -0.5639 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -1.7756 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.0568 -3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -1.0647 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 1.3943 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 2.7181 6.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 0.9539 6.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 1.9363 5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 2.2037 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 2.8729 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 1.0521 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.5997 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -4.7534 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -5.0006 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -6.1078 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -4.7295 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 -4.5970 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -1.0410 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.6031 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -2.1188 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.1862 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 5 3 1 0 0 0 0 17 18 1 0 0 0 0 3 2 1 0 0 0 0 18 23 1 0 0 0 0 2 1 2 3 0 0 0 23 24 1 0 0 0 0 3 4 2 3 0 0 0 15 16 1 0 0 0 0 24 64 1 1 0 0 0 16 17 2 0 0 0 0 9 10 1 0 0 0 0 11 9 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 9 7 1 0 0 0 0 27 28 1 0 0 0 0 16 25 1 0 0 0 0 18 19 1 0 0 0 0 7 24 1 0 0 0 0 19 20 1 0 0 0 0 15 30 1 6 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 25 29 1 0 0 0 0 30 31 1 0 0 0 0 30 29 1 0 0 0 0 31 32 1 0 0 0 0 24 15 1 0 0 0 0 32 33 1 0 0 0 0 7 6 1 6 0 0 0 32 34 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 12 53 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 9 47 1 6 0 0 0 17 57 1 0 0 0 0 18 58 1 1 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 25 65 1 6 0 0 0 30 71 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 2 37 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 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 NP0043600 (2-epicaseabalansin C)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 3.7766 0.7751 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 0.9964 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 1.8834 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 2.0506 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 2.6236 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 1.7117 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 2.2990 -0.1357 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7058 3.6838 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 2.4571 -1.5645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2294 3.4616 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.1138 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.2658 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7248 -0.9381 -1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8120 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -0.0521 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6324 -0.8609 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 -0.3825 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 1.0394 2.4932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4474 1.0258 3.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 2.0512 4.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.8979 5.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 2.9728 4.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 1.9477 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 1.2976 0.7917 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4961 -2.3088 0.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5136 -3.1078 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -4.5057 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -5.0177 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -2.4247 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -1.1451 -0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3127 -1.1058 1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -1.7003 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -1.6432 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -2.1887 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 0.0782 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 1.2559 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 0.4557 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.5416 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 2.7060 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 3.4778 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 3.0570 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 0.7980 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 1.4176 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 3.5931 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 4.3829 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 4.1732 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 2.8655 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 3.1897 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 4.4717 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 3.5254 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 1.2944 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 0.5366 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 0.8112 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -0.5639 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -1.7756 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.0568 -3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -1.0647 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 1.3943 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 2.7181 6.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 0.9539 6.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 1.9363 5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 2.2037 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 2.8729 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 1.0521 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.5997 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -4.7534 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -5.0006 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -6.1078 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -4.7295 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 -4.5970 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -1.0410 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.6031 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -2.1188 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.1862 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 5 3 1 0 17 18 1 0 3 2 1 0 18 23 1 0 2 1 2 3 23 24 1 0 3 4 2 3 15 16 1 0 24 64 1 1 16 17 2 0 9 10 1 0 11 9 1 0 25 26 1 0 12 13 1 0 26 27 1 0 9 7 1 0 27 28 1 0 16 25 1 0 18 19 1 0 7 24 1 0 19 20 1 0 15 30 1 6 20 21 1 0 20 22 2 0 25 29 1 0 30 31 1 0 30 29 1 0 31 32 1 0 24 15 1 0 32 33 1 0 7 6 1 6 32 34 2 0 12 15 1 0 13 14 1 0 6 5 1 0 7 8 1 0 12 53 1 1 11 51 1 0 11 52 1 0 9 47 1 6 17 57 1 0 18 58 1 1 23 62 1 0 23 63 1 0 25 65 1 6 30 71 1 6 6 42 1 0 6 43 1 0 5 40 1 0 5 41 1 0 2 37 1 0 1 35 1 0 1 36 1 0 4 38 1 0 4 39 1 0 10 48 1 0 10 49 1 0 10 50 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 28 70 1 0 21 59 1 0 21 60 1 0 21 61 1 0 33 72 1 0 33 73 1 0 33 74 1 0 14 54 1 0 14 55 1 0 14 56 1 0 8 44 1 0 8 45 1 0 8 46 1 0 M END 3D SDF for NP0043600 (2-epicaseabalansin C)Mrv1652306212102573D 74 76 0 0 0 0 999 V2000 3.7766 0.7751 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 0.9964 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 1.8834 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 2.0506 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 2.6236 -0.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0196 1.7117 -0.2736 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5609 2.2990 -0.1357 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7058 3.6838 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 2.4571 -1.5645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2294 3.4616 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.1138 -2.1791 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3949 0.2658 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7248 -0.9381 -1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8120 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -0.0521 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6324 -0.8609 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 -0.3825 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 1.0394 2.4932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4474 1.0258 3.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 2.0512 4.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.8979 5.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 2.9728 4.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 1.9477 1.4553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2729 1.2976 0.7917 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4961 -2.3088 0.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5136 -3.1078 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -4.5057 1.5052 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8994 -5.0177 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -2.4247 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -1.1451 -0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3127 -1.1058 1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -1.7003 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -1.6432 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -2.1887 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 0.0782 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 1.2559 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 0.4557 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.5416 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 2.7060 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 3.4778 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 3.0570 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 0.7980 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 1.4176 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 3.5931 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 4.3829 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 4.1732 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 2.8655 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 3.1897 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 4.4717 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 3.5254 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 1.2944 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 0.5366 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 0.8112 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -0.5639 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -1.7756 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.0568 -3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -1.0647 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 1.3943 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 2.7181 6.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 0.9539 6.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 1.9363 5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 2.2037 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 2.8729 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 1.0521 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.5997 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -4.7534 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -5.0006 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -6.1078 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -4.7295 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 -4.5970 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -1.0410 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.6031 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -2.1188 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.1862 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 5 3 1 0 0 0 0 17 18 1 0 0 0 0 3 2 1 0 0 0 0 18 23 1 0 0 0 0 2 1 2 3 0 0 0 23 24 1 0 0 0 0 3 4 2 3 0 0 0 15 16 1 0 0 0 0 24 64 1 1 0 0 0 16 17 2 0 0 0 0 9 10 1 0 0 0 0 11 9 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 9 7 1 0 0 0 0 27 28 1 0 0 0 0 16 25 1 0 0 0 0 18 19 1 0 0 0 0 7 24 1 0 0 0 0 19 20 1 0 0 0 0 15 30 1 6 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 25 29 1 0 0 0 0 30 31 1 0 0 0 0 30 29 1 0 0 0 0 31 32 1 0 0 0 0 24 15 1 0 0 0 0 32 33 1 0 0 0 0 7 6 1 6 0 0 0 32 34 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 12 53 1 1 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 9 47 1 6 0 0 0 17 57 1 0 0 0 0 18 58 1 1 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 25 65 1 6 0 0 0 30 71 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 2 37 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 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> NP0043600 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]23C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H])[C@]([H])(OC([H])([H])C([H])([H])[H])O[C@]3([H])OC(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H40O7/c1-9-16(3)11-12-26(7)17(4)13-23(30-8)27-21(14-20(15-22(26)27)32-18(5)28)24(31-10-2)34-25(27)33-19(6)29/h9,14,17,20,22-25H,1,3,10-13,15H2,2,4-8H3/t17-,20-,22-,23-,24-,25+,26+,27+/m1/s1 > <INCHI_KEY> TWFKTSOJWWQSLG-HIBLTCLRSA-N > <FORMULA> C27H40O7 > <MOLECULAR_WEIGHT> 476.61 > <EXACT_MASS> 476.277403628 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 74 > <JCHEM_AVERAGE_POLARIZABILITY> 52.37517742577114 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3R,5S,6aR,7S,8R,10R,10aR)-5-(acetyloxy)-3-ethoxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate > <ALOGPS_LOGP> 4.32 > <JCHEM_LOGP> 4.071496640999998 > <ALOGPS_LOGS> -5.35 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -3.8300710640955775 > <JCHEM_POLAR_SURFACE_AREA> 80.29000000000002 > <JCHEM_REFRACTIVITY> 128.0073 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.12e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3R,5S,6aR,7S,8R,10R,10aR)-5-(acetyloxy)-3-ethoxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043600 (2-epicaseabalansin C)RDKit 3D 74 76 0 0 0 0 0 0 0 0999 V2000 3.7766 0.7751 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 0.9964 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4211 1.8834 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4136 2.0506 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1069 2.6236 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 1.7117 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5609 2.2990 -0.1357 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7058 3.6838 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 2.4571 -1.5645 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2294 3.4616 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.1138 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.2658 -1.2761 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7248 -0.9381 -1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8120 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -0.0521 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6324 -0.8609 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 -0.3825 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 1.0394 2.4932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4474 1.0258 3.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 2.0512 4.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.8979 5.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 2.9728 4.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 1.9477 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 1.2976 0.7917 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4961 -2.3088 0.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5136 -3.1078 1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -4.5057 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -5.0177 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -2.4247 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 -1.1451 -0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3127 -1.1058 1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -1.7003 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -1.6432 2.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -2.1887 -0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 0.0782 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 1.2559 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 0.4557 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 1.5416 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 2.7060 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 3.4778 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 3.0570 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 0.7980 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 1.4176 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 3.5931 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 4.3829 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 4.1732 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 2.8655 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 3.1897 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 4.4717 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 3.5254 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 1.2944 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 0.5366 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 0.8112 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -0.5639 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0231 -1.7756 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.0568 -3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -1.0647 2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 1.3943 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 2.7181 6.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 0.9539 6.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 1.9363 5.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 2.2037 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 2.8729 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 1.0521 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -2.5997 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -4.7534 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -5.0006 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -6.1078 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -4.7295 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 -4.5970 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -1.0410 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.6031 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 -2.1188 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 -2.1862 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 5 3 1 0 17 18 1 0 3 2 1 0 18 23 1 0 2 1 2 3 23 24 1 0 3 4 2 3 15 16 1 0 24 64 1 1 16 17 2 0 9 10 1 0 11 9 1 0 25 26 1 0 12 13 1 0 26 27 1 0 9 7 1 0 27 28 1 0 16 25 1 0 18 19 1 0 7 24 1 0 19 20 1 0 15 30 1 6 20 21 1 0 20 22 2 0 25 29 1 0 30 31 1 0 30 29 1 0 31 32 1 0 24 15 1 0 32 33 1 0 7 6 1 6 32 34 2 0 12 15 1 0 13 14 1 0 6 5 1 0 7 8 1 0 12 53 1 1 11 51 1 0 11 52 1 0 9 47 1 6 17 57 1 0 18 58 1 1 23 62 1 0 23 63 1 0 25 65 1 6 30 71 1 6 6 42 1 0 6 43 1 0 5 40 1 0 5 41 1 0 2 37 1 0 1 35 1 0 1 36 1 0 4 38 1 0 4 39 1 0 10 48 1 0 10 49 1 0 10 50 1 0 27 66 1 0 27 67 1 0 28 68 1 0 28 69 1 0 28 70 1 0 21 59 1 0 21 60 1 0 21 61 1 0 33 72 1 0 33 73 1 0 33 74 1 0 14 54 1 0 14 55 1 0 14 56 1 0 8 44 1 0 8 45 1 0 8 46 1 0 M END PDB for NP0043600 (2-epicaseabalansin 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 3.777 0.775 -3.198 0.00 0.00 C+0 HETATM 2 C UNK 0 4.627 0.996 -2.188 0.00 0.00 C+0 HETATM 3 C UNK 0 4.421 1.883 -1.052 0.00 0.00 C+0 HETATM 4 C UNK 0 5.414 2.051 -0.161 0.00 0.00 C+0 HETATM 5 C UNK 0 3.107 2.624 -0.878 0.00 0.00 C+0 HETATM 6 C UNK 0 2.020 1.712 -0.274 0.00 0.00 C+0 HETATM 7 C UNK 0 0.561 2.299 -0.136 0.00 0.00 C+0 HETATM 8 C UNK 0 0.706 3.684 0.547 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.072 2.457 -1.565 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.229 3.462 -1.688 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.489 1.114 -2.179 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.395 0.266 -1.276 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.725 -0.938 -1.983 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.857 -0.812 -2.835 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.699 -0.052 0.089 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.632 -0.861 0.973 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.284 -0.383 2.046 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.210 1.039 2.493 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.447 1.026 3.713 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.685 2.051 4.572 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.834 1.898 5.795 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.466 2.973 4.385 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.529 1.948 1.455 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.273 1.298 0.792 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.496 -2.309 0.599 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.514 -3.108 1.777 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.502 -4.506 1.505 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.899 -5.018 1.201 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.251 -2.425 -0.082 0.00 0.00 O+0 HETATM 30 C UNK 0 0.401 -1.145 -0.059 0.00 0.00 C+0 HETATM 31 O UNK 0 1.313 -1.106 1.050 0.00 0.00 O+0 HETATM 32 C UNK 0 2.514 -1.700 0.834 0.00 0.00 C+0 HETATM 33 C UNK 0 3.334 -1.643 2.086 0.00 0.00 C+0 HETATM 34 O UNK 0 2.904 -2.189 -0.217 0.00 0.00 O+0 HETATM 35 H UNK 0 4.042 0.078 -3.988 0.00 0.00 H+0 HETATM 36 H UNK 0 2.810 1.256 -3.279 0.00 0.00 H+0 HETATM 37 H UNK 0 5.573 0.456 -2.212 0.00 0.00 H+0 HETATM 38 H UNK 0 6.368 1.542 -0.256 0.00 0.00 H+0 HETATM 39 H UNK 0 5.300 2.706 0.698 0.00 0.00 H+0 HETATM 40 H UNK 0 3.273 3.478 -0.210 0.00 0.00 H+0 HETATM 41 H UNK 0 2.795 3.057 -1.833 0.00 0.00 H+0 HETATM 42 H UNK 0 1.986 0.798 -0.866 0.00 0.00 H+0 HETATM 43 H UNK 0 2.371 1.418 0.725 0.00 0.00 H+0 HETATM 44 H UNK 0 1.220 3.593 1.510 0.00 0.00 H+0 HETATM 45 H UNK 0 1.274 4.383 -0.076 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.254 4.173 0.729 0.00 0.00 H+0 HETATM 47 H UNK 0 0.699 2.865 -2.230 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.100 3.190 -1.092 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.918 4.472 -1.406 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.565 3.525 -2.730 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.985 1.294 -3.140 0.00 0.00 H+0 HETATM 52 H UNK 0 0.401 0.537 -2.455 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.326 0.811 -1.076 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.747 -0.564 -2.249 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.023 -1.776 -3.324 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.691 -0.057 -3.607 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.845 -1.065 2.680 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.230 1.394 2.687 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.044 2.718 6.488 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.068 0.954 6.294 0.00 0.00 H+0 HETATM 61 H UNK 0 0.223 1.936 5.519 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.271 2.204 0.697 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.250 2.873 1.965 0.00 0.00 H+0 HETATM 64 H UNK 0 0.380 1.052 1.642 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.304 -2.600 -0.080 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.803 -4.753 0.699 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.138 -5.001 2.412 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.899 -6.108 1.110 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.597 -4.729 1.994 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.285 -4.597 0.268 0.00 0.00 H+0 HETATM 71 H UNK 0 0.945 -1.041 -1.002 0.00 0.00 H+0 HETATM 72 H UNK 0 3.566 -0.603 2.329 0.00 0.00 H+0 HETATM 73 H UNK 0 2.792 -2.119 2.907 0.00 0.00 H+0 HETATM 74 H UNK 0 4.271 -2.186 1.931 0.00 0.00 H+0 CONECT 1 2 35 36 CONECT 2 3 1 37 CONECT 3 5 2 4 CONECT 4 3 38 39 CONECT 5 3 6 40 41 CONECT 6 7 5 42 43 CONECT 7 9 24 6 8 CONECT 8 7 44 45 46 CONECT 9 10 11 7 47 CONECT 10 9 48 49 50 CONECT 11 12 9 51 52 CONECT 12 11 13 15 53 CONECT 13 12 14 CONECT 14 13 54 55 56 CONECT 15 16 30 24 12 CONECT 16 15 17 25 CONECT 17 18 16 57 CONECT 18 17 23 19 58 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 59 60 61 CONECT 22 20 CONECT 23 18 24 62 63 CONECT 24 23 64 7 15 CONECT 25 26 16 29 65 CONECT 26 25 27 CONECT 27 26 28 66 67 CONECT 28 27 68 69 70 CONECT 29 25 30 CONECT 30 15 31 29 71 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 72 73 74 CONECT 34 32 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 4 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 9 CONECT 48 10 CONECT 49 10 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 14 CONECT 55 14 CONECT 56 14 CONECT 57 17 CONECT 58 18 CONECT 59 21 CONECT 60 21 CONECT 61 21 CONECT 62 23 CONECT 63 23 CONECT 64 24 CONECT 65 25 CONECT 66 27 CONECT 67 27 CONECT 68 28 CONECT 69 28 CONECT 70 28 CONECT 71 30 CONECT 72 33 CONECT 73 33 CONECT 74 33 MASTER 0 0 0 0 0 0 0 0 74 0 152 0 END SMILES for NP0043600 (2-epicaseabalansin C)[H]C([H])=C([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]23C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H])[C@]([H])(OC([H])([H])C([H])([H])[H])O[C@]3([H])OC(=O)C([H])([H])[H] INCHI for NP0043600 (2-epicaseabalansin C)InChI=1S/C27H40O7/c1-9-16(3)11-12-26(7)17(4)13-23(30-8)27-21(14-20(15-22(26)27)32-18(5)28)24(31-10-2)34-25(27)33-19(6)29/h9,14,17,20,22-25H,1,3,10-13,15H2,2,4-8H3/t17-,20-,22-,23-,24-,25+,26+,27+/m1/s1 3D Structure for NP0043600 (2-epicaseabalansin C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H40O7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 476.6100 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 476.27740 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3R,5S,6aR,7S,8R,10R,10aR)-5-(acetyloxy)-3-ethoxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3R,5S,6aR,7S,8R,10R,10aR)-5-(acetyloxy)-3-ethoxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-1-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])=C([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]23C(=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]12[H])[C@]([H])(OC([H])([H])C([H])([H])[H])O[C@]3([H])OC(=O)C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H40O7/c1-9-16(3)11-12-26(7)17(4)13-23(30-8)27-21(14-20(15-22(26)27)32-18(5)28)24(31-10-2)34-25(27)33-19(6)29/h9,14,17,20,22-25H,1,3,10-13,15H2,2,4-8H3/t17-,20-,22-,23-,24-,25+,26+,27+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TWFKTSOJWWQSLG-HIBLTCLRSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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General References |
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