Showing NP-Card for trichinenlide O (NP0043758)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:04:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043758 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | trichinenlide O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | trichinenlide O is found in Trichilia sinensis. It was first documented in 2013 (Xu, J. -B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043758 (trichinenlide O)Mrv1652306212103043D 96100 0 0 0 0 999 V2000 -3.6350 -3.2636 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -2.8925 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.8334 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -2.4792 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -2.8518 2.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -1.7130 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -1.4104 1.2585 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2994 -1.8534 0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7480 -2.0280 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -3.2718 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 -0.7845 -1.0873 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7958 -1.1604 -2.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1636 -1.5240 -2.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 -1.3730 -3.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -1.8363 -3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -0.9138 -4.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -2.2048 -3.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -2.1135 -3.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -3.2341 -3.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -4.2193 -4.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.6957 -0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8525 1.2369 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 0.7111 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 1.2486 1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 0.0836 1.6734 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7626 0.1238 3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 1.0082 1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4837 2.3083 1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 2.5617 3.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 3.9094 3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 1.8244 3.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 1.3087 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 1.2465 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.8601 -0.0748 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7085 1.7726 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 1.2370 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 2.3059 2.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.0536 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 0.8554 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 1.1684 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 0.4793 -2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.3796 -2.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4301 0.3649 -4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 1.1564 -5.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.7814 -6.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 -0.1948 -6.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -0.4530 -5.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 1.4969 -2.2859 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9004 2.9206 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 1.4036 -3.0098 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1426 2.1700 -2.3035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3426 1.7356 -0.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3793 -3.4668 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -4.1584 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -2.4490 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -2.6741 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -3.0844 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -2.0332 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -2.5739 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -2.6192 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -1.0946 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -3.2682 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -3.9492 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.7187 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -0.7752 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -0.2765 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 -2.8880 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -1.7379 -3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 -1.2192 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -4.6999 -3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -3.7702 -5.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -4.9801 -4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 0.6191 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 1.2927 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 2.2524 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 0.8154 3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 0.5568 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 4.0866 4.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 4.6841 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.9442 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -0.1630 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.9038 3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8906 2.6451 2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 3.1536 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -0.6064 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 1.9029 -4.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 1.0902 -7.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -1.2310 -5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 3.0213 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 3.2032 -3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 3.6735 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 1.7892 -4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 0.3591 -3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 2.0929 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 3.2391 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 2.6615 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 0 0 0 42 43 1 0 0 0 0 32 27 1 0 0 0 0 48 49 1 1 0 0 0 4 3 1 0 0 0 0 8 9 1 1 0 0 0 11 12 1 0 0 0 0 8 10 1 0 0 0 0 3 2 2 0 0 0 0 11 65 1 6 0 0 0 12 17 1 0 0 0 0 39 40 2 0 0 0 0 43 47 2 0 0 0 0 23 24 2 0 0 0 0 7 6 1 0 0 0 0 52 32 1 0 0 0 0 47 46 1 0 0 0 0 46 45 1 0 0 0 0 45 44 2 0 0 0 0 44 43 1 0 0 0 0 2 1 1 0 0 0 0 17 18 2 0 0 0 0 4 5 2 0 0 0 0 17 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 6 0 0 0 52 51 1 0 0 0 0 25 26 1 1 0 0 0 32 33 2 0 0 0 0 52 96 1 1 0 0 0 48 50 1 0 0 0 0 34 35 1 0 0 0 0 50 51 1 0 0 0 0 27 28 1 0 0 0 0 48 33 1 0 0 0 0 28 29 1 0 0 0 0 8 7 1 0 0 0 0 29 30 1 0 0 0 0 7 25 1 0 0 0 0 29 31 2 0 0 0 0 25 23 1 0 0 0 0 12 13 1 0 0 0 0 23 21 1 0 0 0 0 13 14 1 0 0 0 0 21 52 1 0 0 0 0 14 15 1 0 0 0 0 11 8 1 0 0 0 0 14 16 2 0 0 0 0 48 42 1 0 0 0 0 35 36 1 0 0 0 0 33 34 1 0 0 0 0 36 38 2 0 0 0 0 34 39 1 0 0 0 0 36 37 1 0 0 0 0 39 41 1 0 0 0 0 3 57 1 0 0 0 0 41 42 1 0 0 0 0 2 56 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 7 58 1 1 0 0 0 27 77 1 1 0 0 0 12 66 1 6 0 0 0 50 92 1 0 0 0 0 50 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 34 81 1 1 0 0 0 42 85 1 1 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 49 91 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 47 88 1 0 0 0 0 45 87 1 0 0 0 0 44 86 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 26 76 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 M END 3D MOL for NP0043758 (trichinenlide O)RDKit 3D 96100 0 0 0 0 0 0 0 0999 V2000 -3.6350 -3.2636 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -2.8925 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.8334 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -2.4792 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -2.8518 2.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -1.7130 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -1.4104 1.2585 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2994 -1.8534 0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7480 -2.0280 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -3.2718 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 -0.7845 -1.0873 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7958 -1.1604 -2.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1636 -1.5240 -2.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 -1.3730 -3.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -1.8363 -3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -0.9138 -4.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -2.2048 -3.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -2.1135 -3.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -3.2341 -3.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -4.2193 -4.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.6957 -0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8525 1.2369 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 0.7111 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 1.2486 1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 0.0836 1.6734 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7626 0.1238 3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 1.0082 1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4837 2.3083 1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 2.5617 3.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 3.9094 3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 1.8244 3.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 1.3087 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 1.2465 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.8601 -0.0748 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7085 1.7726 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 1.2370 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 2.3059 2.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.0536 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 0.8554 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 1.1684 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 0.4793 -2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.3796 -2.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4301 0.3649 -4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 1.1564 -5.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.7814 -6.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 -0.1948 -6.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -0.4530 -5.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 1.4969 -2.2859 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9004 2.9206 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 1.4036 -3.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 2.1700 -2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 1.7356 -0.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3793 -3.4668 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -4.1584 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -2.4490 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -2.6741 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -3.0844 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -2.0332 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -2.5739 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -2.6192 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -1.0946 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -3.2682 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -3.9492 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.7187 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -0.7752 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -0.2765 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 -2.8880 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -1.7379 -3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 -1.2192 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -4.6999 -3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -3.7702 -5.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -4.9801 -4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 0.6191 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 1.2927 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 2.2524 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 0.8154 3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 0.5568 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 4.0866 4.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 4.6841 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.9442 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -0.1630 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.9038 3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8906 2.6451 2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 3.1536 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -0.6064 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 1.9029 -4.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 1.0902 -7.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -1.2310 -5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 3.0213 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 3.2032 -3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 3.6735 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 1.7892 -4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 0.3591 -3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 2.0929 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 3.2391 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 2.6615 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 42 43 1 0 32 27 1 0 48 49 1 1 4 3 1 0 8 9 1 1 11 12 1 0 8 10 1 0 3 2 2 0 11 65 1 6 12 17 1 0 39 40 2 0 43 47 2 0 23 24 2 0 7 6 1 0 52 32 1 0 47 46 1 0 46 45 1 0 45 44 2 0 44 43 1 0 2 1 1 0 17 18 2 0 4 5 2 0 17 19 1 0 4 6 1 0 19 20 1 0 11 21 1 0 21 22 1 6 52 51 1 0 25 26 1 1 32 33 2 0 52 96 1 1 48 50 1 0 34 35 1 0 50 51 1 0 27 28 1 0 48 33 1 0 28 29 1 0 8 7 1 0 29 30 1 0 7 25 1 0 29 31 2 0 25 23 1 0 12 13 1 0 23 21 1 0 13 14 1 0 21 52 1 0 14 15 1 0 11 8 1 0 14 16 2 0 48 42 1 0 35 36 1 0 33 34 1 0 36 38 2 0 34 39 1 0 36 37 1 0 39 41 1 0 3 57 1 0 41 42 1 0 2 56 1 0 1 53 1 0 1 54 1 0 1 55 1 0 7 58 1 1 27 77 1 1 12 66 1 6 50 92 1 0 50 93 1 0 51 94 1 0 51 95 1 0 34 81 1 1 42 85 1 1 49 89 1 0 49 90 1 0 49 91 1 0 9 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 10 64 1 0 47 88 1 0 45 87 1 0 44 86 1 0 20 70 1 0 20 71 1 0 20 72 1 0 22 73 1 0 22 74 1 0 22 75 1 0 26 76 1 0 30 78 1 0 30 79 1 0 30 80 1 0 15 67 1 0 15 68 1 0 15 69 1 0 37 82 1 0 37 83 1 0 37 84 1 0 M END 3D SDF for NP0043758 (trichinenlide O)Mrv1652306212103043D 96100 0 0 0 0 999 V2000 -3.6350 -3.2636 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -2.8925 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.8334 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -2.4792 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -2.8518 2.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -1.7130 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -1.4104 1.2585 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2994 -1.8534 0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7480 -2.0280 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -3.2718 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 -0.7845 -1.0873 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7958 -1.1604 -2.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1636 -1.5240 -2.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 -1.3730 -3.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -1.8363 -3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -0.9138 -4.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -2.2048 -3.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -2.1135 -3.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -3.2341 -3.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -4.2193 -4.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.6957 -0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8525 1.2369 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 0.7111 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 1.2486 1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 0.0836 1.6734 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7626 0.1238 3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 1.0082 1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4837 2.3083 1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 2.5617 3.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 3.9094 3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 1.8244 3.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 1.3087 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 1.2465 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.8601 -0.0748 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7085 1.7726 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 1.2370 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 2.3059 2.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.0536 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 0.8554 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 1.1684 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 0.4793 -2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.3796 -2.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4301 0.3649 -4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 1.1564 -5.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.7814 -6.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 -0.1948 -6.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -0.4530 -5.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 1.4969 -2.2859 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9004 2.9206 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 1.4036 -3.0098 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1426 2.1700 -2.3035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3426 1.7356 -0.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3793 -3.4668 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -4.1584 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -2.4490 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -2.6741 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -3.0844 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -2.0332 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -2.5739 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -2.6192 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -1.0946 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -3.2682 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -3.9492 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.7187 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -0.7752 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -0.2765 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 -2.8880 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -1.7379 -3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 -1.2192 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -4.6999 -3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -3.7702 -5.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -4.9801 -4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 0.6191 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 1.2927 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 2.2524 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 0.8154 3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 0.5568 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 4.0866 4.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 4.6841 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.9442 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -0.1630 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.9038 3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8906 2.6451 2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 3.1536 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -0.6064 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 1.9029 -4.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 1.0902 -7.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -1.2310 -5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 3.0213 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 3.2032 -3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 3.6735 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 1.7892 -4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 0.3591 -3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 2.0929 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 3.2391 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 2.6615 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 0 0 0 42 43 1 0 0 0 0 32 27 1 0 0 0 0 48 49 1 1 0 0 0 4 3 1 0 0 0 0 8 9 1 1 0 0 0 11 12 1 0 0 0 0 8 10 1 0 0 0 0 3 2 2 0 0 0 0 11 65 1 6 0 0 0 12 17 1 0 0 0 0 39 40 2 0 0 0 0 43 47 2 0 0 0 0 23 24 2 0 0 0 0 7 6 1 0 0 0 0 52 32 1 0 0 0 0 47 46 1 0 0 0 0 46 45 1 0 0 0 0 45 44 2 0 0 0 0 44 43 1 0 0 0 0 2 1 1 0 0 0 0 17 18 2 0 0 0 0 4 5 2 0 0 0 0 17 19 1 0 0 0 0 4 6 1 0 0 0 0 19 20 1 0 0 0 0 11 21 1 0 0 0 0 21 22 1 6 0 0 0 52 51 1 0 0 0 0 25 26 1 1 0 0 0 32 33 2 0 0 0 0 52 96 1 1 0 0 0 48 50 1 0 0 0 0 34 35 1 0 0 0 0 50 51 1 0 0 0 0 27 28 1 0 0 0 0 48 33 1 0 0 0 0 28 29 1 0 0 0 0 8 7 1 0 0 0 0 29 30 1 0 0 0 0 7 25 1 0 0 0 0 29 31 2 0 0 0 0 25 23 1 0 0 0 0 12 13 1 0 0 0 0 23 21 1 0 0 0 0 13 14 1 0 0 0 0 21 52 1 0 0 0 0 14 15 1 0 0 0 0 11 8 1 0 0 0 0 14 16 2 0 0 0 0 48 42 1 0 0 0 0 35 36 1 0 0 0 0 33 34 1 0 0 0 0 36 38 2 0 0 0 0 34 39 1 0 0 0 0 36 37 1 0 0 0 0 39 41 1 0 0 0 0 3 57 1 0 0 0 0 41 42 1 0 0 0 0 2 56 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 7 58 1 1 0 0 0 27 77 1 1 0 0 0 12 66 1 6 0 0 0 50 92 1 0 0 0 0 50 93 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 34 81 1 1 0 0 0 42 85 1 1 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 49 91 1 0 0 0 0 9 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 47 88 1 0 0 0 0 45 87 1 0 0 0 0 44 86 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 22 75 1 0 0 0 0 26 76 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 M END > <DATABASE_ID> NP0043758 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]12C(=O)[C@](C([H])([H])[H])([C@]3([H])C(=C4[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C(\[H])=C(/[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C37H44O15/c1-10-11-22(41)51-33-34(5,6)27(26(30(42)46-9)49-18(3)39)36(8)21-12-14-35(7)24(23(21)29(50-19(4)40)37(33,45)32(36)44)25(48-17(2)38)31(43)52-28(35)20-13-15-47-16-20/h10-11,13,15-16,21,25-29,33,45H,12,14H2,1-9H3/b11-10+/t21-,25+,26+,27-,28-,29-,33-,35+,36+,37-/m0/s1 > <INCHI_KEY> MBGIGFVWRPHBRZ-LYNSTXOLSA-N > <FORMULA> C37H44O15 > <MOLECULAR_WEIGHT> 728.744 > <EXACT_MASS> 728.268020717 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 71.66485697502802 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,5R,6R,9R,12S,13S,14S,16S)-9,12-bis(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2E)-but-2-enoate > <ALOGPS_LOGP> 2.81 > <JCHEM_LOGP> 3.0033078046666652 > <ALOGPS_LOGS> -4.23 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.100027447258258 > <JCHEM_PKA_STRONGEST_BASIC> -2.8887656572719487 > <JCHEM_POLAR_SURFACE_AREA> 208.23999999999995 > <JCHEM_REFRACTIVITY> 174.95139999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.33e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,5R,6R,9R,12S,13S,14S,16S)-9,12-bis(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2E)-but-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043758 (trichinenlide O)RDKit 3D 96100 0 0 0 0 0 0 0 0999 V2000 -3.6350 -3.2636 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 -2.8925 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.8334 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -2.4792 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -2.8518 2.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -1.7130 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -1.4104 1.2585 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2994 -1.8534 0.0783 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7480 -2.0280 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -3.2718 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 -0.7845 -1.0873 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7958 -1.1604 -2.4654 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1636 -1.5240 -2.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9624 -1.3730 -3.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -1.8363 -3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 -0.9138 -4.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -2.2048 -3.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -2.1135 -3.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -3.2341 -3.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -4.2193 -4.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 0.6957 -0.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8525 1.2369 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 0.7111 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 1.2486 1.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 0.0836 1.6734 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7626 0.1238 3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 1.0082 1.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4837 2.3083 1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 2.5617 3.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 3.9094 3.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 1.8244 3.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 1.3087 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 1.2465 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.8601 -0.0748 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7085 1.7726 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 1.2370 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 2.3059 2.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.0536 2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 0.8554 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8563 1.1684 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 0.4793 -2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.3796 -2.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4301 0.3649 -4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 1.1564 -5.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 0.7814 -6.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 -0.1948 -6.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -0.4530 -5.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 1.4969 -2.2859 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9004 2.9206 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0404 1.4036 -3.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 2.1700 -2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 1.7356 -0.8438 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3793 -3.4668 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -4.1584 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -2.4490 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 -2.6741 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -3.0844 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -2.0332 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -2.5739 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 -2.6192 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -1.0946 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -3.2682 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -3.9492 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -3.7187 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -0.7752 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -0.2765 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3336 -2.8880 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -1.7379 -3.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 -1.2192 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -4.6999 -3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 -3.7702 -5.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -4.9801 -4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 0.6191 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 1.2927 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 2.2524 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 0.8154 3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 0.5568 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 4.0866 4.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 4.6841 2.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 3.9442 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -0.1630 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.9038 3.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8906 2.6451 2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 3.1536 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -0.6064 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 1.9029 -4.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 1.0902 -7.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -1.2310 -5.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 3.0213 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 3.2032 -3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 3.6735 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 1.7892 -4.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 0.3591 -3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 2.0929 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 3.2391 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 2.6615 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 25 27 1 0 42 43 1 0 32 27 1 0 48 49 1 1 4 3 1 0 8 9 1 1 11 12 1 0 8 10 1 0 3 2 2 0 11 65 1 6 12 17 1 0 39 40 2 0 43 47 2 0 23 24 2 0 7 6 1 0 52 32 1 0 47 46 1 0 46 45 1 0 45 44 2 0 44 43 1 0 2 1 1 0 17 18 2 0 4 5 2 0 17 19 1 0 4 6 1 0 19 20 1 0 11 21 1 0 21 22 1 6 52 51 1 0 25 26 1 1 32 33 2 0 52 96 1 1 48 50 1 0 34 35 1 0 50 51 1 0 27 28 1 0 48 33 1 0 28 29 1 0 8 7 1 0 29 30 1 0 7 25 1 0 29 31 2 0 25 23 1 0 12 13 1 0 23 21 1 0 13 14 1 0 21 52 1 0 14 15 1 0 11 8 1 0 14 16 2 0 48 42 1 0 35 36 1 0 33 34 1 0 36 38 2 0 34 39 1 0 36 37 1 0 39 41 1 0 3 57 1 0 41 42 1 0 2 56 1 0 1 53 1 0 1 54 1 0 1 55 1 0 7 58 1 1 27 77 1 1 12 66 1 6 50 92 1 0 50 93 1 0 51 94 1 0 51 95 1 0 34 81 1 1 42 85 1 1 49 89 1 0 49 90 1 0 49 91 1 0 9 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 10 64 1 0 47 88 1 0 45 87 1 0 44 86 1 0 20 70 1 0 20 71 1 0 20 72 1 0 22 73 1 0 22 74 1 0 22 75 1 0 26 76 1 0 30 78 1 0 30 79 1 0 30 80 1 0 15 67 1 0 15 68 1 0 15 69 1 0 37 82 1 0 37 83 1 0 37 84 1 0 M END PDB for NP0043758 (trichinenlide O)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -3.635 -3.264 -0.783 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.306 -2.893 -0.209 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.061 -2.833 1.110 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.754 -2.479 1.702 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.420 -2.852 2.813 0.00 0.00 O+0 HETATM 6 O UNK 0 -0.020 -1.713 0.851 0.00 0.00 O+0 HETATM 7 C UNK 0 1.342 -1.410 1.258 0.00 0.00 C+0 HETATM 8 C UNK 0 2.299 -1.853 0.078 0.00 0.00 C+0 HETATM 9 C UNK 0 3.748 -2.028 0.605 0.00 0.00 C+0 HETATM 10 C UNK 0 1.868 -3.272 -0.378 0.00 0.00 C+0 HETATM 11 C UNK 0 2.152 -0.785 -1.087 0.00 0.00 C+0 HETATM 12 C UNK 0 2.796 -1.160 -2.465 0.00 0.00 C+0 HETATM 13 O UNK 0 4.164 -1.524 -2.277 0.00 0.00 O+0 HETATM 14 C UNK 0 4.962 -1.373 -3.370 0.00 0.00 C+0 HETATM 15 C UNK 0 6.352 -1.836 -3.059 0.00 0.00 C+0 HETATM 16 O UNK 0 4.603 -0.914 -4.444 0.00 0.00 O+0 HETATM 17 C UNK 0 1.947 -2.205 -3.227 0.00 0.00 C+0 HETATM 18 O UNK 0 0.732 -2.114 -3.373 0.00 0.00 O+0 HETATM 19 O UNK 0 2.705 -3.234 -3.694 0.00 0.00 O+0 HETATM 20 C UNK 0 1.974 -4.219 -4.426 0.00 0.00 C+0 HETATM 21 C UNK 0 2.507 0.696 -0.600 0.00 0.00 C+0 HETATM 22 C UNK 0 3.853 1.237 -1.137 0.00 0.00 C+0 HETATM 23 C UNK 0 2.620 0.711 0.929 0.00 0.00 C+0 HETATM 24 O UNK 0 3.545 1.249 1.543 0.00 0.00 O+0 HETATM 25 C UNK 0 1.460 0.084 1.673 0.00 0.00 C+0 HETATM 26 O UNK 0 1.763 0.124 3.081 0.00 0.00 O+0 HETATM 27 C UNK 0 0.240 1.008 1.363 0.00 0.00 C+0 HETATM 28 O UNK 0 0.484 2.308 1.965 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.117 2.562 3.157 0.00 0.00 C+0 HETATM 30 C UNK 0 0.302 3.909 3.659 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.897 1.824 3.739 0.00 0.00 O+0 HETATM 32 C UNK 0 0.040 1.309 -0.138 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.164 1.246 -0.775 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.472 0.860 -0.075 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.708 1.773 1.009 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.442 1.237 2.030 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.892 2.306 2.978 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.737 0.054 2.131 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.743 0.855 -0.960 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.856 1.168 -0.545 0.00 0.00 O+0 HETATM 41 O UNK 0 -3.592 0.479 -2.250 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.279 0.380 -2.833 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.430 0.365 -4.330 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.308 1.156 -5.130 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.097 0.781 -6.435 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.159 -0.195 -6.500 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.769 -0.453 -5.226 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.324 1.497 -2.286 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.900 2.921 -2.489 0.00 0.00 C+0 HETATM 50 C UNK 0 0.040 1.404 -3.010 0.00 0.00 C+0 HETATM 51 C UNK 0 1.143 2.170 -2.304 0.00 0.00 C+0 HETATM 52 C UNK 0 1.343 1.736 -0.844 0.00 0.00 C+0 HETATM 53 H UNK 0 -4.379 -3.467 -0.006 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.535 -4.158 -1.405 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.010 -2.449 -1.410 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.521 -2.674 -0.929 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.823 -3.084 1.841 0.00 0.00 H+0 HETATM 58 H UNK 0 1.606 -2.033 2.123 0.00 0.00 H+0 HETATM 59 H UNK 0 4.376 -2.574 -0.106 0.00 0.00 H+0 HETATM 60 H UNK 0 3.752 -2.619 1.529 0.00 0.00 H+0 HETATM 61 H UNK 0 4.265 -1.095 0.824 0.00 0.00 H+0 HETATM 62 H UNK 0 0.896 -3.268 -0.880 0.00 0.00 H+0 HETATM 63 H UNK 0 1.791 -3.949 0.481 0.00 0.00 H+0 HETATM 64 H UNK 0 2.597 -3.719 -1.061 0.00 0.00 H+0 HETATM 65 H UNK 0 1.075 -0.775 -1.293 0.00 0.00 H+0 HETATM 66 H UNK 0 2.740 -0.277 -3.113 0.00 0.00 H+0 HETATM 67 H UNK 0 6.334 -2.888 -2.763 0.00 0.00 H+0 HETATM 68 H UNK 0 6.975 -1.738 -3.953 0.00 0.00 H+0 HETATM 69 H UNK 0 6.778 -1.219 -2.265 0.00 0.00 H+0 HETATM 70 H UNK 0 1.232 -4.700 -3.781 0.00 0.00 H+0 HETATM 71 H UNK 0 1.496 -3.770 -5.302 0.00 0.00 H+0 HETATM 72 H UNK 0 2.681 -4.980 -4.768 0.00 0.00 H+0 HETATM 73 H UNK 0 4.693 0.619 -0.802 0.00 0.00 H+0 HETATM 74 H UNK 0 3.900 1.293 -2.227 0.00 0.00 H+0 HETATM 75 H UNK 0 4.043 2.252 -0.768 0.00 0.00 H+0 HETATM 76 H UNK 0 2.445 0.815 3.205 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.650 0.557 1.805 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.147 4.087 4.640 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.043 4.684 2.970 0.00 0.00 H+0 HETATM 80 H UNK 0 1.389 3.944 3.765 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.349 -0.163 0.286 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.907 1.904 3.994 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.891 2.645 2.693 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.202 3.154 2.962 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.889 -0.606 -2.540 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.013 1.903 -4.790 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.519 1.090 -7.382 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.024 -1.231 -5.120 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.929 3.021 -2.132 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.898 3.203 -3.547 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.311 3.674 -1.953 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.043 1.789 -4.034 0.00 0.00 H+0 HETATM 93 H UNK 0 0.342 0.359 -3.107 0.00 0.00 H+0 HETATM 94 H UNK 0 2.063 2.093 -2.887 0.00 0.00 H+0 HETATM 95 H UNK 0 0.894 3.239 -2.317 0.00 0.00 H+0 HETATM 96 H UNK 0 1.657 2.662 -0.334 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 3 1 56 CONECT 3 4 2 57 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 7 4 CONECT 7 6 8 25 58 CONECT 8 9 10 7 11 CONECT 9 8 59 60 61 CONECT 10 8 62 63 64 CONECT 11 12 65 21 8 CONECT 12 11 17 13 66 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 67 68 69 CONECT 16 14 CONECT 17 12 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 70 71 72 CONECT 21 11 22 23 52 CONECT 22 21 73 74 75 CONECT 23 24 25 21 CONECT 24 23 CONECT 25 27 26 7 23 CONECT 26 25 76 CONECT 27 25 32 28 77 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 78 79 80 CONECT 31 29 CONECT 32 27 52 33 CONECT 33 32 48 34 CONECT 34 35 33 39 81 CONECT 35 34 36 CONECT 36 35 38 37 CONECT 37 36 82 83 84 CONECT 38 36 CONECT 39 40 34 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 43 48 41 85 CONECT 43 42 47 44 CONECT 44 45 43 86 CONECT 45 46 44 87 CONECT 46 47 45 CONECT 47 43 46 88 CONECT 48 49 50 33 42 CONECT 49 48 89 90 91 CONECT 50 48 51 92 93 CONECT 51 52 50 94 95 CONECT 52 32 51 96 21 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 3 CONECT 58 7 CONECT 59 9 CONECT 60 9 CONECT 61 9 CONECT 62 10 CONECT 63 10 CONECT 64 10 CONECT 65 11 CONECT 66 12 CONECT 67 15 CONECT 68 15 CONECT 69 15 CONECT 70 20 CONECT 71 20 CONECT 72 20 CONECT 73 22 CONECT 74 22 CONECT 75 22 CONECT 76 26 CONECT 77 27 CONECT 78 30 CONECT 79 30 CONECT 80 30 CONECT 81 34 CONECT 82 37 CONECT 83 37 CONECT 84 37 CONECT 85 42 CONECT 86 44 CONECT 87 45 CONECT 88 47 CONECT 89 49 CONECT 90 49 CONECT 91 49 CONECT 92 50 CONECT 93 50 CONECT 94 51 CONECT 95 51 CONECT 96 52 MASTER 0 0 0 0 0 0 0 0 96 0 200 0 END SMILES for NP0043758 (trichinenlide O)[H]O[C@]12C(=O)[C@](C([H])([H])[H])([C@]3([H])C(=C4[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C(\[H])=C(/[H])C([H])([H])[H] INCHI for NP0043758 (trichinenlide O)InChI=1S/C37H44O15/c1-10-11-22(41)51-33-34(5,6)27(26(30(42)46-9)49-18(3)39)36(8)21-12-14-35(7)24(23(21)29(50-19(4)40)37(33,45)32(36)44)25(48-17(2)38)31(43)52-28(35)20-13-15-47-16-20/h10-11,13,15-16,21,25-29,33,45H,12,14H2,1-9H3/b11-10+/t21-,25+,26+,27-,28-,29-,33-,35+,36+,37-/m0/s1 3D Structure for NP0043758 (trichinenlide O) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H44O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 728.7440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 728.26802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,5R,6R,9R,12S,13S,14S,16S)-9,12-bis(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2E)-but-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,5R,6R,9R,12S,13S,14S,16S)-9,12-bis(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2E)-but-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]12C(=O)[C@](C([H])([H])[H])([C@]3([H])C(=C4[C@@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@@]([H])(C5=C([H])OC([H])=C5[H])[C@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]1([H])OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C(\[H])=C(/[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H44O15/c1-10-11-22(41)51-33-34(5,6)27(26(30(42)46-9)49-18(3)39)36(8)21-12-14-35(7)24(23(21)29(50-19(4)40)37(33,45)32(36)44)25(48-17(2)38)31(43)52-28(35)20-13-15-47-16-20/h10-11,13,15-16,21,25-29,33,45H,12,14H2,1-9H3/b11-10+/t21-,25+,26+,27-,28-,29-,33-,35+,36+,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MBGIGFVWRPHBRZ-LYNSTXOLSA-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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