Showing NP-Card for aphanamgrandin B (NP0041516)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 23:24:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:16:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0041516 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | aphanamgrandin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | aphanamgrandin B is found in Aphanamixis grandifolia Blume. It was first documented in 2012 (Zeng, Q., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0041516 (aphanamgrandin B)Mrv1652306212101243D 79 84 0 0 0 0 999 V2000 2.1034 -2.1220 -8.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -1.0388 -7.3290 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4792 -0.6030 -6.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -1.5584 -6.7014 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6536 -0.4684 -6.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 0.7188 -6.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -0.9390 -5.0565 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9191 -0.0352 -3.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6357 1.2594 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.2052 -3.0380 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0876 -1.1338 -2.6198 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7725 -0.8890 -1.2586 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7993 0.6452 -1.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0189 1.1083 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 1.0039 -1.6986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7930 0.4946 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 2.5328 -1.7992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5822 3.1929 -0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5928 2.7462 0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8597 3.5863 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 3.1266 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.2448 3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 0.7868 2.8592 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9038 0.3071 1.5063 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1290 0.8223 0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 1.2308 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1816 2.6546 4.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0740 1.5160 5.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 3.7926 5.0199 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4141 5.0834 4.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 5.0803 3.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2310 4.5963 2.2028 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8182 4.4088 4.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 3.1331 4.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 2.4181 4.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -2.4161 -9.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -1.7594 -8.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -3.0167 -7.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.1726 -7.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -1.4345 -5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.2407 -6.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.2084 -5.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -2.0151 -7.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -2.3264 -5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -1.0424 -5.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 -1.9479 -4.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 -0.5851 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 1.7126 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 1.9960 -4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 1.0672 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.7306 -3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -1.4379 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -1.9522 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -1.3430 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -1.3812 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 2.1388 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 1.0160 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 0.5068 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 0.7773 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 0.9088 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -0.5944 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 2.9429 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 2.8421 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 4.2783 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 3.0194 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 4.6613 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 3.3605 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 3.4148 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 0.5309 3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 0.1899 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -0.7586 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 1.8559 6.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.1721 5.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 0.6533 5.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 3.5862 4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 3.8796 6.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 6.1308 3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 5.2341 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 4.7997 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 7 5 1 0 0 0 0 15 13 1 0 0 0 0 5 4 1 0 0 0 0 21 19 1 0 0 0 0 4 2 1 0 0 0 0 22 23 1 0 0 0 0 2 1 1 0 0 0 0 23 24 1 0 0 0 0 2 3 1 0 0 0 0 13 12 1 0 0 0 0 15 16 1 1 0 0 0 12 11 1 0 0 0 0 10 15 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 27 1 0 0 0 0 24 26 1 0 0 0 0 21 32 1 0 0 0 0 19 26 1 0 0 0 0 27 29 1 0 0 0 0 19 18 1 0 0 0 0 32 31 1 0 0 0 0 10 8 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 15 17 1 0 0 0 0 27 28 1 1 0 0 0 8 9 1 0 0 0 0 27 34 1 0 0 0 0 17 18 1 0 0 0 0 31 33 1 0 0 0 0 34 33 1 0 0 0 0 8 7 1 0 0 0 0 34 35 2 0 0 0 0 26 13 1 0 0 0 0 5 6 2 0 0 0 0 13 14 1 6 0 0 0 19 20 1 6 0 0 0 26 25 1 6 0 0 0 24 25 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 24 71 1 6 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 10 51 1 6 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 8 47 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 2 39 1 6 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 31 77 1 6 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 M END 3D MOL for NP0041516 (aphanamgrandin B)RDKit 3D 79 84 0 0 0 0 0 0 0 0999 V2000 2.1034 -2.1220 -8.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -1.0388 -7.3290 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4792 -0.6030 -6.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -1.5584 -6.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -0.4684 -6.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 0.7188 -6.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -0.9390 -5.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -0.0352 -3.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6357 1.2594 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.2052 -3.0380 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0876 -1.1338 -2.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -0.8890 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 0.6452 -1.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0189 1.1083 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 1.0039 -1.6986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7930 0.4946 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 2.5328 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 3.1929 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 2.7462 0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8597 3.5863 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 3.1266 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.2448 3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 0.7868 2.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 0.3071 1.5063 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1290 0.8223 0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 1.2308 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1816 2.6546 4.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0740 1.5160 5.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 3.7926 5.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 5.0834 4.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 5.0803 3.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2310 4.5963 2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 4.4088 4.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 3.1331 4.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 2.4181 4.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -2.4161 -9.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -1.7594 -8.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -3.0167 -7.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.1726 -7.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -1.4345 -5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.2407 -6.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.2084 -5.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -2.0151 -7.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -2.3264 -5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -1.0424 -5.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 -1.9479 -4.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 -0.5851 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 1.7126 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 1.9960 -4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 1.0672 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.7306 -3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -1.4379 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -1.9522 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -1.3430 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -1.3812 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 2.1388 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 1.0160 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 0.5068 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 0.7773 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 0.9088 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -0.5944 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 2.9429 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 2.8421 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 4.2783 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 3.0194 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 4.6613 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 3.3605 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 3.4148 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 0.5309 3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 0.1899 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -0.7586 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 1.8559 6.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.1721 5.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 0.6533 5.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 3.5862 4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 3.8796 6.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 6.1308 3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 5.2341 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 4.7997 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 7 5 1 0 15 13 1 0 5 4 1 0 21 19 1 0 4 2 1 0 22 23 1 0 2 1 1 0 23 24 1 0 2 3 1 0 13 12 1 0 15 16 1 1 12 11 1 0 10 15 1 0 21 22 2 0 10 11 1 0 22 27 1 0 24 26 1 0 21 32 1 0 19 26 1 0 27 29 1 0 19 18 1 0 32 31 1 0 10 8 1 0 29 30 1 0 31 30 1 0 15 17 1 0 27 28 1 1 8 9 1 0 27 34 1 0 17 18 1 0 31 33 1 0 34 33 1 0 8 7 1 0 34 35 2 0 26 13 1 0 5 6 2 0 13 14 1 6 19 20 1 6 26 25 1 6 24 25 1 0 23 69 1 0 23 70 1 0 17 62 1 0 17 63 1 0 18 64 1 0 18 65 1 0 24 71 1 6 12 54 1 0 12 55 1 0 10 51 1 6 11 52 1 0 11 53 1 0 8 47 1 1 9 48 1 0 9 49 1 0 9 50 1 0 7 45 1 0 7 46 1 0 14 56 1 0 14 57 1 0 14 58 1 0 4 43 1 0 4 44 1 0 2 39 1 6 1 36 1 0 1 37 1 0 1 38 1 0 3 40 1 0 3 41 1 0 3 42 1 0 16 59 1 0 16 60 1 0 16 61 1 0 32 78 1 0 32 79 1 0 29 75 1 0 29 76 1 0 31 77 1 6 28 72 1 0 28 73 1 0 28 74 1 0 20 66 1 0 20 67 1 0 20 68 1 0 M END 3D SDF for NP0041516 (aphanamgrandin B)Mrv1652306212101243D 79 84 0 0 0 0 999 V2000 2.1034 -2.1220 -8.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -1.0388 -7.3290 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4792 -0.6030 -6.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -1.5584 -6.7014 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6536 -0.4684 -6.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 0.7188 -6.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -0.9390 -5.0565 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9191 -0.0352 -3.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6357 1.2594 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.2052 -3.0380 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0876 -1.1338 -2.6198 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7725 -0.8890 -1.2586 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7993 0.6452 -1.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0189 1.1083 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 1.0039 -1.6986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7930 0.4946 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 2.5328 -1.7992 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5822 3.1929 -0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5928 2.7462 0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8597 3.5863 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 3.1266 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.2448 3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 0.7868 2.8592 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9038 0.3071 1.5063 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1290 0.8223 0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 1.2308 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1816 2.6546 4.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0740 1.5160 5.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 3.7926 5.0199 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4141 5.0834 4.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 5.0803 3.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2310 4.5963 2.2028 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8182 4.4088 4.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 3.1331 4.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 2.4181 4.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -2.4161 -9.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -1.7594 -8.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -3.0167 -7.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.1726 -7.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -1.4345 -5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.2407 -6.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.2084 -5.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -2.0151 -7.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -2.3264 -5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -1.0424 -5.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 -1.9479 -4.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 -0.5851 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 1.7126 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 1.9960 -4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 1.0672 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.7306 -3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -1.4379 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -1.9522 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -1.3430 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -1.3812 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 2.1388 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 1.0160 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 0.5068 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 0.7773 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 0.9088 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -0.5944 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 2.9429 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 2.8421 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 4.2783 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 3.0194 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 4.6613 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 3.3605 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 3.4148 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 0.5309 3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 0.1899 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -0.7586 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 1.8559 6.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.1721 5.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 0.6533 5.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 3.5862 4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 3.8796 6.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 6.1308 3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 5.2341 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 4.7997 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 7 5 1 0 0 0 0 15 13 1 0 0 0 0 5 4 1 0 0 0 0 21 19 1 0 0 0 0 4 2 1 0 0 0 0 22 23 1 0 0 0 0 2 1 1 0 0 0 0 23 24 1 0 0 0 0 2 3 1 0 0 0 0 13 12 1 0 0 0 0 15 16 1 1 0 0 0 12 11 1 0 0 0 0 10 15 1 0 0 0 0 21 22 2 0 0 0 0 10 11 1 0 0 0 0 22 27 1 0 0 0 0 24 26 1 0 0 0 0 21 32 1 0 0 0 0 19 26 1 0 0 0 0 27 29 1 0 0 0 0 19 18 1 0 0 0 0 32 31 1 0 0 0 0 10 8 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 0 0 0 0 15 17 1 0 0 0 0 27 28 1 1 0 0 0 8 9 1 0 0 0 0 27 34 1 0 0 0 0 17 18 1 0 0 0 0 31 33 1 0 0 0 0 34 33 1 0 0 0 0 8 7 1 0 0 0 0 34 35 2 0 0 0 0 26 13 1 0 0 0 0 5 6 2 0 0 0 0 13 14 1 6 0 0 0 19 20 1 6 0 0 0 26 25 1 6 0 0 0 24 25 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 24 71 1 6 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 10 51 1 6 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 8 47 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 2 39 1 6 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 31 77 1 6 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 M END > <DATABASE_ID> NP0041516 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]34O[C@@]3([H])C([H])([H])C3=C(C([H])([H])[C@@]5([H])OC(=O)[C@]3(C([H])([H])[H])C([H])([H])O5)[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H44O5/c1-17(2)12-19(31)13-18(3)20-8-9-29(7)27(20,5)10-11-28(6)22-15-24-33-16-26(4,25(32)34-24)21(22)14-23-30(28,29)35-23/h17-18,20,23-24H,8-16H2,1-7H3/t18-,20-,23-,24+,26+,27-,28-,29-,30-/m0/s1 > <INCHI_KEY> WISPZIFZZQZKJH-NLKWDHOUSA-N > <FORMULA> C30H44O5 > <MOLECULAR_WEIGHT> 484.677 > <EXACT_MASS> 484.318874517 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 54.89699834560166 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4S,6R,7S,10S,11S,14S,17R)-1,7,11,14-tetramethyl-10-[(2S)-6-methyl-4-oxoheptan-2-yl]-5,18,21-trioxahexacyclo[15.2.2.0^{2,15}.0^{4,6}.0^{6,14}.0^{7,11}]henicos-2(15)-en-19-one > <ALOGPS_LOGP> 4.71 > <JCHEM_LOGP> 5.418471021999999 > <ALOGPS_LOGS> -5.56 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -3.982177080460992 > <JCHEM_POLAR_SURFACE_AREA> 65.13 > <JCHEM_REFRACTIVITY> 133.4069 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.34e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4S,6R,7S,10S,11S,14S,17R)-1,7,11,14-tetramethyl-10-[(2S)-6-methyl-4-oxoheptan-2-yl]-5,18,21-trioxahexacyclo[15.2.2.0^{2,15}.0^{4,6}.0^{6,14}.0^{7,11}]henicos-2(15)-en-19-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0041516 (aphanamgrandin B)RDKit 3D 79 84 0 0 0 0 0 0 0 0999 V2000 2.1034 -2.1220 -8.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -1.0388 -7.3290 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4792 -0.6030 -6.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 -1.5584 -6.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -0.4684 -6.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 0.7188 -6.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 -0.9390 -5.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -0.0352 -3.8161 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6357 1.2594 -4.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.2052 -3.0380 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0876 -1.1338 -2.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -0.8890 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 0.6452 -1.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0189 1.1083 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 1.0039 -1.6986 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7930 0.4946 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 2.5328 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 3.1929 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 2.7462 0.5226 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8597 3.5863 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 3.1266 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.2448 3.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 0.7868 2.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 0.3071 1.5063 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1290 0.8223 0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 1.2308 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1816 2.6546 4.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0740 1.5160 5.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 3.7926 5.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 5.0834 4.5149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 5.0803 3.5957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2310 4.5963 2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 4.4088 4.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 3.1331 4.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 2.4181 4.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -2.4161 -9.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -1.7594 -8.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -3.0167 -7.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -0.1726 -7.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7357 -1.4345 -5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.2407 -6.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 0.2084 -5.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -2.0151 -7.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -2.3264 -5.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -1.0424 -5.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 -1.9479 -4.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 -0.5851 -3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 1.7126 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 1.9960 -4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 1.0672 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 0.7306 -3.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -1.4379 -3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -1.9522 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -1.3430 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 -1.3812 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 2.1388 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 1.0160 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 0.5068 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 0.7773 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 0.9088 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -0.5944 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 2.9429 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 2.8421 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 4.2783 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 3.0194 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 4.6613 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 3.3605 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 3.4148 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 0.5309 3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 0.1899 3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -0.7586 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 1.8559 6.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.1721 5.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 0.6533 5.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 3.5862 4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 3.8796 6.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 6.1308 3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 5.2341 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 4.7997 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 7 5 1 0 15 13 1 0 5 4 1 0 21 19 1 0 4 2 1 0 22 23 1 0 2 1 1 0 23 24 1 0 2 3 1 0 13 12 1 0 15 16 1 1 12 11 1 0 10 15 1 0 21 22 2 0 10 11 1 0 22 27 1 0 24 26 1 0 21 32 1 0 19 26 1 0 27 29 1 0 19 18 1 0 32 31 1 0 10 8 1 0 29 30 1 0 31 30 1 0 15 17 1 0 27 28 1 1 8 9 1 0 27 34 1 0 17 18 1 0 31 33 1 0 34 33 1 0 8 7 1 0 34 35 2 0 26 13 1 0 5 6 2 0 13 14 1 6 19 20 1 6 26 25 1 6 24 25 1 0 23 69 1 0 23 70 1 0 17 62 1 0 17 63 1 0 18 64 1 0 18 65 1 0 24 71 1 6 12 54 1 0 12 55 1 0 10 51 1 6 11 52 1 0 11 53 1 0 8 47 1 1 9 48 1 0 9 49 1 0 9 50 1 0 7 45 1 0 7 46 1 0 14 56 1 0 14 57 1 0 14 58 1 0 4 43 1 0 4 44 1 0 2 39 1 6 1 36 1 0 1 37 1 0 1 38 1 0 3 40 1 0 3 41 1 0 3 42 1 0 16 59 1 0 16 60 1 0 16 61 1 0 32 78 1 0 32 79 1 0 29 75 1 0 29 76 1 0 31 77 1 6 28 72 1 0 28 73 1 0 28 74 1 0 20 66 1 0 20 67 1 0 20 68 1 0 M END PDB for NP0041516 (aphanamgrandin 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 2.103 -2.122 -8.210 0.00 0.00 C+0 HETATM 2 C UNK 0 1.478 -1.039 -7.329 0.00 0.00 C+0 HETATM 3 C UNK 0 2.479 -0.603 -6.255 0.00 0.00 C+0 HETATM 4 C UNK 0 0.176 -1.558 -6.701 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.654 -0.468 -6.037 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.522 0.719 -6.332 0.00 0.00 O+0 HETATM 7 C UNK 0 -1.720 -0.939 -5.056 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.919 -0.035 -3.816 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.636 1.259 -4.211 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.594 0.205 -3.038 0.00 0.00 C+0 HETATM 11 C UNK 0 0.088 -1.134 -2.620 0.00 0.00 C+0 HETATM 12 C UNK 0 0.773 -0.889 -1.259 0.00 0.00 C+0 HETATM 13 C UNK 0 0.799 0.645 -1.108 0.00 0.00 C+0 HETATM 14 C UNK 0 2.019 1.108 -1.971 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.611 1.004 -1.699 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.793 0.495 -0.814 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.698 2.533 -1.799 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.582 3.193 -0.416 0.00 0.00 C+0 HETATM 19 C UNK 0 0.593 2.746 0.523 0.00 0.00 C+0 HETATM 20 C UNK 0 1.860 3.586 0.202 0.00 0.00 C+0 HETATM 21 C UNK 0 0.186 3.127 2.007 0.00 0.00 C+0 HETATM 22 C UNK 0 0.187 2.245 3.043 0.00 0.00 C+0 HETATM 23 C UNK 0 0.541 0.787 2.859 0.00 0.00 C+0 HETATM 24 C UNK 0 0.904 0.307 1.506 0.00 0.00 C+0 HETATM 25 O UNK 0 2.129 0.822 0.992 0.00 0.00 O+0 HETATM 26 C UNK 0 0.917 1.231 0.309 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.182 2.655 4.496 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.074 1.516 5.542 0.00 0.00 C+0 HETATM 29 C UNK 0 0.712 3.793 5.020 0.00 0.00 C+0 HETATM 30 O UNK 0 0.414 5.083 4.515 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.661 5.080 3.596 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.231 4.596 2.203 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.818 4.409 4.077 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.630 3.133 4.485 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.585 2.418 4.774 0.00 0.00 O+0 HETATM 36 H UNK 0 1.417 -2.416 -9.011 0.00 0.00 H+0 HETATM 37 H UNK 0 3.025 -1.759 -8.678 0.00 0.00 H+0 HETATM 38 H UNK 0 2.348 -3.017 -7.627 0.00 0.00 H+0 HETATM 39 H UNK 0 1.259 -0.173 -7.965 0.00 0.00 H+0 HETATM 40 H UNK 0 2.736 -1.435 -5.590 0.00 0.00 H+0 HETATM 41 H UNK 0 3.405 -0.241 -6.714 0.00 0.00 H+0 HETATM 42 H UNK 0 2.077 0.208 -5.641 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.461 -2.015 -7.468 0.00 0.00 H+0 HETATM 44 H UNK 0 0.411 -2.326 -5.955 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.657 -1.042 -5.617 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.456 -1.948 -4.720 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.611 -0.585 -3.164 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.127 1.713 -3.346 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.948 1.996 -4.636 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.424 1.067 -4.947 0.00 0.00 H+0 HETATM 51 H UNK 0 0.084 0.731 -3.723 0.00 0.00 H+0 HETATM 52 H UNK 0 0.821 -1.438 -3.375 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.634 -1.952 -2.517 0.00 0.00 H+0 HETATM 54 H UNK 0 1.769 -1.343 -1.220 0.00 0.00 H+0 HETATM 55 H UNK 0 0.178 -1.381 -0.483 0.00 0.00 H+0 HETATM 56 H UNK 0 1.942 2.139 -2.315 0.00 0.00 H+0 HETATM 57 H UNK 0 2.954 1.016 -1.407 0.00 0.00 H+0 HETATM 58 H UNK 0 2.156 0.507 -2.876 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.689 0.777 0.238 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.745 0.909 -1.161 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.900 -0.594 -0.832 0.00 0.00 H+0 HETATM 62 H UNK 0 0.060 2.943 -2.473 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.655 2.842 -2.229 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.540 4.278 -0.579 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.536 3.019 0.101 0.00 0.00 H+0 HETATM 66 H UNK 0 1.654 4.661 0.182 0.00 0.00 H+0 HETATM 67 H UNK 0 2.292 3.361 -0.770 0.00 0.00 H+0 HETATM 68 H UNK 0 2.647 3.415 0.946 0.00 0.00 H+0 HETATM 69 H UNK 0 1.375 0.531 3.524 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.324 0.190 3.171 0.00 0.00 H+0 HETATM 71 H UNK 0 0.760 -0.759 1.417 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.418 1.856 6.528 0.00 0.00 H+0 HETATM 73 H UNK 0 0.960 1.172 5.661 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.699 0.653 5.288 0.00 0.00 H+0 HETATM 75 H UNK 0 1.769 3.586 4.811 0.00 0.00 H+0 HETATM 76 H UNK 0 0.629 3.880 6.110 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.954 6.131 3.489 0.00 0.00 H+0 HETATM 78 H UNK 0 0.605 5.234 1.900 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.078 4.800 1.539 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 4 1 3 39 CONECT 3 2 40 41 42 CONECT 4 5 2 43 44 CONECT 5 7 4 6 CONECT 6 5 CONECT 7 5 8 45 46 CONECT 8 10 9 7 47 CONECT 9 8 48 49 50 CONECT 10 15 11 8 51 CONECT 11 12 10 52 53 CONECT 12 13 11 54 55 CONECT 13 15 12 26 14 CONECT 14 13 56 57 58 CONECT 15 13 16 10 17 CONECT 16 15 59 60 61 CONECT 17 15 18 62 63 CONECT 18 19 17 64 65 CONECT 19 21 26 18 20 CONECT 20 19 66 67 68 CONECT 21 19 22 32 CONECT 22 23 21 27 CONECT 23 22 24 69 70 CONECT 24 23 26 25 71 CONECT 25 26 24 CONECT 26 24 19 13 25 CONECT 27 22 29 28 34 CONECT 28 27 72 73 74 CONECT 29 27 30 75 76 CONECT 30 29 31 CONECT 31 32 30 33 77 CONECT 32 21 31 78 79 CONECT 33 31 34 CONECT 34 27 33 35 CONECT 35 34 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 3 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 4 CONECT 45 7 CONECT 46 7 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 9 CONECT 51 10 CONECT 52 11 CONECT 53 11 CONECT 54 12 CONECT 55 12 CONECT 56 14 CONECT 57 14 CONECT 58 14 CONECT 59 16 CONECT 60 16 CONECT 61 16 CONECT 62 17 CONECT 63 17 CONECT 64 18 CONECT 65 18 CONECT 66 20 CONECT 67 20 CONECT 68 20 CONECT 69 23 CONECT 70 23 CONECT 71 24 CONECT 72 28 CONECT 73 28 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 31 CONECT 78 32 CONECT 79 32 MASTER 0 0 0 0 0 0 0 0 79 0 168 0 END SMILES for NP0041516 (aphanamgrandin B)[H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]34O[C@@]3([H])C([H])([H])C3=C(C([H])([H])[C@@]5([H])OC(=O)[C@]3(C([H])([H])[H])C([H])([H])O5)[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] INCHI for NP0041516 (aphanamgrandin B)InChI=1S/C30H44O5/c1-17(2)12-19(31)13-18(3)20-8-9-29(7)27(20,5)10-11-28(6)22-15-24-33-16-26(4,25(32)34-24)21(22)14-23-30(28,29)35-23/h17-18,20,23-24H,8-16H2,1-7H3/t18-,20-,23-,24+,26+,27-,28-,29-,30-/m0/s1 3D Structure for NP0041516 (aphanamgrandin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H44O5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.6770 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.31887 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4S,6R,7S,10S,11S,14S,17R)-1,7,11,14-tetramethyl-10-[(2S)-6-methyl-4-oxoheptan-2-yl]-5,18,21-trioxahexacyclo[15.2.2.0^{2,15}.0^{4,6}.0^{6,14}.0^{7,11}]henicos-2(15)-en-19-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4S,6R,7S,10S,11S,14S,17R)-1,7,11,14-tetramethyl-10-[(2S)-6-methyl-4-oxoheptan-2-yl]-5,18,21-trioxahexacyclo[15.2.2.0^{2,15}.0^{4,6}.0^{6,14}.0^{7,11}]henicos-2(15)-en-19-one | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])([H])C([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]34O[C@@]3([H])C([H])([H])C3=C(C([H])([H])[C@@]5([H])OC(=O)[C@]3(C([H])([H])[H])C([H])([H])O5)[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H44O5/c1-17(2)12-19(31)13-18(3)20-8-9-29(7)27(20,5)10-11-28(6)22-15-24-33-16-26(4,25(32)34-24)21(22)14-23-30(28,29)35-23/h17-18,20,23-24H,8-16H2,1-7H3/t18-,20-,23-,24+,26+,27-,28-,29-,30-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WISPZIFZZQZKJH-NLKWDHOUSA-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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