Showing NP-Card for thorectidaeolide B (NP0043589)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:57:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043589 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | thorectidaeolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | thorectidaeolide B is found in Hyrtios communis. It was first documented in 2013 (Li, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043589 (thorectidaeolide B)Mrv1652306212102573D 65 66 0 0 0 0 999 V2000 1.4584 2.2821 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 1.3401 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 1.6466 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 3.0182 0.9714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1503 3.4226 0.0651 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4409 2.6506 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 3.0894 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 1.6978 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 0.9220 -0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2506 -0.0492 -1.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3685 -1.2934 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -2.0224 -3.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -1.7049 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -2.8790 -0.7829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1937 -3.9663 0.1550 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1716 -5.0060 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -6.3071 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -6.8933 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -8.0700 0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -5.9295 1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -4.6867 1.2381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2940 -4.1372 2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 0.6606 1.9238 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7871 0.4109 2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 1.1972 3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.7120 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 -1.7731 2.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -0.7075 0.5636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9225 -0.0117 -0.6989 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7756 2.0017 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 3.3296 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 2.2375 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 3.7737 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 3.1182 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 4.4851 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 3.3822 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 3.0491 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 4.1209 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 2.4683 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 1.4649 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 0.3807 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 1.6407 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 0.5237 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 -0.3919 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 -2.2040 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -2.9963 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -1.4193 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -1.1347 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -3.3039 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -2.4979 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -3.5181 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 -4.4355 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -6.8749 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -4.0065 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -3.3383 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 1.3121 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 0.0427 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -0.3412 3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 0.4536 3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 2.1030 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 1.4381 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -0.2048 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 -1.7386 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -0.6321 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 0.0894 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 13 14 1 0 0 0 0 26 28 1 0 0 0 0 14 15 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 26 23 1 0 0 0 0 23 25 1 0 0 0 0 5 6 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 2 1 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 29 2 1 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 3 2 0 0 0 0 9 10 1 0 0 0 0 3 23 1 0 0 0 0 10 11 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 16 1 0 0 0 0 18 19 2 0 0 0 0 11 13 2 0 0 0 0 21 22 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 17 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 M END 3D MOL for NP0043589 (thorectidaeolide B)RDKit 3D 65 66 0 0 0 0 0 0 0 0999 V2000 1.4584 2.2821 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 1.3401 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 1.6466 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 3.0182 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 3.4226 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 2.6506 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 3.0894 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 1.6978 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 0.9220 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 -0.0492 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 -1.2934 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -2.0224 -3.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -1.7049 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -2.8790 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 -3.9663 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -5.0060 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -6.3071 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -6.8933 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -8.0700 0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -5.9295 1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -4.6867 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -4.1372 2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 0.6606 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 0.4109 2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 1.1972 3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.7120 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 -1.7731 2.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -0.7075 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 -0.0117 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 2.0017 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 3.3296 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 2.2375 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 3.7737 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 3.1182 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 4.4851 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 3.3822 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 3.0491 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 4.1209 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 2.4683 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 1.4649 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 0.3807 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 1.6407 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 0.5237 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 -0.3919 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 -2.2040 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -2.9963 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -1.4193 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -1.1347 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -3.3039 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -2.4979 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -3.5181 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 -4.4355 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -6.8749 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -4.0065 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -3.3383 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 1.3121 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 0.0427 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -0.3412 3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 0.4536 3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 2.1030 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 1.4381 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -0.2048 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 -1.7386 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -0.6321 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 0.0894 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 13 14 1 0 26 28 1 0 14 15 1 0 4 5 1 0 23 24 1 0 26 23 1 0 23 25 1 0 5 6 1 0 26 27 2 0 28 29 1 0 2 1 1 0 6 8 2 0 6 7 1 0 29 2 1 0 11 12 1 0 8 9 1 0 15 16 1 0 16 17 2 0 2 3 2 0 9 10 1 0 3 23 1 0 10 11 1 0 17 18 1 0 18 20 1 0 20 21 1 0 21 16 1 0 18 19 2 0 11 13 2 0 21 22 1 0 28 62 1 0 28 63 1 0 29 64 1 0 29 65 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 8 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 24 56 1 0 24 57 1 0 24 58 1 0 25 59 1 0 25 60 1 0 25 61 1 0 1 30 1 0 1 31 1 0 1 32 1 0 7 37 1 0 7 38 1 0 7 39 1 0 12 45 1 0 12 46 1 0 12 47 1 0 17 53 1 0 21 54 1 0 22 55 1 0 M END 3D SDF for NP0043589 (thorectidaeolide B)Mrv1652306212102573D 65 66 0 0 0 0 999 V2000 1.4584 2.2821 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 1.3401 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 1.6466 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 3.0182 0.9714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1503 3.4226 0.0651 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4409 2.6506 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 3.0894 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 1.6978 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 0.9220 -0.6128 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2506 -0.0492 -1.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3685 -1.2934 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -2.0224 -3.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -1.7049 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -2.8790 -0.7829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1937 -3.9663 0.1550 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1716 -5.0060 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -6.3071 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -6.8933 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -8.0700 0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -5.9295 1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -4.6867 1.2381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2940 -4.1372 2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 0.6606 1.9238 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7871 0.4109 2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 1.1972 3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.7120 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 -1.7731 2.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -0.7075 0.5636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9225 -0.0117 -0.6989 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7756 2.0017 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 3.3296 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 2.2375 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 3.7737 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 3.1182 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 4.4851 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 3.3822 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 3.0491 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 4.1209 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 2.4683 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 1.4649 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 0.3807 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 1.6407 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 0.5237 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 -0.3919 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 -2.2040 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -2.9963 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -1.4193 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -1.1347 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -3.3039 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -2.4979 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -3.5181 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 -4.4355 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -6.8749 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -4.0065 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -3.3383 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 1.3121 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 0.0427 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -0.3412 3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 0.4536 3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 2.1030 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 1.4381 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -0.2048 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 -1.7386 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -0.6321 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 0.0894 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 13 14 1 0 0 0 0 26 28 1 0 0 0 0 14 15 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 26 23 1 0 0 0 0 23 25 1 0 0 0 0 5 6 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 2 1 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 29 2 1 0 0 0 0 11 12 1 0 0 0 0 8 9 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 2 3 2 0 0 0 0 9 10 1 0 0 0 0 3 23 1 0 0 0 0 10 11 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 16 1 0 0 0 0 18 19 2 0 0 0 0 11 13 2 0 0 0 0 21 22 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 17 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > <DATABASE_ID> NP0043589 > <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])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H36O4/c1-17(10-7-11-20-16-23(27)29-24(20)28)8-6-9-18(2)12-14-21-19(3)13-15-22(26)25(21,4)5/h9-10,16,24,28H,6-8,11-15H2,1-5H3/b17-10+,18-9+/t24-/m0/s1 > <INCHI_KEY> GLWQTMBDXUQDKL-JOIHSBEPSA-N > <FORMULA> C25H36O4 > <MOLECULAR_WEIGHT> 400.559 > <EXACT_MASS> 400.261359639 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 46.14313983957192 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxy-2,5-dihydrofuran-2-one > <ALOGPS_LOGP> 5.82 > <JCHEM_LOGP> 5.983451297666667 > <ALOGPS_LOGS> -5.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.790168777198923 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.244709966756093 > <JCHEM_PKA_STRONGEST_BASIC> -4.27173086790421 > <JCHEM_POLAR_SURFACE_AREA> 63.6 > <JCHEM_REFRACTIVITY> 119.36579999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.14e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxy-5H-furan-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043589 (thorectidaeolide B)RDKit 3D 65 66 0 0 0 0 0 0 0 0999 V2000 1.4584 2.2821 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 1.3401 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 1.6466 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 3.0182 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 3.4226 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 2.6506 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 3.0894 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 1.6978 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 0.9220 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 -0.0492 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3685 -1.2934 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 -2.0224 -3.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -1.7049 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -2.8790 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 -3.9663 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -5.0060 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -6.3071 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -6.8933 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 -8.0700 0.6886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -5.9295 1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -4.6867 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -4.1372 2.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 0.6606 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 0.4109 2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 1.1972 3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.7120 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 -1.7731 2.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -0.7075 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 -0.0117 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 2.0017 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 3.3296 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 2.2375 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 3.7737 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 3.1182 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 4.4851 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 3.3822 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 3.0491 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 4.1209 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 2.4683 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 1.4649 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 0.3807 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 1.6407 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1025 0.5237 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2939 -0.3919 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 -2.2040 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -2.9963 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -1.4193 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -1.1347 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -3.3039 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -2.4979 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -3.5181 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 -4.4355 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -6.8749 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -4.0065 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 -3.3383 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 1.3121 2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 0.0427 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -0.3412 3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 0.4536 3.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 2.1030 3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 1.4381 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -0.2048 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 -1.7386 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 -0.6321 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 0.0894 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 13 14 1 0 26 28 1 0 14 15 1 0 4 5 1 0 23 24 1 0 26 23 1 0 23 25 1 0 5 6 1 0 26 27 2 0 28 29 1 0 2 1 1 0 6 8 2 0 6 7 1 0 29 2 1 0 11 12 1 0 8 9 1 0 15 16 1 0 16 17 2 0 2 3 2 0 9 10 1 0 3 23 1 0 10 11 1 0 17 18 1 0 18 20 1 0 20 21 1 0 21 16 1 0 18 19 2 0 11 13 2 0 21 22 1 0 28 62 1 0 28 63 1 0 29 64 1 0 29 65 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 8 40 1 0 9 41 1 0 9 42 1 0 10 43 1 0 10 44 1 0 13 48 1 0 14 49 1 0 14 50 1 0 15 51 1 0 15 52 1 0 24 56 1 0 24 57 1 0 24 58 1 0 25 59 1 0 25 60 1 0 25 61 1 0 1 30 1 0 1 31 1 0 1 32 1 0 7 37 1 0 7 38 1 0 7 39 1 0 12 45 1 0 12 46 1 0 12 47 1 0 17 53 1 0 21 54 1 0 22 55 1 0 M END PDB for NP0043589 (thorectidaeolide B)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 1.458 2.282 -1.612 0.00 0.00 C+0 HETATM 2 C UNK 0 1.294 1.340 -0.442 0.00 0.00 C+0 HETATM 3 C UNK 0 0.673 1.647 0.728 0.00 0.00 C+0 HETATM 4 C UNK 0 0.033 3.018 0.971 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.150 3.423 0.065 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.441 2.651 0.256 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.293 3.089 1.417 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.803 1.698 -0.627 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.097 0.922 -0.613 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.251 -0.049 -1.802 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.369 -1.293 -1.867 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.476 -2.022 -3.183 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.593 -1.705 -0.845 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.656 -2.879 -0.783 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.194 -3.966 0.155 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.172 -5.006 0.483 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.219 -6.307 0.208 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.008 -6.893 0.778 0.00 0.00 C+0 HETATM 19 O UNK 0 0.294 -8.070 0.689 0.00 0.00 O+0 HETATM 20 O UNK 0 0.727 -5.930 1.391 0.00 0.00 O+0 HETATM 21 C UNK 0 0.059 -4.687 1.238 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.294 -4.137 2.487 0.00 0.00 O+0 HETATM 23 C UNK 0 0.641 0.661 1.924 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.787 0.411 2.438 0.00 0.00 C+0 HETATM 25 C UNK 0 1.511 1.197 3.077 0.00 0.00 C+0 HETATM 26 C UNK 0 1.240 -0.712 1.543 0.00 0.00 C+0 HETATM 27 O UNK 0 0.891 -1.773 2.071 0.00 0.00 O+0 HETATM 28 C UNK 0 2.377 -0.708 0.564 0.00 0.00 C+0 HETATM 29 C UNK 0 1.923 -0.012 -0.699 0.00 0.00 C+0 HETATM 30 H UNK 0 0.776 2.002 -2.420 0.00 0.00 H+0 HETATM 31 H UNK 0 1.290 3.330 -1.354 0.00 0.00 H+0 HETATM 32 H UNK 0 2.483 2.237 -1.998 0.00 0.00 H+0 HETATM 33 H UNK 0 0.823 3.774 0.861 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.283 3.118 2.015 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.364 4.485 0.246 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.861 3.382 -0.990 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.726 3.049 2.351 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.628 4.121 1.266 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.183 2.468 1.552 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.121 1.465 -1.444 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.209 0.381 0.333 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.925 1.641 -0.673 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.103 0.524 -2.728 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.294 -0.392 -1.815 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.529 -2.204 -3.426 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.982 -2.996 -3.184 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.036 -1.419 -3.983 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.601 -1.135 0.081 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.450 -3.304 -1.770 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.694 -2.498 -0.418 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.547 -3.518 1.093 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.072 -4.436 -0.307 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.973 -6.875 -0.306 0.00 0.00 H+0 HETATM 54 H UNK 0 0.714 -4.006 0.684 0.00 0.00 H+0 HETATM 55 H UNK 0 0.267 -3.338 2.585 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.240 1.312 2.859 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.435 0.043 1.638 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.803 -0.341 3.236 0.00 0.00 H+0 HETATM 59 H UNK 0 1.608 0.454 3.877 0.00 0.00 H+0 HETATM 60 H UNK 0 1.088 2.103 3.524 0.00 0.00 H+0 HETATM 61 H UNK 0 2.525 1.438 2.737 0.00 0.00 H+0 HETATM 62 H UNK 0 3.237 -0.205 1.019 0.00 0.00 H+0 HETATM 63 H UNK 0 2.671 -1.739 0.340 0.00 0.00 H+0 HETATM 64 H UNK 0 1.194 -0.632 -1.236 0.00 0.00 H+0 HETATM 65 H UNK 0 2.796 0.089 -1.354 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 1 29 3 CONECT 3 4 2 23 CONECT 4 3 5 33 34 CONECT 5 4 6 35 36 CONECT 6 5 8 7 CONECT 7 6 37 38 39 CONECT 8 6 9 40 CONECT 9 8 10 41 42 CONECT 10 9 11 43 44 CONECT 11 12 10 13 CONECT 12 11 45 46 47 CONECT 13 14 11 48 CONECT 14 13 15 49 50 CONECT 15 14 16 51 52 CONECT 16 15 17 21 CONECT 17 16 18 53 CONECT 18 17 20 19 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 16 22 54 CONECT 22 21 55 CONECT 23 24 26 25 3 CONECT 24 23 56 57 58 CONECT 25 23 59 60 61 CONECT 26 28 23 27 CONECT 27 26 CONECT 28 26 29 62 63 CONECT 29 28 2 64 65 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 4 CONECT 34 4 CONECT 35 5 CONECT 36 5 CONECT 37 7 CONECT 38 7 CONECT 39 7 CONECT 40 8 CONECT 41 9 CONECT 42 9 CONECT 43 10 CONECT 44 10 CONECT 45 12 CONECT 46 12 CONECT 47 12 CONECT 48 13 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 15 CONECT 53 17 CONECT 54 21 CONECT 55 22 CONECT 56 24 CONECT 57 24 CONECT 58 24 CONECT 59 25 CONECT 60 25 CONECT 61 25 CONECT 62 28 CONECT 63 28 CONECT 64 29 CONECT 65 29 MASTER 0 0 0 0 0 0 0 0 65 0 132 0 END SMILES for NP0043589 (thorectidaeolide B)[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])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043589 (thorectidaeolide B)InChI=1S/C25H36O4/c1-17(10-7-11-20-16-23(27)29-24(20)28)8-6-9-18(2)12-14-21-19(3)13-15-22(26)25(21,4)5/h9-10,16,24,28H,6-8,11-15H2,1-5H3/b17-10+,18-9+/t24-/m0/s1 3D Structure for NP0043589 (thorectidaeolide B) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H36O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 400.5590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 400.26136 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxy-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxy-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])C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H36O4/c1-17(10-7-11-20-16-23(27)29-24(20)28)8-6-9-18(2)12-14-21-19(3)13-15-22(26)25(21,4)5/h9-10,16,24,28H,6-8,11-15H2,1-5H3/b17-10+,18-9+/t24-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GLWQTMBDXUQDKL-JOIHSBEPSA-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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