Showing NP-Card for thorectidaeolide D (NP0043591)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:57:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043591 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | thorectidaeolide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | thorectidaeolide D is found in Hyrtios communis. It was first documented in 2013 (Li, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043591 (thorectidaeolide D)Mrv1652306212102573D 67 68 0 0 0 0 999 V2000 -1.6023 -2.5216 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -1.1914 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -0.5840 1.4256 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1573 0.2854 2.5097 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1200 1.3232 1.9307 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2065 0.7020 1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0528 1.8533 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.1420 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.1783 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5729 -0.8662 -0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 0.6797 -1.1925 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0701 -0.1402 -2.2723 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4109 0.7536 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 1.1969 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.0872 -3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 1.9243 -4.1221 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6868 3.4273 -3.8089 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2604 3.8054 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 4.1197 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 3.8712 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 4.2315 -1.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4361 3.1831 -0.6782 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9512 1.8789 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 1.4796 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 0.1258 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -0.5388 1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -0.2582 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.8060 0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5958 0.4028 -0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -2.9929 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -3.1795 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 0.0220 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -1.3588 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -0.3481 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 0.7988 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 2.0696 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.8684 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 2.3879 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 1.4789 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 2.5951 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -1.0424 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 0.4410 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -0.4591 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -1.5321 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.3567 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 1.3092 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -0.7740 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -0.8245 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 1.8897 -5.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 1.7089 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 0.3298 -5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 0.7154 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 1.5552 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 1.7692 -5.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 3.8083 -3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 3.9503 -4.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 4.9240 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 3.2395 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 4.4473 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 3.6442 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 5.1791 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 4.4162 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 3.6344 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 2.9834 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 1.9919 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 1.1238 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 -0.2718 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 9 11 1 0 0 0 0 20 21 1 0 0 0 0 5 4 1 0 0 0 0 21 22 1 0 0 0 0 11 12 1 0 0 0 0 6 7 1 6 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 2 1 2 3 0 0 0 4 3 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 18 19 1 0 0 0 0 3 2 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 15 16 1 0 0 0 0 2 9 1 0 0 0 0 16 17 1 0 0 0 0 9 6 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 17 18 1 0 0 0 0 25 26 2 0 0 0 0 28 29 1 0 0 0 0 18 20 2 0 0 0 0 9 10 1 6 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 24 65 1 0 0 0 0 28 66 1 1 0 0 0 29 67 1 0 0 0 0 10 44 1 0 0 0 0 M END 3D MOL for NP0043591 (thorectidaeolide D)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 -1.6023 -2.5216 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -1.1914 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -0.5840 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 0.2854 2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 1.3232 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 0.7020 1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0528 1.8533 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.1420 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.1783 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5729 -0.8662 -0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 0.6797 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.1402 -2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 0.7536 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 1.1969 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.0872 -3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 1.9243 -4.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 3.4273 -3.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 3.8054 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 4.1197 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 3.8712 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 4.2315 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 3.1831 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 1.8789 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 1.4796 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 0.1258 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -0.5388 1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -0.2582 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.8060 0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5958 0.4028 -0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -2.9929 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -3.1795 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 0.0220 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -1.3588 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -0.3481 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 0.7988 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 2.0696 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.8684 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 2.3879 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 1.4789 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 2.5951 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -1.0424 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 0.4410 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -0.4591 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -1.5321 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.3567 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 1.3092 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -0.7740 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -0.8245 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 1.8897 -5.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 1.7089 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 0.3298 -5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 0.7154 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 1.5552 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 1.7692 -5.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 3.8083 -3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 3.9503 -4.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 4.9240 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 3.2395 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 4.4473 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 3.6442 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 5.1791 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 4.4162 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 3.6344 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 2.9834 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 1.9919 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 1.1238 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 -0.2718 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 9 11 1 0 20 21 1 0 5 4 1 0 21 22 1 0 11 12 1 0 6 7 1 6 5 6 1 0 6 8 1 0 12 13 1 0 2 1 2 3 4 3 1 0 13 14 1 0 13 15 2 0 18 19 1 0 3 2 1 0 22 23 1 0 23 24 2 0 15 16 1 0 2 9 1 0 16 17 1 0 9 6 1 0 24 25 1 0 25 27 1 0 27 28 1 0 28 23 1 0 17 18 1 0 25 26 2 0 28 29 1 0 18 20 2 0 9 10 1 6 5 36 1 0 5 37 1 0 4 34 1 0 4 35 1 0 3 32 1 0 3 33 1 0 11 45 1 0 11 46 1 0 12 47 1 0 12 48 1 0 15 52 1 0 16 53 1 0 16 54 1 0 17 55 1 0 17 56 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 7 38 1 0 7 39 1 0 7 40 1 0 8 41 1 0 8 42 1 0 8 43 1 0 1 30 1 0 1 31 1 0 14 49 1 0 14 50 1 0 14 51 1 0 19 57 1 0 19 58 1 0 19 59 1 0 24 65 1 0 28 66 1 1 29 67 1 0 10 44 1 0 M END 3D SDF for NP0043591 (thorectidaeolide D)Mrv1652306212102573D 67 68 0 0 0 0 999 V2000 -1.6023 -2.5216 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -1.1914 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -0.5840 1.4256 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1573 0.2854 2.5097 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1200 1.3232 1.9307 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2065 0.7020 1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0528 1.8533 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.1420 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.1783 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5729 -0.8662 -0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 0.6797 -1.1925 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0701 -0.1402 -2.2723 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4109 0.7536 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 1.1969 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.0872 -3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 1.9243 -4.1221 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6868 3.4273 -3.8089 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2604 3.8054 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 4.1197 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 3.8712 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 4.2315 -1.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4361 3.1831 -0.6782 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9512 1.8789 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 1.4796 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 0.1258 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -0.5388 1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -0.2582 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.8060 0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5958 0.4028 -0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -2.9929 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -3.1795 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 0.0220 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -1.3588 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -0.3481 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 0.7988 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 2.0696 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.8684 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 2.3879 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 1.4789 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 2.5951 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -1.0424 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 0.4410 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -0.4591 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -1.5321 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.3567 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 1.3092 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -0.7740 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -0.8245 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 1.8897 -5.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 1.7089 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 0.3298 -5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 0.7154 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 1.5552 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 1.7692 -5.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 3.8083 -3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 3.9503 -4.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 4.9240 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 3.2395 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 4.4473 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 3.6442 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 5.1791 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 4.4162 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 3.6344 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 2.9834 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 1.9919 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 1.1238 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 -0.2718 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 9 11 1 0 0 0 0 20 21 1 0 0 0 0 5 4 1 0 0 0 0 21 22 1 0 0 0 0 11 12 1 0 0 0 0 6 7 1 6 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 12 13 1 0 0 0 0 2 1 2 3 0 0 0 4 3 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 18 19 1 0 0 0 0 3 2 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 15 16 1 0 0 0 0 2 9 1 0 0 0 0 16 17 1 0 0 0 0 9 6 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 17 18 1 0 0 0 0 25 26 2 0 0 0 0 28 29 1 0 0 0 0 18 20 2 0 0 0 0 9 10 1 6 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 24 65 1 0 0 0 0 28 66 1 1 0 0 0 29 67 1 0 0 0 0 10 44 1 0 0 0 0 M END > <DATABASE_ID> NP0043591 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])OC(=O)C([H])=C1C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H38O4/c1-18(11-7-13-21-17-22(26)29-23(21)27)9-6-10-19(2)14-16-25(28)20(3)12-8-15-24(25,4)5/h10-11,17,23,27-28H,3,6-9,12-16H2,1-2,4-5H3/b18-11+,19-10+/t23-,25-/m1/s1 > <INCHI_KEY> LQWPUSJIVMTIIO-WYXRHVLUSA-N > <FORMULA> C25H38O4 > <MOLECULAR_WEIGHT> 402.575 > <EXACT_MASS> 402.277009704 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 46.15626988804219 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5R)-5-hydroxy-4-[(3E,7E)-10-[(1S)-1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-4,8-dimethyldeca-3,7-dien-1-yl]-2,5-dihydrofuran-2-one > <ALOGPS_LOGP> 5.23 > <JCHEM_LOGP> 5.748933849 > <ALOGPS_LOGS> -4.76 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.790168779859787 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.244709980296789 > <JCHEM_PKA_STRONGEST_BASIC> -0.2614232825753494 > <JCHEM_POLAR_SURFACE_AREA> 66.76 > <JCHEM_REFRACTIVITY> 119.24079999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.00e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R)-5-hydroxy-4-[(3E,7E)-10-[(1S)-1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-4,8-dimethyldeca-3,7-dien-1-yl]-5H-furan-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043591 (thorectidaeolide D)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 -1.6023 -2.5216 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -1.1914 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -0.5840 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 0.2854 2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 1.3232 1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 0.7020 1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0528 1.8533 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 -0.1420 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.1783 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5729 -0.8662 -0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 0.6797 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.1402 -2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 0.7536 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 1.1969 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.0872 -3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 1.9243 -4.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 3.4273 -3.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 3.8054 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 4.1197 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 3.8712 -2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 4.2315 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 3.1831 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 1.8789 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 1.4796 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 0.1258 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -0.5388 1.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -0.2582 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 0.8060 0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5958 0.4028 -0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -2.9929 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 -3.1795 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 0.0220 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -1.3588 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -0.3481 3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 0.7988 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 2.0696 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.8684 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 2.3879 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 1.4789 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 2.5951 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -1.0424 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 0.4410 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -0.4591 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -1.5321 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.3567 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 1.3092 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 -0.7740 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -0.8245 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 1.8897 -5.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 1.7089 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 0.3298 -5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 0.7154 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 1.5552 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 1.7692 -5.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 3.8083 -3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 3.9503 -4.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 4.9240 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 3.2395 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 4.4473 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 3.6442 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 5.1791 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 4.4162 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 3.6344 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 2.9834 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 1.9919 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6310 1.1238 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 -0.2718 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 9 11 1 0 20 21 1 0 5 4 1 0 21 22 1 0 11 12 1 0 6 7 1 6 5 6 1 0 6 8 1 0 12 13 1 0 2 1 2 3 4 3 1 0 13 14 1 0 13 15 2 0 18 19 1 0 3 2 1 0 22 23 1 0 23 24 2 0 15 16 1 0 2 9 1 0 16 17 1 0 9 6 1 0 24 25 1 0 25 27 1 0 27 28 1 0 28 23 1 0 17 18 1 0 25 26 2 0 28 29 1 0 18 20 2 0 9 10 1 6 5 36 1 0 5 37 1 0 4 34 1 0 4 35 1 0 3 32 1 0 3 33 1 0 11 45 1 0 11 46 1 0 12 47 1 0 12 48 1 0 15 52 1 0 16 53 1 0 16 54 1 0 17 55 1 0 17 56 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 7 38 1 0 7 39 1 0 7 40 1 0 8 41 1 0 8 42 1 0 8 43 1 0 1 30 1 0 1 31 1 0 14 49 1 0 14 50 1 0 14 51 1 0 19 57 1 0 19 58 1 0 19 59 1 0 24 65 1 0 28 66 1 1 29 67 1 0 10 44 1 0 M END PDB for NP0043591 (thorectidaeolide D)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 -1.602 -2.522 0.311 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.577 -1.191 0.517 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.529 -0.584 1.426 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.157 0.285 2.510 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.120 1.323 1.931 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.207 0.702 1.010 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.053 1.853 0.420 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.177 -0.142 1.881 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.534 -0.178 -0.124 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.573 -0.866 -0.836 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.798 0.680 -1.192 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.070 -0.140 -2.272 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.411 0.754 -3.309 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.305 1.197 -4.434 0.00 0.00 C+0 HETATM 15 C UNK 0 0.889 1.087 -3.184 0.00 0.00 C+0 HETATM 16 C UNK 0 1.713 1.924 -4.122 0.00 0.00 C+0 HETATM 17 C UNK 0 1.687 3.427 -3.809 0.00 0.00 C+0 HETATM 18 C UNK 0 2.260 3.805 -2.452 0.00 0.00 C+0 HETATM 19 C UNK 0 1.232 4.120 -1.399 0.00 0.00 C+0 HETATM 20 C UNK 0 3.597 3.871 -2.284 0.00 0.00 C+0 HETATM 21 C UNK 0 4.370 4.231 -1.043 0.00 0.00 C+0 HETATM 22 C UNK 0 5.436 3.183 -0.678 0.00 0.00 C+0 HETATM 23 C UNK 0 4.951 1.879 -0.119 0.00 0.00 C+0 HETATM 24 C UNK 0 3.712 1.480 0.164 0.00 0.00 C+0 HETATM 25 C UNK 0 3.820 0.126 0.699 0.00 0.00 C+0 HETATM 26 O UNK 0 2.879 -0.539 1.094 0.00 0.00 O+0 HETATM 27 O UNK 0 5.122 -0.258 0.714 0.00 0.00 O+0 HETATM 28 C UNK 0 5.914 0.806 0.218 0.00 0.00 C+0 HETATM 29 O UNK 0 6.596 0.403 -0.948 0.00 0.00 O+0 HETATM 30 H UNK 0 -2.308 -2.993 -0.365 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.881 -3.180 0.789 0.00 0.00 H+0 HETATM 32 H UNK 0 0.158 0.022 0.823 0.00 0.00 H+0 HETATM 33 H UNK 0 0.082 -1.359 1.904 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.683 -0.348 3.234 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.365 0.799 3.067 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.539 2.070 1.375 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.592 1.868 2.758 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.594 2.388 1.210 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.795 1.479 -0.293 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.432 2.595 -0.093 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.703 -1.042 2.283 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.545 0.441 2.733 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.056 -0.459 1.309 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.943 -1.532 -0.235 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.079 1.357 -0.718 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.534 1.309 -1.708 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.304 -0.774 -1.810 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.765 -0.825 -2.774 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.817 1.890 -5.124 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.189 1.709 -4.041 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.638 0.330 -5.014 0.00 0.00 H+0 HETATM 52 H UNK 0 1.438 0.715 -2.318 0.00 0.00 H+0 HETATM 53 H UNK 0 2.747 1.555 -4.091 0.00 0.00 H+0 HETATM 54 H UNK 0 1.386 1.769 -5.157 0.00 0.00 H+0 HETATM 55 H UNK 0 0.661 3.808 -3.899 0.00 0.00 H+0 HETATM 56 H UNK 0 2.256 3.950 -4.590 0.00 0.00 H+0 HETATM 57 H UNK 0 0.574 4.924 -1.745 0.00 0.00 H+0 HETATM 58 H UNK 0 0.617 3.240 -1.190 0.00 0.00 H+0 HETATM 59 H UNK 0 1.664 4.447 -0.452 0.00 0.00 H+0 HETATM 60 H UNK 0 4.226 3.644 -3.147 0.00 0.00 H+0 HETATM 61 H UNK 0 4.885 5.179 -1.248 0.00 0.00 H+0 HETATM 62 H UNK 0 3.726 4.416 -0.180 0.00 0.00 H+0 HETATM 63 H UNK 0 6.102 3.634 0.069 0.00 0.00 H+0 HETATM 64 H UNK 0 6.055 2.983 -1.562 0.00 0.00 H+0 HETATM 65 H UNK 0 2.775 1.992 0.051 0.00 0.00 H+0 HETATM 66 H UNK 0 6.631 1.124 0.983 0.00 0.00 H+0 HETATM 67 H UNK 0 7.229 -0.272 -0.652 0.00 0.00 H+0 CONECT 1 2 30 31 CONECT 2 1 3 9 CONECT 3 4 2 32 33 CONECT 4 5 3 34 35 CONECT 5 4 6 36 37 CONECT 6 7 5 8 9 CONECT 7 6 38 39 40 CONECT 8 6 41 42 43 CONECT 9 11 2 6 10 CONECT 10 9 44 CONECT 11 9 12 45 46 CONECT 12 11 13 47 48 CONECT 13 12 14 15 CONECT 14 13 49 50 51 CONECT 15 13 16 52 CONECT 16 15 17 53 54 CONECT 17 16 18 55 56 CONECT 18 19 17 20 CONECT 19 18 57 58 59 CONECT 20 21 18 60 CONECT 21 20 22 61 62 CONECT 22 21 23 63 64 CONECT 23 22 24 28 CONECT 24 23 25 65 CONECT 25 24 27 26 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 23 29 66 CONECT 29 28 67 CONECT 30 1 CONECT 31 1 CONECT 32 3 CONECT 33 3 CONECT 34 4 CONECT 35 4 CONECT 36 5 CONECT 37 5 CONECT 38 7 CONECT 39 7 CONECT 40 7 CONECT 41 8 CONECT 42 8 CONECT 43 8 CONECT 44 10 CONECT 45 11 CONECT 46 11 CONECT 47 12 CONECT 48 12 CONECT 49 14 CONECT 50 14 CONECT 51 14 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 19 CONECT 58 19 CONECT 59 19 CONECT 60 20 CONECT 61 21 CONECT 62 21 CONECT 63 22 CONECT 64 22 CONECT 65 24 CONECT 66 28 CONECT 67 29 MASTER 0 0 0 0 0 0 0 0 67 0 136 0 END SMILES for NP0043591 (thorectidaeolide D)[H]O[C@]1([H])OC(=O)C([H])=C1C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043591 (thorectidaeolide D)InChI=1S/C25H38O4/c1-18(11-7-13-21-17-22(26)29-23(21)27)9-6-10-19(2)14-16-25(28)20(3)12-8-15-24(25,4)5/h10-11,17,23,27-28H,3,6-9,12-16H2,1-2,4-5H3/b18-11+,19-10+/t23-,25-/m1/s1 3D Structure for NP0043591 (thorectidaeolide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H38O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 402.5750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 402.27701 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R)-5-hydroxy-4-[(3E,7E)-10-[(1S)-1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-4,8-dimethyldeca-3,7-dien-1-yl]-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R)-5-hydroxy-4-[(3E,7E)-10-[(1S)-1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-4,8-dimethyldeca-3,7-dien-1-yl]-5H-furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])OC(=O)C([H])=C1C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])C(=C([H])[H])C([H])([H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H38O4/c1-18(11-7-13-21-17-22(26)29-23(21)27)9-6-10-19(2)14-16-25(28)20(3)12-8-15-24(25,4)5/h10-11,17,23,27-28H,3,6-9,12-16H2,1-2,4-5H3/b18-11+,19-10+/t23-,25-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LQWPUSJIVMTIIO-WYXRHVLUSA-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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