Showing NP-Card for antiaroside M (NP0043695)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:01:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | antiaroside M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | antiaroside M is found in Antiaris toxicaria. It was first documented in 2013 (Liu, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043695 (antiaroside M)Mrv1652306212103013D 82 87 0 0 0 0 999 V2000 -2.1463 3.5813 5.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 2.2339 5.4853 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4897 2.1193 4.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 0.8376 4.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0943 0.7322 3.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.7678 2.0472 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4543 0.0148 1.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0064 0.0068 -0.3437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1334 1.2206 -0.7830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3588 0.9087 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 -0.1596 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 1.5433 -2.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0168 0.3254 -3.2192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9024 0.1884 -4.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3687 -0.8023 -5.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 1.5320 -5.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2206 2.0431 -5.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 1.3604 -6.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7775 1.1187 -7.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.9235 -8.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 1.1973 -9.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 1.6427 -11.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -0.0458 -9.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.1737 -8.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1203 2.5856 -6.1338 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2052 2.7318 -4.6249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7455 2.5732 -4.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1508 3.8646 -4.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 2.1645 -2.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0266 3.3415 -1.7342 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8757 2.9968 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4622 2.4708 0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4471 3.5306 -0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 2.2182 1.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9032 0.5909 5.7308 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4542 -0.7411 5.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 0.7571 6.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9509 -0.3371 6.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 2.0872 6.8681 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1548 3.1447 7.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 3.7642 6.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 4.4045 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 3.6099 4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.4469 5.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 0.0503 4.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 0.2364 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -1.0188 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 0.4403 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 -0.9342 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -0.0669 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 1.7162 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 2.3023 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -0.6190 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 0.3841 -3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.1969 -4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -1.6003 -4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 1.2924 -6.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 2.3032 -4.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 2.9377 -6.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.4942 -6.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 2.9175 -8.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -0.3579 -7.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -1.0194 -7.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 3.4891 -6.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 2.4334 -6.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 1.9404 -4.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 3.7024 -4.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 3.8709 -3.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 1.3907 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 4.2097 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 3.6611 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 2.2788 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 3.9117 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 4.2994 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 2.5238 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 2.8900 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 1.2943 5.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -0.8089 4.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 0.7017 7.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -1.1368 6.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 2.1219 7.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 3.9764 7.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 0 0 0 0 12 13 1 0 0 0 0 29 27 1 0 0 0 0 16 14 1 0 0 0 0 14 13 1 0 0 0 0 16 27 1 0 0 0 0 7 6 1 0 0 0 0 4 35 1 0 0 0 0 35 37 1 0 0 0 0 37 39 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 18 1 0 0 0 0 18 16 1 0 0 0 0 7 8 1 0 0 0 0 18 19 1 0 0 0 0 6 34 1 0 0 0 0 16 17 1 6 0 0 0 34 32 1 0 0 0 0 27 28 1 1 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 9 32 1 0 0 0 0 32 33 1 6 0 0 0 39 2 1 0 0 0 0 14 15 1 0 0 0 0 6 5 1 0 0 0 0 19 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 9 12 1 0 0 0 0 24 23 1 0 0 0 0 23 21 1 0 0 0 0 21 20 1 0 0 0 0 20 19 2 0 0 0 0 32 31 1 0 0 0 0 21 22 2 0 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 10 11 2 0 0 0 0 12 29 1 0 0 0 0 10 51 1 0 0 0 0 39 40 1 0 0 0 0 2 1 1 0 0 0 0 4 5 1 0 0 0 0 37 38 1 0 0 0 0 38 80 1 0 0 0 0 4 45 1 6 0 0 0 39 81 1 1 0 0 0 37 79 1 1 0 0 0 35 77 1 1 0 0 0 36 78 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 6 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 6 46 1 1 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 12 52 1 6 0 0 0 29 69 1 6 0 0 0 14 55 1 1 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 18 60 1 1 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 28 68 1 0 0 0 0 33 74 1 0 0 0 0 15 56 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 20 61 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 40 82 1 0 0 0 0 M END 3D MOL for NP0043695 (antiaroside M)RDKit 3D 82 87 0 0 0 0 0 0 0 0999 V2000 -2.1463 3.5813 5.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 2.2339 5.4853 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4897 2.1193 4.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 0.8376 4.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0943 0.7322 3.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.7678 2.0472 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4543 0.0148 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 0.0068 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 1.2206 -0.7830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3588 0.9087 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 -0.1596 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 1.5433 -2.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0168 0.3254 -3.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.1884 -4.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3687 -0.8023 -5.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 1.5320 -5.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2206 2.0431 -5.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 1.3604 -6.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7775 1.1187 -7.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.9235 -8.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 1.1973 -9.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 1.6427 -11.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -0.0458 -9.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.1737 -8.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 2.5856 -6.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 2.7318 -4.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 2.5732 -4.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1508 3.8646 -4.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 2.1645 -2.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0266 3.3415 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 2.9968 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 2.4708 0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4471 3.5306 -0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 2.2182 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 0.5909 5.7308 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4542 -0.7411 5.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 0.7571 6.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9509 -0.3371 6.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 2.0872 6.8681 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1548 3.1447 7.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 3.7642 6.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 4.4045 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 3.6099 4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.4469 5.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 0.0503 4.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 0.2364 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -1.0188 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 0.4403 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 -0.9342 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -0.0669 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 1.7162 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 2.3023 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -0.6190 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 0.3841 -3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.1969 -4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -1.6003 -4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 1.2924 -6.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 2.3032 -4.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 2.9377 -6.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.4942 -6.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 2.9175 -8.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -0.3579 -7.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -1.0194 -7.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 3.4891 -6.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 2.4334 -6.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 1.9404 -4.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 3.7024 -4.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 3.8709 -3.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 1.3907 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 4.2097 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 3.6611 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 2.2788 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 3.9117 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 4.2994 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 2.5238 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 2.8900 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 1.2943 5.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -0.8089 4.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 0.7017 7.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -1.1368 6.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 2.1219 7.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 3.9764 7.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 0 12 13 1 0 29 27 1 0 16 14 1 0 14 13 1 0 16 27 1 0 7 6 1 0 4 35 1 0 35 37 1 0 37 39 1 0 27 26 1 0 26 25 1 0 25 18 1 0 18 16 1 0 7 8 1 0 18 19 1 0 6 34 1 0 16 17 1 6 34 32 1 0 27 28 1 1 9 8 1 0 9 10 1 6 9 32 1 0 32 33 1 6 39 2 1 0 14 15 1 0 6 5 1 0 19 24 1 0 2 3 1 0 3 4 1 0 9 12 1 0 24 23 1 0 23 21 1 0 21 20 1 0 20 19 2 0 32 31 1 0 21 22 2 0 31 30 1 0 30 29 1 0 10 11 2 0 12 29 1 0 10 51 1 0 39 40 1 0 2 1 1 0 4 5 1 0 37 38 1 0 38 80 1 0 4 45 1 6 39 81 1 1 37 79 1 1 35 77 1 1 36 78 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 6 7 47 1 0 7 48 1 0 6 46 1 1 34 75 1 0 34 76 1 0 8 49 1 0 8 50 1 0 31 72 1 0 31 73 1 0 30 70 1 0 30 71 1 0 12 52 1 6 29 69 1 6 14 55 1 1 26 66 1 0 26 67 1 0 25 64 1 0 25 65 1 0 18 60 1 1 17 57 1 0 17 58 1 0 17 59 1 0 28 68 1 0 33 74 1 0 15 56 1 0 24 62 1 0 24 63 1 0 20 61 1 0 13 53 1 0 13 54 1 0 40 82 1 0 M END 3D SDF for NP0043695 (antiaroside M)Mrv1652306212103013D 82 87 0 0 0 0 999 V2000 -2.1463 3.5813 5.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 2.2339 5.4853 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4897 2.1193 4.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 0.8376 4.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0943 0.7322 3.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.7678 2.0472 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4543 0.0148 1.1203 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0064 0.0068 -0.3437 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1334 1.2206 -0.7830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3588 0.9087 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 -0.1596 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 1.5433 -2.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0168 0.3254 -3.2192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9024 0.1884 -4.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3687 -0.8023 -5.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 1.5320 -5.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2206 2.0431 -5.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 1.3604 -6.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7775 1.1187 -7.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.9235 -8.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 1.1973 -9.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 1.6427 -11.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -0.0458 -9.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.1737 -8.1638 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1203 2.5856 -6.1338 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2052 2.7318 -4.6249 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7455 2.5732 -4.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1508 3.8646 -4.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 2.1645 -2.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0266 3.3415 -1.7342 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8757 2.9968 -0.2535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4622 2.4708 0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4471 3.5306 -0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 2.2182 1.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9032 0.5909 5.7308 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4542 -0.7411 5.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 0.7571 6.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9509 -0.3371 6.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 2.0872 6.8681 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1548 3.1447 7.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 3.7642 6.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 4.4045 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 3.6099 4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.4469 5.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 0.0503 4.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 0.2364 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -1.0188 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 0.4403 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 -0.9342 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -0.0669 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 1.7162 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 2.3023 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -0.6190 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 0.3841 -3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.1969 -4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -1.6003 -4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 1.2924 -6.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 2.3032 -4.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 2.9377 -6.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.4942 -6.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 2.9175 -8.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -0.3579 -7.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -1.0194 -7.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 3.4891 -6.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 2.4334 -6.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 1.9404 -4.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 3.7024 -4.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 3.8709 -3.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 1.3907 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 4.2097 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 3.6611 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 2.2788 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 3.9117 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 4.2994 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 2.5238 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 2.8900 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 1.2943 5.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -0.8089 4.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 0.7017 7.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -1.1368 6.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 2.1219 7.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 3.9764 7.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 0 0 0 0 12 13 1 0 0 0 0 29 27 1 0 0 0 0 16 14 1 0 0 0 0 14 13 1 0 0 0 0 16 27 1 0 0 0 0 7 6 1 0 0 0 0 4 35 1 0 0 0 0 35 37 1 0 0 0 0 37 39 1 0 0 0 0 27 26 1 0 0 0 0 26 25 1 0 0 0 0 25 18 1 0 0 0 0 18 16 1 0 0 0 0 7 8 1 0 0 0 0 18 19 1 0 0 0 0 6 34 1 0 0 0 0 16 17 1 6 0 0 0 34 32 1 0 0 0 0 27 28 1 1 0 0 0 9 8 1 0 0 0 0 9 10 1 6 0 0 0 9 32 1 0 0 0 0 32 33 1 6 0 0 0 39 2 1 0 0 0 0 14 15 1 0 0 0 0 6 5 1 0 0 0 0 19 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 9 12 1 0 0 0 0 24 23 1 0 0 0 0 23 21 1 0 0 0 0 21 20 1 0 0 0 0 20 19 2 0 0 0 0 32 31 1 0 0 0 0 21 22 2 0 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 10 11 2 0 0 0 0 12 29 1 0 0 0 0 10 51 1 0 0 0 0 39 40 1 0 0 0 0 2 1 1 0 0 0 0 4 5 1 0 0 0 0 37 38 1 0 0 0 0 38 80 1 0 0 0 0 4 45 1 6 0 0 0 39 81 1 1 0 0 0 37 79 1 1 0 0 0 35 77 1 1 0 0 0 36 78 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 6 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 6 46 1 1 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 12 52 1 6 0 0 0 29 69 1 6 0 0 0 14 55 1 1 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 18 60 1 1 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 28 68 1 0 0 0 0 33 74 1 0 0 0 0 15 56 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 20 61 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 40 82 1 0 0 0 0 M END > <DATABASE_ID> NP0043695 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])[C@]23C([H])=O)[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17-,18+,19-,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1 > <INCHI_KEY> MFIXZHBJWSBQJA-IORAIBOJSA-N > <FORMULA> C29H42O11 > <MOLECULAR_WEIGHT> 566.644 > <EXACT_MASS> 566.272712172 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 59.28406783994929 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,5R,7S,10S,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > <ALOGPS_LOGP> -0.70 > <JCHEM_LOGP> -1.086399583333334 > <ALOGPS_LOGS> -2.61 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.211019695511247 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.151112639718403 > <JCHEM_PKA_STRONGEST_BASIC> -2.976455280825826 > <JCHEM_POLAR_SURFACE_AREA> 183.21 > <JCHEM_REFRACTIVITY> 138.302 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.41e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,5R,7S,10S,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043695 (antiaroside M)RDKit 3D 82 87 0 0 0 0 0 0 0 0999 V2000 -2.1463 3.5813 5.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 2.2339 5.4853 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4897 2.1193 4.4284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 0.8376 4.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0943 0.7322 3.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 0.7678 2.0472 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4543 0.0148 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 0.0068 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 1.2206 -0.7830 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3588 0.9087 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 -0.1596 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 1.5433 -2.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0168 0.3254 -3.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 0.1884 -4.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3687 -0.8023 -5.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 1.5320 -5.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2206 2.0431 -5.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 1.3604 -6.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7775 1.1187 -7.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.9235 -8.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 1.1973 -9.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 1.6427 -11.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -0.0458 -9.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.1737 -8.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 2.5856 -6.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 2.7318 -4.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 2.5732 -4.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1508 3.8646 -4.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 2.1645 -2.6641 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0266 3.3415 -1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 2.9968 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 2.4708 0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4471 3.5306 -0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 2.2182 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 0.5909 5.7308 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4542 -0.7411 5.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 0.7571 6.9387 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9509 -0.3371 6.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 2.0872 6.8681 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1548 3.1447 7.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 3.7642 6.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 4.4045 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 3.6099 4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 1.4469 5.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 0.0503 4.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 0.2364 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -1.0188 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 0.4403 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 -0.9342 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -0.0669 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 1.7162 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 2.3023 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -0.6190 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 0.3841 -3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.1969 -4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -1.6003 -4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 1.2924 -6.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 2.3032 -4.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 2.9377 -6.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 0.4942 -6.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 2.9175 -8.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -0.3579 -7.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -1.0194 -7.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 3.4891 -6.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 2.4334 -6.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 1.9404 -4.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 3.7024 -4.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 3.8709 -3.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 1.3907 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 4.2097 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 3.6611 -1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 2.2788 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 3.9117 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 4.2994 0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 2.5238 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 2.8900 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 1.2943 5.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -0.8089 4.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 0.7017 7.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 -1.1368 6.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 2.1219 7.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 3.9764 7.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 35 36 1 0 12 13 1 0 29 27 1 0 16 14 1 0 14 13 1 0 16 27 1 0 7 6 1 0 4 35 1 0 35 37 1 0 37 39 1 0 27 26 1 0 26 25 1 0 25 18 1 0 18 16 1 0 7 8 1 0 18 19 1 0 6 34 1 0 16 17 1 6 34 32 1 0 27 28 1 1 9 8 1 0 9 10 1 6 9 32 1 0 32 33 1 6 39 2 1 0 14 15 1 0 6 5 1 0 19 24 1 0 2 3 1 0 3 4 1 0 9 12 1 0 24 23 1 0 23 21 1 0 21 20 1 0 20 19 2 0 32 31 1 0 21 22 2 0 31 30 1 0 30 29 1 0 10 11 2 0 12 29 1 0 10 51 1 0 39 40 1 0 2 1 1 0 4 5 1 0 37 38 1 0 38 80 1 0 4 45 1 6 39 81 1 1 37 79 1 1 35 77 1 1 36 78 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 6 7 47 1 0 7 48 1 0 6 46 1 1 34 75 1 0 34 76 1 0 8 49 1 0 8 50 1 0 31 72 1 0 31 73 1 0 30 70 1 0 30 71 1 0 12 52 1 6 29 69 1 6 14 55 1 1 26 66 1 0 26 67 1 0 25 64 1 0 25 65 1 0 18 60 1 1 17 57 1 0 17 58 1 0 17 59 1 0 28 68 1 0 33 74 1 0 15 56 1 0 24 62 1 0 24 63 1 0 20 61 1 0 13 53 1 0 13 54 1 0 40 82 1 0 M END PDB for NP0043695 (antiaroside M)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 -2.146 3.581 5.311 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.455 2.234 5.485 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.490 2.119 4.428 0.00 0.00 O+0 HETATM 4 C UNK 0 0.131 0.838 4.418 0.00 0.00 C+0 HETATM 5 O UNK 0 1.094 0.732 3.355 0.00 0.00 O+0 HETATM 6 C UNK 0 0.511 0.768 2.047 0.00 0.00 C+0 HETATM 7 C UNK 0 1.454 0.015 1.120 0.00 0.00 C+0 HETATM 8 C UNK 0 1.006 0.007 -0.344 0.00 0.00 C+0 HETATM 9 C UNK 0 0.133 1.221 -0.783 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.359 0.909 -0.579 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.792 -0.160 -0.155 0.00 0.00 O+0 HETATM 12 C UNK 0 0.298 1.543 -2.315 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.017 0.325 -3.219 0.00 0.00 C+0 HETATM 14 C UNK 0 0.902 0.188 -4.438 0.00 0.00 C+0 HETATM 15 O UNK 0 0.369 -0.802 -5.310 0.00 0.00 O+0 HETATM 16 C UNK 0 1.115 1.532 -5.180 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.221 2.043 -5.773 0.00 0.00 C+0 HETATM 18 C UNK 0 2.211 1.360 -6.310 0.00 0.00 C+0 HETATM 19 C UNK 0 1.778 1.119 -7.733 0.00 0.00 C+0 HETATM 20 C UNK 0 1.909 1.924 -8.789 0.00 0.00 C+0 HETATM 21 C UNK 0 1.420 1.197 -9.959 0.00 0.00 C+0 HETATM 22 O UNK 0 1.390 1.643 -11.091 0.00 0.00 O+0 HETATM 23 O UNK 0 1.029 -0.046 -9.579 0.00 0.00 O+0 HETATM 24 C UNK 0 1.186 -0.174 -8.164 0.00 0.00 C+0 HETATM 25 C UNK 0 3.120 2.586 -6.134 0.00 0.00 C+0 HETATM 26 C UNK 0 3.205 2.732 -4.625 0.00 0.00 C+0 HETATM 27 C UNK 0 1.746 2.573 -4.170 0.00 0.00 C+0 HETATM 28 O UNK 0 1.151 3.865 -4.354 0.00 0.00 O+0 HETATM 29 C UNK 0 1.675 2.164 -2.664 0.00 0.00 C+0 HETATM 30 C UNK 0 2.027 3.341 -1.734 0.00 0.00 C+0 HETATM 31 C UNK 0 1.876 2.997 -0.254 0.00 0.00 C+0 HETATM 32 C UNK 0 0.462 2.471 0.077 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.447 3.531 -0.277 0.00 0.00 O+0 HETATM 34 C UNK 0 0.303 2.218 1.592 0.00 0.00 C+0 HETATM 35 C UNK 0 0.903 0.591 5.731 0.00 0.00 C+0 HETATM 36 O UNK 0 1.454 -0.741 5.746 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.022 0.757 6.939 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.951 -0.337 6.980 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.779 2.087 6.868 0.00 0.00 C+0 HETATM 40 O UNK 0 0.155 3.145 7.115 0.00 0.00 O+0 HETATM 41 H UNK 0 -2.869 3.764 6.112 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.425 4.404 5.285 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.676 3.610 4.353 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.209 1.447 5.354 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.620 0.050 4.271 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.448 0.236 2.064 0.00 0.00 H+0 HETATM 47 H UNK 0 1.572 -1.019 1.471 0.00 0.00 H+0 HETATM 48 H UNK 0 2.462 0.440 1.202 0.00 0.00 H+0 HETATM 49 H UNK 0 0.471 -0.934 -0.521 0.00 0.00 H+0 HETATM 50 H UNK 0 1.912 -0.067 -0.956 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.062 1.716 -0.852 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.458 2.302 -2.566 0.00 0.00 H+0 HETATM 53 H UNK 0 0.029 -0.619 -2.667 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.064 0.384 -3.546 0.00 0.00 H+0 HETATM 55 H UNK 0 1.872 -0.197 -4.098 0.00 0.00 H+0 HETATM 56 H UNK 0 0.181 -1.600 -4.783 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.707 1.292 -6.403 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.939 2.303 -4.989 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.070 2.938 -6.388 0.00 0.00 H+0 HETATM 60 H UNK 0 2.837 0.494 -6.044 0.00 0.00 H+0 HETATM 61 H UNK 0 2.313 2.918 -8.855 0.00 0.00 H+0 HETATM 62 H UNK 0 0.199 -0.358 -7.736 0.00 0.00 H+0 HETATM 63 H UNK 0 1.848 -1.019 -7.957 0.00 0.00 H+0 HETATM 64 H UNK 0 2.682 3.489 -6.574 0.00 0.00 H+0 HETATM 65 H UNK 0 4.109 2.433 -6.579 0.00 0.00 H+0 HETATM 66 H UNK 0 3.844 1.940 -4.215 0.00 0.00 H+0 HETATM 67 H UNK 0 3.634 3.702 -4.355 0.00 0.00 H+0 HETATM 68 H UNK 0 0.267 3.871 -3.949 0.00 0.00 H+0 HETATM 69 H UNK 0 2.435 1.391 -2.492 0.00 0.00 H+0 HETATM 70 H UNK 0 1.394 4.210 -1.952 0.00 0.00 H+0 HETATM 71 H UNK 0 3.060 3.661 -1.916 0.00 0.00 H+0 HETATM 72 H UNK 0 2.652 2.279 0.027 0.00 0.00 H+0 HETATM 73 H UNK 0 2.075 3.912 0.320 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.244 4.299 0.289 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.706 2.524 1.902 0.00 0.00 H+0 HETATM 76 H UNK 0 0.968 2.890 2.151 0.00 0.00 H+0 HETATM 77 H UNK 0 1.742 1.294 5.805 0.00 0.00 H+0 HETATM 78 H UNK 0 1.960 -0.809 4.912 0.00 0.00 H+0 HETATM 79 H UNK 0 0.572 0.702 7.859 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.390 -1.137 6.893 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.543 2.122 7.653 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.345 3.976 7.180 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 39 3 1 44 CONECT 3 2 4 CONECT 4 35 3 5 45 CONECT 5 6 4 CONECT 6 7 34 5 46 CONECT 7 6 8 47 48 CONECT 8 7 9 49 50 CONECT 9 8 10 32 12 CONECT 10 9 11 51 CONECT 11 10 CONECT 12 13 9 29 52 CONECT 13 12 14 53 54 CONECT 14 16 13 15 55 CONECT 15 14 56 CONECT 16 14 27 18 17 CONECT 17 16 57 58 59 CONECT 18 25 16 19 60 CONECT 19 18 24 20 CONECT 20 21 19 61 CONECT 21 23 20 22 CONECT 22 21 CONECT 23 24 21 CONECT 24 19 23 62 63 CONECT 25 26 18 64 65 CONECT 26 27 25 66 67 CONECT 27 29 16 26 28 CONECT 28 27 68 CONECT 29 27 30 12 69 CONECT 30 31 29 70 71 CONECT 31 32 30 72 73 CONECT 32 34 9 33 31 CONECT 33 32 74 CONECT 34 6 32 75 76 CONECT 35 36 4 37 77 CONECT 36 35 78 CONECT 37 35 39 38 79 CONECT 38 37 80 CONECT 39 37 2 40 81 CONECT 40 39 82 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 4 CONECT 46 6 CONECT 47 7 CONECT 48 7 CONECT 49 8 CONECT 50 8 CONECT 51 10 CONECT 52 12 CONECT 53 13 CONECT 54 13 CONECT 55 14 CONECT 56 15 CONECT 57 17 CONECT 58 17 CONECT 59 17 CONECT 60 18 CONECT 61 20 CONECT 62 24 CONECT 63 24 CONECT 64 25 CONECT 65 25 CONECT 66 26 CONECT 67 26 CONECT 68 28 CONECT 69 29 CONECT 70 30 CONECT 71 30 CONECT 72 31 CONECT 73 31 CONECT 74 33 CONECT 75 34 CONECT 76 34 CONECT 77 35 CONECT 78 36 CONECT 79 37 CONECT 80 38 CONECT 81 39 CONECT 82 40 MASTER 0 0 0 0 0 0 0 0 82 0 174 0 END SMILES for NP0043695 (antiaroside M)[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])[C@]23C([H])=O)[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]12C([H])([H])[H] INCHI for NP0043695 (antiaroside M)InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17-,18+,19-,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1 3D Structure for NP0043695 (antiaroside M) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H42O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 566.6440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 566.27271 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,5R,7S,10S,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,5R,7S,10S,11S,14R,15S,16R)-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(O[H])C([H])([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])C([H])([H])[C@]23C([H])=O)[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17-,18+,19-,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MFIXZHBJWSBQJA-IORAIBOJSA-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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