Showing NP-Card for trichinenlide C (NP0043747)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:04:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043747 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | trichinenlide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | trichinenlide C is found in Trichilia sinensis. It was first documented in 2013 (Xu, J. -B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043747 (trichinenlide C)Mrv1652306212103043D 78 83 0 0 0 0 999 V2000 -1.2899 -4.9977 -4.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -3.5462 -4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -2.7103 -3.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -1.2831 -4.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.7587 -5.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -0.6828 -2.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 0.7149 -2.7267 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4455 1.6033 -2.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3536 1.6464 -3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.9123 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 3.0736 -1.8781 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7673 4.0856 -3.0441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1441 3.4980 -3.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 4.6452 -3.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 4.7421 -4.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 5.0750 -2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 5.6333 -3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 3.0575 -0.8579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7200 4.4753 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 2.2957 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 2.7877 -1.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 0.8158 -1.7778 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1441 0.1725 -2.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 0.1759 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8044 0.6686 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 0.9943 0.7890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1490 2.3529 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 2.9861 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 2.4499 2.8284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1143 1.3313 3.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2619 1.9911 3.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 0.6180 4.5211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3645 -0.1960 5.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -1.5349 5.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -1.8230 6.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -0.7605 6.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 0.2135 6.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.1693 4.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.9887 3.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -2.0463 3.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -0.4432 1.9242 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0136 0.3036 2.0927 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1913 -5.2230 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -5.5991 -5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -5.3010 -3.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -3.1719 -5.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -3.0439 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 1.0283 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 0.6473 -3.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 2.0187 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 2.2647 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 0.5269 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 1.5952 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 0.0477 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 3.4692 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 4.9960 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 3.9817 -4.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 5.9243 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 6.5259 -3.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 4.8905 -4.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 4.9236 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 5.1658 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 4.4440 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.7709 -2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 -0.8908 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 3.9591 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 3.2853 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 2.1020 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 2.6297 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 2.6251 4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 1.2410 3.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 1.4051 5.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -2.2198 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -2.6945 6.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.1292 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -1.2799 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 0.1942 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -0.4417 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 30 42 1 0 0 0 0 11 18 1 0 0 0 0 8 7 1 0 0 0 0 7 22 1 0 0 0 0 22 20 1 0 0 0 0 20 18 1 0 0 0 0 18 27 1 0 0 0 0 30 32 1 0 0 0 0 42 41 1 0 0 0 0 41 39 1 0 0 0 0 39 38 1 0 0 0 0 38 32 1 0 0 0 0 4 5 2 0 0 0 0 32 33 1 0 0 0 0 22 24 1 0 0 0 0 30 31 1 1 0 0 0 26 24 1 0 0 0 0 42 78 1 1 0 0 0 11 8 1 0 0 0 0 8 9 1 6 0 0 0 11 12 1 0 0 0 0 8 10 1 0 0 0 0 3 47 1 0 0 0 0 11 55 1 1 0 0 0 12 14 1 0 0 0 0 39 40 2 0 0 0 0 33 37 2 0 0 0 0 20 21 2 0 0 0 0 7 6 1 0 0 0 0 27 26 1 0 0 0 0 37 36 1 0 0 0 0 36 35 1 0 0 0 0 35 34 2 0 0 0 0 34 33 1 0 0 0 0 3 2 2 0 0 0 0 14 15 2 0 0 0 0 4 3 1 0 0 0 0 14 16 1 0 0 0 0 2 1 1 0 0 0 0 16 17 1 0 0 0 0 6 4 1 0 0 0 0 18 19 1 1 0 0 0 27 28 2 0 0 0 0 22 23 1 6 0 0 0 26 42 1 0 0 0 0 26 25 1 1 0 0 0 24 25 1 0 0 0 0 30 29 1 0 0 0 0 12 13 1 0 0 0 0 29 28 1 0 0 0 0 2 46 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 7 48 1 6 0 0 0 24 65 1 6 0 0 0 12 56 1 1 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 28 66 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 32 72 1 1 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 37 75 1 0 0 0 0 35 74 1 0 0 0 0 34 73 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 23 64 1 0 0 0 0 13 57 1 0 0 0 0 M END 3D MOL for NP0043747 (trichinenlide C)RDKit 3D 78 83 0 0 0 0 0 0 0 0999 V2000 -1.2899 -4.9977 -4.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -3.5462 -4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -2.7103 -3.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -1.2831 -4.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.7587 -5.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -0.6828 -2.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 0.7149 -2.7267 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4455 1.6033 -2.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3536 1.6464 -3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.9123 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 3.0736 -1.8781 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7673 4.0856 -3.0441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1441 3.4980 -3.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 4.6452 -3.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 4.7421 -4.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 5.0750 -2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 5.6333 -3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 3.0575 -0.8579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7200 4.4753 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 2.2957 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 2.7877 -1.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 0.8158 -1.7778 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1441 0.1725 -2.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 0.1759 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8044 0.6686 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 0.9943 0.7890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1490 2.3529 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 2.9861 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 2.4499 2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 1.3313 3.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2619 1.9911 3.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 0.6180 4.5211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3645 -0.1960 5.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -1.5349 5.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -1.8230 6.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -0.7605 6.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 0.2135 6.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.1693 4.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.9887 3.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -2.0463 3.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -0.4432 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 0.3036 2.0927 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1913 -5.2230 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -5.5991 -5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -5.3010 -3.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -3.1719 -5.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -3.0439 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 1.0283 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 0.6473 -3.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 2.0187 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 2.2647 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 0.5269 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 1.5952 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 0.0477 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 3.4692 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 4.9960 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 3.9817 -4.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 5.9243 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 6.5259 -3.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 4.8905 -4.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 4.9236 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 5.1658 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 4.4440 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.7709 -2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 -0.8908 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 3.9591 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 3.2853 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 2.1020 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 2.6297 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 2.6251 4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 1.2410 3.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 1.4051 5.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -2.2198 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -2.6945 6.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.1292 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -1.2799 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 0.1942 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -0.4417 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 30 42 1 0 11 18 1 0 8 7 1 0 7 22 1 0 22 20 1 0 20 18 1 0 18 27 1 0 30 32 1 0 42 41 1 0 41 39 1 0 39 38 1 0 38 32 1 0 4 5 2 0 32 33 1 0 22 24 1 0 30 31 1 1 26 24 1 0 42 78 1 1 11 8 1 0 8 9 1 6 11 12 1 0 8 10 1 0 3 47 1 0 11 55 1 1 12 14 1 0 39 40 2 0 33 37 2 0 20 21 2 0 7 6 1 0 27 26 1 0 37 36 1 0 36 35 1 0 35 34 2 0 34 33 1 0 3 2 2 0 14 15 2 0 4 3 1 0 14 16 1 0 2 1 1 0 16 17 1 0 6 4 1 0 18 19 1 1 27 28 2 0 22 23 1 6 26 42 1 0 26 25 1 1 24 25 1 0 30 29 1 0 12 13 1 0 29 28 1 0 2 46 1 0 1 43 1 0 1 44 1 0 1 45 1 0 7 48 1 6 24 65 1 6 12 56 1 1 29 67 1 0 29 68 1 0 28 66 1 0 41 76 1 0 41 77 1 0 32 72 1 1 31 69 1 0 31 70 1 0 31 71 1 0 9 49 1 0 9 50 1 0 9 51 1 0 10 52 1 0 10 53 1 0 10 54 1 0 37 75 1 0 35 74 1 0 34 73 1 0 17 58 1 0 17 59 1 0 17 60 1 0 19 61 1 0 19 62 1 0 19 63 1 0 23 64 1 0 13 57 1 0 M END 3D SDF for NP0043747 (trichinenlide C)Mrv1652306212103043D 78 83 0 0 0 0 999 V2000 -1.2899 -4.9977 -4.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -3.5462 -4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -2.7103 -3.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -1.2831 -4.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.7587 -5.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -0.6828 -2.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 0.7149 -2.7267 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4455 1.6033 -2.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3536 1.6464 -3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.9123 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 3.0736 -1.8781 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7673 4.0856 -3.0441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1441 3.4980 -3.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 4.6452 -3.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 4.7421 -4.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 5.0750 -2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 5.6333 -3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 3.0575 -0.8579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7200 4.4753 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 2.2957 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 2.7877 -1.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 0.8158 -1.7778 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1441 0.1725 -2.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 0.1759 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8044 0.6686 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 0.9943 0.7890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1490 2.3529 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 2.9861 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 2.4499 2.8284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1143 1.3313 3.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2619 1.9911 3.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 0.6180 4.5211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3645 -0.1960 5.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -1.5349 5.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -1.8230 6.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -0.7605 6.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 0.2135 6.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.1693 4.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.9887 3.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -2.0463 3.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -0.4432 1.9242 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0136 0.3036 2.0927 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1913 -5.2230 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -5.5991 -5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -5.3010 -3.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -3.1719 -5.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -3.0439 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 1.0283 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 0.6473 -3.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 2.0187 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 2.2647 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 0.5269 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 1.5952 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 0.0477 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 3.4692 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 4.9960 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 3.9817 -4.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 5.9243 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 6.5259 -3.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 4.8905 -4.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 4.9236 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 5.1658 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 4.4440 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.7709 -2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 -0.8908 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 3.9591 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 3.2853 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 2.1020 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 2.6297 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 2.6251 4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 1.2410 3.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 1.4051 5.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -2.2198 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -2.6945 6.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.1292 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -1.2799 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 0.1942 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -0.4417 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 30 42 1 0 0 0 0 11 18 1 0 0 0 0 8 7 1 0 0 0 0 7 22 1 0 0 0 0 22 20 1 0 0 0 0 20 18 1 0 0 0 0 18 27 1 0 0 0 0 30 32 1 0 0 0 0 42 41 1 0 0 0 0 41 39 1 0 0 0 0 39 38 1 0 0 0 0 38 32 1 0 0 0 0 4 5 2 0 0 0 0 32 33 1 0 0 0 0 22 24 1 0 0 0 0 30 31 1 1 0 0 0 26 24 1 0 0 0 0 42 78 1 1 0 0 0 11 8 1 0 0 0 0 8 9 1 6 0 0 0 11 12 1 0 0 0 0 8 10 1 0 0 0 0 3 47 1 0 0 0 0 11 55 1 1 0 0 0 12 14 1 0 0 0 0 39 40 2 0 0 0 0 33 37 2 0 0 0 0 20 21 2 0 0 0 0 7 6 1 0 0 0 0 27 26 1 0 0 0 0 37 36 1 0 0 0 0 36 35 1 0 0 0 0 35 34 2 0 0 0 0 34 33 1 0 0 0 0 3 2 2 0 0 0 0 14 15 2 0 0 0 0 4 3 1 0 0 0 0 14 16 1 0 0 0 0 2 1 1 0 0 0 0 16 17 1 0 0 0 0 6 4 1 0 0 0 0 18 19 1 1 0 0 0 27 28 2 0 0 0 0 22 23 1 6 0 0 0 26 42 1 0 0 0 0 26 25 1 1 0 0 0 24 25 1 0 0 0 0 30 29 1 0 0 0 0 12 13 1 0 0 0 0 29 28 1 0 0 0 0 2 46 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 7 48 1 6 0 0 0 24 65 1 6 0 0 0 12 56 1 1 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 28 66 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 32 72 1 1 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 37 75 1 0 0 0 0 35 74 1 0 0 0 0 34 73 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 23 64 1 0 0 0 0 13 57 1 0 0 0 0 M END > <DATABASE_ID> NP0043747 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])[C@@]2(C(=O)[C@@](O[H])([C@@]3([H])O[C@@]33C2=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]32[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H36O11/c1-7-8-18(32)41-25-27(2,3)21(20(34)23(35)38-6)29(5)16-9-11-28(4)17(31(16)26(42-31)30(25,37)24(29)36)13-19(33)40-22(28)15-10-12-39-14-15/h7-10,12,14,17,20-22,25-26,34,37H,11,13H2,1-6H3/b8-7+/t17-,20-,21+,22+,25+,26-,28-,29-,30+,31-/m1/s1 > <INCHI_KEY> UCHPUEMCYMPXDX-OGGPDLTDSA-N > <FORMULA> C31H36O11 > <MOLECULAR_WEIGHT> 584.618 > <EXACT_MASS> 584.225761979 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 78 > <JCHEM_AVERAGE_POLARIZABILITY> 59.20871965898761 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2E)-but-2-enoate > <ALOGPS_LOGP> 3.03 > <JCHEM_LOGP> 2.675012856333333 > <ALOGPS_LOGS> -3.98 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.429275366104683 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.068673269014342 > <JCHEM_PKA_STRONGEST_BASIC> -2.871683541545491 > <JCHEM_POLAR_SURFACE_AREA> 162.1 > <JCHEM_REFRACTIVITY> 144.21230000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.16e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2E)-but-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043747 (trichinenlide C)RDKit 3D 78 83 0 0 0 0 0 0 0 0999 V2000 -1.2899 -4.9977 -4.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -3.5462 -4.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -2.7103 -3.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -1.2831 -4.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -0.7587 -5.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -0.6828 -2.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 0.7149 -2.7267 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4455 1.6033 -2.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3536 1.6464 -3.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3498 0.9123 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 3.0736 -1.8781 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7673 4.0856 -3.0441 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1441 3.4980 -3.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 4.6452 -3.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 4.7421 -4.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9403 5.0750 -2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 5.6333 -3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 3.0575 -0.8579 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7200 4.4753 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 2.2957 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 2.7877 -1.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0258 0.8158 -1.7778 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1441 0.1725 -2.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 0.1759 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8044 0.6686 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 0.9943 0.7890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1490 2.3529 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 2.9861 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 2.4499 2.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 1.3313 3.2446 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2619 1.9911 3.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 0.6180 4.5211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3645 -0.1960 5.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 -1.5349 5.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -1.8230 6.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -0.7605 6.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 0.2135 6.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.1693 4.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.9887 3.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -2.0463 3.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -0.4432 1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 0.3036 2.0927 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1913 -5.2230 -5.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -5.5991 -5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -5.3010 -3.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -3.1719 -5.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -3.0439 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 1.0283 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 0.6473 -3.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 2.0187 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 2.2647 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 0.5269 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 1.5952 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 0.0477 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8921 3.4692 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 4.9960 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 3.9817 -4.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 5.9243 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 6.5259 -3.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 4.8905 -4.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 4.9236 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 5.1658 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 4.4440 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 0.7709 -2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 -0.8908 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 3.9591 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 3.2853 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 2.1020 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 2.6297 2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 2.6251 4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 1.2410 3.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 1.4051 5.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -2.2198 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -2.6945 6.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 1.1292 6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -1.2799 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 0.1942 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -0.4417 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 30 42 1 0 11 18 1 0 8 7 1 0 7 22 1 0 22 20 1 0 20 18 1 0 18 27 1 0 30 32 1 0 42 41 1 0 41 39 1 0 39 38 1 0 38 32 1 0 4 5 2 0 32 33 1 0 22 24 1 0 30 31 1 1 26 24 1 0 42 78 1 1 11 8 1 0 8 9 1 6 11 12 1 0 8 10 1 0 3 47 1 0 11 55 1 1 12 14 1 0 39 40 2 0 33 37 2 0 20 21 2 0 7 6 1 0 27 26 1 0 37 36 1 0 36 35 1 0 35 34 2 0 34 33 1 0 3 2 2 0 14 15 2 0 4 3 1 0 14 16 1 0 2 1 1 0 16 17 1 0 6 4 1 0 18 19 1 1 27 28 2 0 22 23 1 6 26 42 1 0 26 25 1 1 24 25 1 0 30 29 1 0 12 13 1 0 29 28 1 0 2 46 1 0 1 43 1 0 1 44 1 0 1 45 1 0 7 48 1 6 24 65 1 6 12 56 1 1 29 67 1 0 29 68 1 0 28 66 1 0 41 76 1 0 41 77 1 0 32 72 1 1 31 69 1 0 31 70 1 0 31 71 1 0 9 49 1 0 9 50 1 0 9 51 1 0 10 52 1 0 10 53 1 0 10 54 1 0 37 75 1 0 35 74 1 0 34 73 1 0 17 58 1 0 17 59 1 0 17 60 1 0 19 61 1 0 19 62 1 0 19 63 1 0 23 64 1 0 13 57 1 0 M END PDB for NP0043747 (trichinenlide C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -1.290 -4.998 -4.743 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.961 -3.546 -4.859 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.887 -2.710 -3.812 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.551 -1.283 -4.008 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.314 -0.759 -5.082 0.00 0.00 O+0 HETATM 6 O UNK 0 -0.591 -0.683 -2.793 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.192 0.715 -2.727 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.446 1.603 -2.382 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.354 1.646 -3.644 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.350 0.912 -1.335 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.035 3.074 -1.878 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.767 4.086 -3.044 0.00 0.00 C+0 HETATM 13 O UNK 0 0.144 3.498 -3.961 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.029 4.645 -3.727 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.146 4.742 -4.943 0.00 0.00 O+0 HETATM 16 O UNK 0 -2.940 5.075 -2.813 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.122 5.633 -3.391 0.00 0.00 C+0 HETATM 18 C UNK 0 0.185 3.058 -0.858 0.00 0.00 C+0 HETATM 19 C UNK 0 0.720 4.475 -0.516 0.00 0.00 C+0 HETATM 20 C UNK 0 1.319 2.296 -1.559 0.00 0.00 C+0 HETATM 21 O UNK 0 2.406 2.788 -1.869 0.00 0.00 O+0 HETATM 22 C UNK 0 1.026 0.816 -1.778 0.00 0.00 C+0 HETATM 23 O UNK 0 2.144 0.173 -2.404 0.00 0.00 O+0 HETATM 24 C UNK 0 0.853 0.176 -0.426 0.00 0.00 C+0 HETATM 25 O UNK 0 1.804 0.669 0.531 0.00 0.00 O+0 HETATM 26 C UNK 0 0.427 0.994 0.789 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.149 2.353 0.500 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.893 2.986 1.437 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.119 2.450 2.828 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.114 1.331 3.245 0.00 0.00 C+0 HETATM 31 C UNK 0 1.262 1.991 3.526 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.647 0.618 4.521 0.00 0.00 C+0 HETATM 33 C UNK 0 0.365 -0.196 5.289 0.00 0.00 C+0 HETATM 34 C UNK 0 0.802 -1.535 5.059 0.00 0.00 C+0 HETATM 35 C UNK 0 1.726 -1.823 6.037 0.00 0.00 C+0 HETATM 36 O UNK 0 1.886 -0.761 6.862 0.00 0.00 O+0 HETATM 37 C UNK 0 1.056 0.214 6.415 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.831 -0.169 4.274 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.894 -0.989 3.203 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.513 -2.046 3.237 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.332 -0.443 1.924 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.014 0.304 2.093 0.00 0.00 C+0 HETATM 43 H UNK 0 -2.191 -5.223 -5.321 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.467 -5.599 -5.141 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.465 -5.301 -3.706 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.772 -3.172 -5.864 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.064 -3.044 -2.797 0.00 0.00 H+0 HETATM 48 H UNK 0 0.174 1.028 -3.713 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.717 0.647 -3.913 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.827 2.019 -4.527 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.241 2.265 -3.473 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.779 0.527 -0.504 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.114 1.595 -0.948 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.879 0.048 -1.754 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.892 3.469 -1.318 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.287 4.996 -2.680 0.00 0.00 H+0 HETATM 57 H UNK 0 0.056 3.982 -4.807 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.792 5.924 -2.577 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.877 6.526 -3.975 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.633 4.891 -4.012 0.00 0.00 H+0 HETATM 61 H UNK 0 1.295 4.924 -1.334 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.094 5.166 -0.267 0.00 0.00 H+0 HETATM 63 H UNK 0 1.408 4.444 0.340 0.00 0.00 H+0 HETATM 64 H UNK 0 2.907 0.771 -2.266 0.00 0.00 H+0 HETATM 65 H UNK 0 0.684 -0.891 -0.460 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.336 3.959 1.237 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.037 3.285 3.536 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.157 2.102 2.891 0.00 0.00 H+0 HETATM 69 H UNK 0 1.601 2.630 2.705 0.00 0.00 H+0 HETATM 70 H UNK 0 1.214 2.625 4.419 0.00 0.00 H+0 HETATM 71 H UNK 0 2.045 1.241 3.683 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.986 1.405 5.210 0.00 0.00 H+0 HETATM 73 H UNK 0 0.484 -2.220 4.286 0.00 0.00 H+0 HETATM 74 H UNK 0 2.320 -2.695 6.273 0.00 0.00 H+0 HETATM 75 H UNK 0 1.070 1.129 6.991 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.188 -1.280 1.230 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.116 0.194 1.507 0.00 0.00 H+0 HETATM 78 H UNK 0 0.748 -0.442 2.361 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 3 1 46 CONECT 3 47 2 4 CONECT 4 5 3 6 CONECT 5 4 CONECT 6 7 4 CONECT 7 8 22 6 48 CONECT 8 7 11 9 10 CONECT 9 8 49 50 51 CONECT 10 8 52 53 54 CONECT 11 18 8 12 55 CONECT 12 11 14 13 56 CONECT 13 12 57 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 58 59 60 CONECT 18 11 20 27 19 CONECT 19 18 61 62 63 CONECT 20 22 18 21 CONECT 21 20 CONECT 22 7 20 24 23 CONECT 23 22 64 CONECT 24 22 26 25 65 CONECT 25 26 24 CONECT 26 24 27 42 25 CONECT 27 18 26 28 CONECT 28 27 29 66 CONECT 29 30 28 67 68 CONECT 30 42 32 31 29 CONECT 31 30 69 70 71 CONECT 32 30 38 33 72 CONECT 33 32 37 34 CONECT 34 35 33 73 CONECT 35 36 34 74 CONECT 36 37 35 CONECT 37 33 36 75 CONECT 38 39 32 CONECT 39 41 38 40 CONECT 40 39 CONECT 41 42 39 76 77 CONECT 42 30 41 78 26 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 3 CONECT 48 7 CONECT 49 9 CONECT 50 9 CONECT 51 9 CONECT 52 10 CONECT 53 10 CONECT 54 10 CONECT 55 11 CONECT 56 12 CONECT 57 13 CONECT 58 17 CONECT 59 17 CONECT 60 17 CONECT 61 19 CONECT 62 19 CONECT 63 19 CONECT 64 23 CONECT 65 24 CONECT 66 28 CONECT 67 29 CONECT 68 29 CONECT 69 31 CONECT 70 31 CONECT 71 31 CONECT 72 32 CONECT 73 34 CONECT 74 35 CONECT 75 37 CONECT 76 41 CONECT 77 41 CONECT 78 42 MASTER 0 0 0 0 0 0 0 0 78 0 166 0 END SMILES for NP0043747 (trichinenlide C)[H]O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])[C@@]2(C(=O)[C@@](O[H])([C@@]3([H])O[C@@]33C2=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]32[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0043747 (trichinenlide C)InChI=1S/C31H36O11/c1-7-8-18(32)41-25-27(2,3)21(20(34)23(35)38-6)29(5)16-9-11-28(4)17(31(16)26(42-31)30(25,37)24(29)36)13-19(33)40-22(28)15-10-12-39-14-15/h7-10,12,14,17,20-22,25-26,34,37H,11,13H2,1-6H3/b8-7+/t17-,20-,21+,22+,25+,26-,28-,29-,30+,31-/m1/s1 3D Structure for NP0043747 (trichinenlide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C31H36O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 584.6180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 584.22576 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2E)-but-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,4S,5R,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2E)-but-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])[C@@]2(C(=O)[C@@](O[H])([C@@]3([H])O[C@@]33C2=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]32[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H36O11/c1-7-8-18(32)41-25-27(2,3)21(20(34)23(35)38-6)29(5)16-9-11-28(4)17(31(16)26(42-31)30(25,37)24(29)36)13-19(33)40-22(28)15-10-12-39-14-15/h7-10,12,14,17,20-22,25-26,34,37H,11,13H2,1-6H3/b8-7+/t17-,20-,21+,22+,25+,26-,28-,29-,30+,31-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UCHPUEMCYMPXDX-OGGPDLTDSA-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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