Showing NP-Card for caseabalansin B (NP0043597)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:57:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043597 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | caseabalansin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | caseabalansin B is found in Casearia balansae. It was first documented in 2013 (Wang, B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043597 (caseabalansin B)Mrv1652306212102573D 72 74 0 0 0 0 999 V2000 -2.1410 -4.1920 -4.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -3.5889 -3.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -2.7201 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -2.2144 -2.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -2.4035 -1.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4630 -1.2638 -2.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2009 -0.9157 -1.4683 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7606 -2.1309 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 0.3631 -2.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8057 0.3176 -3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 1.6598 -1.7248 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4561 1.8463 -0.2288 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2416 0.6860 0.4156 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7518 0.7045 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2869 2.0370 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 2.5168 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 3.8902 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 1.9422 -2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -0.0637 1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 0.1196 2.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4107 -1.1717 2.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -1.2597 4.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 -0.3131 4.9748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -2.7061 4.6332 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4434 -2.8710 6.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3086 -4.3286 6.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 0.9080 1.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 0.6454 2.7702 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5527 -0.6651 2.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8209 -0.7051 3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -0.8167 0.9396 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5201 -0.6839 0.0865 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1076 -4.8205 -5.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -4.0877 -3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -3.7627 -4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -1.5635 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5626 -2.4196 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -3.3090 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -2.1231 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.5488 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -0.3724 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -2.9913 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -1.8888 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -2.4622 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 0.4425 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 1.1857 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 0.3431 -4.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.5735 -3.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 2.5178 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 1.6867 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 1.9504 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 2.8067 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 0.2309 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 3.8563 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 4.5709 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 4.2555 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 0.7182 2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -3.2724 4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -3.0832 4.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -2.2860 6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 -2.4762 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -4.9336 6.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -4.7415 6.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -4.4234 7.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 1.9682 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 0.6907 3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 1.4654 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -1.5234 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -0.5925 4.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -1.8033 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.0990 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -1.5043 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 12 11 1 0 0 0 0 3 2 1 0 0 0 0 11 9 1 0 0 0 0 20 21 1 0 0 0 0 9 7 1 0 0 0 0 21 22 1 0 0 0 0 13 27 1 0 0 0 0 22 24 1 0 0 0 0 32 13 1 0 0 0 0 24 25 1 0 0 0 0 29 28 1 0 0 0 0 25 26 1 0 0 0 0 14 15 1 0 0 0 0 29 31 1 0 0 0 0 15 16 1 0 0 0 0 28 27 1 0 0 0 0 16 17 1 0 0 0 0 27 20 1 0 0 0 0 29 30 1 0 0 0 0 20 19 1 0 0 0 0 3 4 2 3 0 0 0 19 14 1 0 0 0 0 2 1 2 3 0 0 0 13 14 1 6 0 0 0 7 8 1 1 0 0 0 32 31 1 0 0 0 0 27 65 1 6 0 0 0 7 6 1 0 0 0 0 22 23 2 0 0 0 0 32 7 1 0 0 0 0 16 18 2 0 0 0 0 6 5 1 0 0 0 0 9 10 1 0 0 0 0 13 12 1 0 0 0 0 32 72 1 1 0 0 0 29 68 1 1 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 9 45 1 1 0 0 0 20 57 1 1 0 0 0 14 53 1 6 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 2 35 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 30 69 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 M END 3D MOL for NP0043597 (caseabalansin B)RDKit 3D 72 74 0 0 0 0 0 0 0 0999 V2000 -2.1410 -4.1920 -4.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -3.5889 -3.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -2.7201 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -2.2144 -2.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -2.4035 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -1.2638 -2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -0.9157 -1.4683 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7606 -2.1309 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 0.3631 -2.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8057 0.3176 -3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 1.6598 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 1.8463 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 0.6860 0.4156 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7518 0.7045 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2869 2.0370 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 2.5168 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 3.8902 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 1.9422 -2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -0.0637 1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 0.1196 2.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4107 -1.1717 2.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -1.2597 4.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 -0.3131 4.9748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -2.7061 4.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -2.8710 6.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -4.3286 6.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 0.9080 1.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 0.6454 2.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -0.6651 2.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8209 -0.7051 3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -0.8167 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -0.6839 0.0865 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1076 -4.8205 -5.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -4.0877 -3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -3.7627 -4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -1.5635 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5626 -2.4196 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -3.3090 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -2.1231 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.5488 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -0.3724 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -2.9913 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -1.8888 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -2.4622 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 0.4425 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 1.1857 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 0.3431 -4.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.5735 -3.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 2.5178 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 1.6867 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 1.9504 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 2.8067 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 0.2309 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 3.8563 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 4.5709 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 4.2555 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 0.7182 2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -3.2724 4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -3.0832 4.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -2.2860 6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 -2.4762 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -4.9336 6.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -4.7415 6.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -4.4234 7.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 1.9682 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 0.6907 3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 1.4654 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -1.5234 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -0.5925 4.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -1.8033 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.0990 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -1.5043 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 12 11 1 0 3 2 1 0 11 9 1 0 20 21 1 0 9 7 1 0 21 22 1 0 13 27 1 0 22 24 1 0 32 13 1 0 24 25 1 0 29 28 1 0 25 26 1 0 14 15 1 0 29 31 1 0 15 16 1 0 28 27 1 0 16 17 1 0 27 20 1 0 29 30 1 0 20 19 1 0 3 4 2 3 19 14 1 0 2 1 2 3 13 14 1 6 7 8 1 1 32 31 1 0 27 65 1 6 7 6 1 0 22 23 2 0 32 7 1 0 16 18 2 0 6 5 1 0 9 10 1 0 13 12 1 0 32 72 1 1 29 68 1 1 28 66 1 0 28 67 1 0 31 70 1 0 31 71 1 0 12 51 1 0 12 52 1 0 11 49 1 0 11 50 1 0 9 45 1 1 20 57 1 1 14 53 1 6 6 40 1 0 6 41 1 0 5 38 1 0 5 39 1 0 2 35 1 0 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 26 63 1 0 26 64 1 0 17 54 1 0 17 55 1 0 17 56 1 0 30 69 1 0 4 36 1 0 4 37 1 0 1 33 1 0 1 34 1 0 8 42 1 0 8 43 1 0 8 44 1 0 10 46 1 0 10 47 1 0 10 48 1 0 M END 3D SDF for NP0043597 (caseabalansin B)Mrv1652306212102573D 72 74 0 0 0 0 999 V2000 -2.1410 -4.1920 -4.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -3.5889 -3.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -2.7201 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -2.2144 -2.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -2.4035 -1.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4630 -1.2638 -2.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2009 -0.9157 -1.4683 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7606 -2.1309 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 0.3631 -2.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8057 0.3176 -3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 1.6598 -1.7248 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4561 1.8463 -0.2288 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2416 0.6860 0.4156 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7518 0.7045 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2869 2.0370 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 2.5168 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 3.8902 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 1.9422 -2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -0.0637 1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 0.1196 2.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4107 -1.1717 2.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -1.2597 4.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 -0.3131 4.9748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -2.7061 4.6332 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4434 -2.8710 6.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3086 -4.3286 6.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 0.9080 1.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 0.6454 2.7702 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5527 -0.6651 2.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8209 -0.7051 3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -0.8167 0.9396 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5201 -0.6839 0.0865 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1076 -4.8205 -5.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -4.0877 -3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -3.7627 -4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -1.5635 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5626 -2.4196 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -3.3090 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -2.1231 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.5488 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -0.3724 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -2.9913 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -1.8888 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -2.4622 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 0.4425 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 1.1857 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 0.3431 -4.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.5735 -3.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 2.5178 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 1.6867 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 1.9504 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 2.8067 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 0.2309 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 3.8563 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 4.5709 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 4.2555 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 0.7182 2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -3.2724 4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -3.0832 4.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -2.2860 6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 -2.4762 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -4.9336 6.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -4.7415 6.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -4.4234 7.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 1.9682 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 0.6907 3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 1.4654 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -1.5234 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -0.5925 4.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -1.8033 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.0990 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -1.5043 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 0 0 0 12 11 1 0 0 0 0 3 2 1 0 0 0 0 11 9 1 0 0 0 0 20 21 1 0 0 0 0 9 7 1 0 0 0 0 21 22 1 0 0 0 0 13 27 1 0 0 0 0 22 24 1 0 0 0 0 32 13 1 0 0 0 0 24 25 1 0 0 0 0 29 28 1 0 0 0 0 25 26 1 0 0 0 0 14 15 1 0 0 0 0 29 31 1 0 0 0 0 15 16 1 0 0 0 0 28 27 1 0 0 0 0 16 17 1 0 0 0 0 27 20 1 0 0 0 0 29 30 1 0 0 0 0 20 19 1 0 0 0 0 3 4 2 3 0 0 0 19 14 1 0 0 0 0 2 1 2 3 0 0 0 13 14 1 6 0 0 0 7 8 1 1 0 0 0 32 31 1 0 0 0 0 27 65 1 6 0 0 0 7 6 1 0 0 0 0 22 23 2 0 0 0 0 32 7 1 0 0 0 0 16 18 2 0 0 0 0 6 5 1 0 0 0 0 9 10 1 0 0 0 0 13 12 1 0 0 0 0 32 72 1 1 0 0 0 29 68 1 1 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 9 45 1 1 0 0 0 20 57 1 1 0 0 0 14 53 1 6 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 2 35 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 30 69 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 M END > <DATABASE_ID> NP0043597 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@@]2([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H40O6/c1-7-9-22(29)31-23-20-14-19(28)15-21-25(6,12-10-16(3)8-2)17(4)11-13-26(20,21)24(32-23)30-18(5)27/h8,17,19-21,23-24,28H,2-3,7,9-15H2,1,4-6H3/t17-,19-,20+,21+,23+,24+,25-,26-/m0/s1 > <INCHI_KEY> PPMBXKDPXYHOGH-SZJOAXPNSA-N > <FORMULA> C26H40O6 > <MOLECULAR_WEIGHT> 448.6 > <EXACT_MASS> 448.282489008 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 50.46005170478389 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3S,5R,6aR,7S,8S,10aR,10bS)-1-(acetyloxy)-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-decahydro-1H-naphtho[1,8a-c]furan-3-yl butanoate > <ALOGPS_LOGP> 4.14 > <JCHEM_LOGP> 4.861718816333333 > <ALOGPS_LOGS> -5.19 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.231381510947411 > <JCHEM_PKA_STRONGEST_BASIC> -2.6975937271116024 > <JCHEM_POLAR_SURFACE_AREA> 82.06 > <JCHEM_REFRACTIVITY> 120.90489999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.93e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3S,5R,6aR,7S,8S,10aR,10bS)-1-(acetyloxy)-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-decahydronaphtho[1,8a-c]furan-3-yl butanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043597 (caseabalansin B)RDKit 3D 72 74 0 0 0 0 0 0 0 0999 V2000 -2.1410 -4.1920 -4.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -3.5889 -3.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -2.7201 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -2.2144 -2.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -2.4035 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -1.2638 -2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 -0.9157 -1.4683 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7606 -2.1309 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 0.3631 -2.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8057 0.3176 -3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 1.6598 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 1.8463 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 0.6860 0.4156 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7518 0.7045 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2869 2.0370 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 2.5168 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 3.8902 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 1.9422 -2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -0.0637 1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 0.1196 2.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4107 -1.1717 2.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -1.2597 4.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 -0.3131 4.9748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -2.7061 4.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -2.8710 6.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -4.3286 6.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 0.9080 1.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 0.6454 2.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -0.6651 2.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8209 -0.7051 3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -0.8167 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -0.6839 0.0865 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1076 -4.8205 -5.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -4.0877 -3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -3.7627 -4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -1.5635 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5626 -2.4196 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -3.3090 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7809 -2.1231 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.5488 -3.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 -0.3724 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -2.9913 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -1.8888 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -2.4622 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 0.4425 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 1.1857 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 0.3431 -4.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.5735 -3.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 2.5178 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 1.6867 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5249 1.9504 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 2.8067 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 0.2309 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 3.8563 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 4.5709 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 4.2555 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 0.7182 2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -3.2724 4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -3.0832 4.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -2.2860 6.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 -2.4762 6.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -4.9336 6.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -4.7415 6.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -4.4234 7.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6359 1.9682 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 0.6907 3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 1.4654 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -1.5234 2.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -0.5925 4.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -1.8033 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.0990 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -1.5043 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 5 3 1 0 12 11 1 0 3 2 1 0 11 9 1 0 20 21 1 0 9 7 1 0 21 22 1 0 13 27 1 0 22 24 1 0 32 13 1 0 24 25 1 0 29 28 1 0 25 26 1 0 14 15 1 0 29 31 1 0 15 16 1 0 28 27 1 0 16 17 1 0 27 20 1 0 29 30 1 0 20 19 1 0 3 4 2 3 19 14 1 0 2 1 2 3 13 14 1 6 7 8 1 1 32 31 1 0 27 65 1 6 7 6 1 0 22 23 2 0 32 7 1 0 16 18 2 0 6 5 1 0 9 10 1 0 13 12 1 0 32 72 1 1 29 68 1 1 28 66 1 0 28 67 1 0 31 70 1 0 31 71 1 0 12 51 1 0 12 52 1 0 11 49 1 0 11 50 1 0 9 45 1 1 20 57 1 1 14 53 1 6 6 40 1 0 6 41 1 0 5 38 1 0 5 39 1 0 2 35 1 0 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 26 63 1 0 26 64 1 0 17 54 1 0 17 55 1 0 17 56 1 0 30 69 1 0 4 36 1 0 4 37 1 0 1 33 1 0 1 34 1 0 8 42 1 0 8 43 1 0 8 44 1 0 10 46 1 0 10 47 1 0 10 48 1 0 M END PDB for NP0043597 (caseabalansin B)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 -2.141 -4.192 -4.261 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.284 -3.589 -3.909 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.494 -2.720 -2.760 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.719 -2.214 -2.532 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.356 -2.404 -1.808 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.463 -1.264 -2.334 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.201 -0.916 -1.468 0.00 0.00 C+0 HETATM 8 C UNK 0 0.761 -2.131 -1.641 0.00 0.00 C+0 HETATM 9 C UNK 0 0.517 0.363 -2.045 0.00 0.00 C+0 HETATM 10 C UNK 0 0.806 0.318 -3.553 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.242 1.660 -1.725 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.456 1.846 -0.229 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.242 0.686 0.416 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.752 0.705 0.064 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.287 2.037 0.132 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.866 2.517 -0.998 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.408 3.890 -0.744 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.933 1.942 -2.074 0.00 0.00 O+0 HETATM 19 O UNK 0 -3.390 -0.064 1.091 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.659 0.120 2.313 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.411 -1.172 2.862 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.504 -1.260 4.216 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.651 -0.313 4.975 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.372 -2.706 4.633 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.443 -2.871 6.149 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.309 -4.329 6.558 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.386 0.908 1.945 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.135 0.645 2.770 0.00 0.00 C+0 HETATM 29 C UNK 0 0.553 -0.665 2.437 0.00 0.00 C+0 HETATM 30 O UNK 0 1.821 -0.705 3.087 0.00 0.00 O+0 HETATM 31 C UNK 0 0.778 -0.817 0.940 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.520 -0.684 0.087 0.00 0.00 C+0 HETATM 33 H UNK 0 -2.108 -4.821 -5.146 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.219 -4.088 -3.702 0.00 0.00 H+0 HETATM 35 H UNK 0 -4.152 -3.763 -4.545 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.914 -1.563 -1.684 0.00 0.00 H+0 HETATM 37 H UNK 0 -5.563 -2.420 -3.184 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.773 -3.309 -1.611 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.781 -2.123 -0.838 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.125 -1.549 -3.339 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.070 -0.372 -2.511 0.00 0.00 H+0 HETATM 42 H UNK 0 0.426 -2.991 -1.051 0.00 0.00 H+0 HETATM 43 H UNK 0 1.784 -1.889 -1.335 0.00 0.00 H+0 HETATM 44 H UNK 0 0.821 -2.462 -2.683 0.00 0.00 H+0 HETATM 45 H UNK 0 1.499 0.443 -1.559 0.00 0.00 H+0 HETATM 46 H UNK 0 1.406 1.186 -3.850 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.114 0.343 -4.147 0.00 0.00 H+0 HETATM 48 H UNK 0 1.375 -0.574 -3.831 0.00 0.00 H+0 HETATM 49 H UNK 0 0.331 2.518 -2.098 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.202 1.687 -2.251 0.00 0.00 H+0 HETATM 51 H UNK 0 0.525 1.950 0.251 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.957 2.807 -0.060 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.997 0.231 -0.878 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.140 3.856 0.068 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.590 4.571 -0.496 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.908 4.255 -1.645 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.300 0.718 2.970 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.182 -3.272 4.160 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.411 -3.083 4.266 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.648 -2.286 6.627 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.395 -2.476 6.524 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.111 -4.934 6.124 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.350 -4.742 6.228 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.362 -4.423 7.647 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.636 1.968 2.106 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.360 0.691 3.842 0.00 0.00 H+0 HETATM 67 H UNK 0 0.578 1.465 2.606 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.014 -1.523 2.804 0.00 0.00 H+0 HETATM 69 H UNK 0 1.670 -0.593 4.042 0.00 0.00 H+0 HETATM 70 H UNK 0 1.233 -1.803 0.800 0.00 0.00 H+0 HETATM 71 H UNK 0 1.540 -0.099 0.614 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.165 -1.504 0.421 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 3 1 35 CONECT 3 5 2 4 CONECT 4 3 36 37 CONECT 5 3 6 38 39 CONECT 6 7 5 40 41 CONECT 7 9 8 6 32 CONECT 8 7 42 43 44 CONECT 9 11 7 10 45 CONECT 10 9 46 47 48 CONECT 11 12 9 49 50 CONECT 12 11 13 51 52 CONECT 13 27 32 14 12 CONECT 14 15 19 13 53 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 54 55 56 CONECT 18 16 CONECT 19 20 14 CONECT 20 21 27 19 57 CONECT 21 20 22 CONECT 22 21 24 23 CONECT 23 22 CONECT 24 22 25 58 59 CONECT 25 24 26 60 61 CONECT 26 25 62 63 64 CONECT 27 13 28 20 65 CONECT 28 29 27 66 67 CONECT 29 28 31 30 68 CONECT 30 29 69 CONECT 31 29 32 70 71 CONECT 32 13 31 7 72 CONECT 33 1 CONECT 34 1 CONECT 35 2 CONECT 36 4 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 8 CONECT 43 8 CONECT 44 8 CONECT 45 9 CONECT 46 10 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 11 CONECT 51 12 CONECT 52 12 CONECT 53 14 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 20 CONECT 58 24 CONECT 59 24 CONECT 60 25 CONECT 61 25 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 29 CONECT 69 30 CONECT 70 31 CONECT 71 31 CONECT 72 32 MASTER 0 0 0 0 0 0 0 0 72 0 148 0 END SMILES for NP0043597 (caseabalansin B)[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@@]2([H])C1([H])[H] INCHI for NP0043597 (caseabalansin B)InChI=1S/C26H40O6/c1-7-9-22(29)31-23-20-14-19(28)15-21-25(6,12-10-16(3)8-2)17(4)11-13-26(20,21)24(32-23)30-18(5)27/h8,17,19-21,23-24,28H,2-3,7,9-15H2,1,4-6H3/t17-,19-,20+,21+,23+,24+,25-,26-/m0/s1 3D Structure for NP0043597 (caseabalansin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 448.6000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 448.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3S,5R,6aR,7S,8S,10aR,10bS)-1-(acetyloxy)-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-decahydro-1H-naphtho[1,8a-c]furan-3-yl butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3S,5R,6aR,7S,8S,10aR,10bS)-1-(acetyloxy)-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-decahydronaphtho[1,8a-c]furan-3-yl butanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])O[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H])[C@@]2([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H40O6/c1-7-9-22(29)31-23-20-14-19(28)15-21-25(6,12-10-16(3)8-2)17(4)11-13-26(20,21)24(32-23)30-18(5)27/h8,17,19-21,23-24,28H,2-3,7,9-15H2,1,4-6H3/t17-,19-,20+,21+,23+,24+,25-,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PPMBXKDPXYHOGH-SZJOAXPNSA-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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