Showing NP-Card for Gelliusterol D (NP0025750)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:47:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025750 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gelliusterol D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gelliusterol D is found in Gellius species. It was first documented in 2001 (Gallimore, W. A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025750 (Gelliusterol D)Mrv1652306192119473D 70 73 0 0 0 0 999 V2000 -3.7856 4.3134 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 2.8742 -1.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2391 2.8900 -2.4481 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9723 3.5168 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 4.0077 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 4.5943 -1.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1896 6.0975 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 3.9028 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 4.3878 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 2.1845 -0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0146 2.1760 1.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8201 0.9316 1.9164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4601 0.3834 1.4962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1252 -1.0770 1.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1160 -1.3303 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -0.6398 4.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -2.5310 3.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -3.2800 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -4.5394 3.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5129 -4.6105 3.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0053 -5.8814 3.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -4.4237 1.8126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1971 -3.1107 1.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3277 -2.9341 1.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1259 -3.9084 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.4298 1.2877 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5176 -1.0029 -0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9621 0.4380 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4091 0.6925 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3850 -0.1684 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 4.8141 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 4.9118 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 4.3246 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 2.3311 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 3.4289 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 1.8728 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 6.5462 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 6.3209 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 6.6041 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 2.8300 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 4.3065 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 4.0164 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 4.6772 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 2.7805 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 3.0865 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 2.1358 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 0.2047 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 1.2043 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 1.0088 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -1.7364 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -2.7761 4.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -4.6262 4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -5.4173 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -3.8417 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -5.8940 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -5.2741 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -4.4361 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -3.0449 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -2.2876 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -3.7893 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -4.9564 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 -3.7630 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -0.8119 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.0840 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 -1.6764 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 1.1274 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 0.6180 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 0.0345 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 0.0274 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 -1.2414 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 29 10 1 0 0 0 0 22 20 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 6 0 0 0 10 2 1 0 0 0 0 20 19 1 0 0 0 0 2 1 1 0 0 0 0 24 26 1 0 0 0 0 2 3 1 0 0 0 0 18 17 2 0 0 0 0 3 4 1 0 0 0 0 17 15 1 0 0 0 0 13 49 1 1 0 0 0 15 14 1 0 0 0 0 20 21 1 0 0 0 0 26 14 1 0 0 0 0 15 16 2 0 0 0 0 19 18 1 0 0 0 0 26 63 1 1 0 0 0 24 23 1 0 0 0 0 14 50 1 6 0 0 0 24 18 1 0 0 0 0 29 30 1 6 0 0 0 26 27 1 0 0 0 0 4 5 3 0 0 0 0 14 13 1 0 0 0 0 6 5 1 6 0 0 0 29 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 29 28 1 0 0 0 0 6 9 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 20 54 1 1 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 17 51 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 10 44 1 1 0 0 0 2 34 1 6 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 21 55 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 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 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 M END 3D MOL for NP0025750 (Gelliusterol D)RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 -3.7856 4.3134 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 2.8742 -1.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2391 2.8900 -2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 3.5168 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 4.0077 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 4.5943 -1.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1896 6.0975 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 3.9028 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 4.3878 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 2.1845 -0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0146 2.1760 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 0.9316 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 0.3834 1.4962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1252 -1.0770 1.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1160 -1.3303 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -0.6398 4.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -2.5310 3.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -3.2800 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -4.5394 3.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -4.6105 3.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0053 -5.8814 3.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -4.4237 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -3.1107 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -2.9341 1.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1259 -3.9084 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.4298 1.2877 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5176 -1.0029 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 0.4380 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 0.6925 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3850 -0.1684 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 4.8141 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 4.9118 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 4.3246 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 2.3311 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 3.4289 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 1.8728 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 6.5462 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 6.3209 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 6.6041 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 2.8300 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 4.3065 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 4.0164 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 4.6772 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 2.7805 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 3.0865 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 2.1358 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 0.2047 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 1.2043 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 1.0088 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -1.7364 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -2.7761 4.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -4.6262 4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -5.4173 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -3.8417 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -5.8940 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -5.2741 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -4.4361 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -3.0449 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -2.2876 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -3.7893 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -4.9564 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 -3.7630 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -0.8119 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.0840 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 -1.6764 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 1.1274 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 0.6180 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 0.0345 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 0.0274 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 -1.2414 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 13 12 1 0 12 11 1 0 11 10 1 0 29 10 1 0 22 20 1 0 22 23 1 0 24 25 1 6 10 2 1 0 20 19 1 0 2 1 1 0 24 26 1 0 2 3 1 0 18 17 2 0 3 4 1 0 17 15 1 0 13 49 1 1 15 14 1 0 20 21 1 0 26 14 1 0 15 16 2 0 19 18 1 0 26 63 1 1 24 23 1 0 14 50 1 6 24 18 1 0 29 30 1 6 26 27 1 0 4 5 3 0 14 13 1 0 6 5 1 6 29 13 1 0 6 7 1 0 6 8 1 0 29 28 1 0 6 9 1 0 22 56 1 0 22 57 1 0 20 54 1 1 19 52 1 0 19 53 1 0 23 58 1 0 23 59 1 0 17 51 1 0 28 66 1 0 28 67 1 0 27 64 1 0 27 65 1 0 25 60 1 0 25 61 1 0 25 62 1 0 12 47 1 0 12 48 1 0 11 45 1 0 11 46 1 0 10 44 1 1 2 34 1 6 1 31 1 0 1 32 1 0 1 33 1 0 3 35 1 0 3 36 1 0 21 55 1 0 30 68 1 0 30 69 1 0 30 70 1 0 7 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 8 41 1 0 8 42 1 0 9 43 1 0 M END 3D SDF for NP0025750 (Gelliusterol D)Mrv1652306192119473D 70 73 0 0 0 0 999 V2000 -3.7856 4.3134 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 2.8742 -1.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2391 2.8900 -2.4481 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9723 3.5168 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 4.0077 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 4.5943 -1.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1896 6.0975 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 3.9028 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 4.3878 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 2.1845 -0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0146 2.1760 1.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8201 0.9316 1.9164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4601 0.3834 1.4962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1252 -1.0770 1.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1160 -1.3303 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -0.6398 4.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -2.5310 3.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -3.2800 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -4.5394 3.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5129 -4.6105 3.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0053 -5.8814 3.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -4.4237 1.8126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1971 -3.1107 1.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3277 -2.9341 1.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1259 -3.9084 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.4298 1.2877 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5176 -1.0029 -0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9621 0.4380 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4091 0.6925 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3850 -0.1684 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 4.8141 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 4.9118 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 4.3246 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 2.3311 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 3.4289 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 1.8728 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 6.5462 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 6.3209 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 6.6041 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 2.8300 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 4.3065 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 4.0164 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 4.6772 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 2.7805 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 3.0865 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 2.1358 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 0.2047 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 1.2043 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 1.0088 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -1.7364 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -2.7761 4.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -4.6262 4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -5.4173 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -3.8417 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -5.8940 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -5.2741 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -4.4361 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -3.0449 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -2.2876 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -3.7893 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -4.9564 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 -3.7630 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -0.8119 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.0840 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 -1.6764 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 1.1274 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 0.6180 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 0.0345 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 0.0274 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 -1.2414 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 29 10 1 0 0 0 0 22 20 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 6 0 0 0 10 2 1 0 0 0 0 20 19 1 0 0 0 0 2 1 1 0 0 0 0 24 26 1 0 0 0 0 2 3 1 0 0 0 0 18 17 2 0 0 0 0 3 4 1 0 0 0 0 17 15 1 0 0 0 0 13 49 1 1 0 0 0 15 14 1 0 0 0 0 20 21 1 0 0 0 0 26 14 1 0 0 0 0 15 16 2 0 0 0 0 19 18 1 0 0 0 0 26 63 1 1 0 0 0 24 23 1 0 0 0 0 14 50 1 6 0 0 0 24 18 1 0 0 0 0 29 30 1 6 0 0 0 26 27 1 0 0 0 0 4 5 3 0 0 0 0 14 13 1 0 0 0 0 6 5 1 6 0 0 0 29 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 29 28 1 0 0 0 0 6 9 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 20 54 1 1 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 17 51 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 10 44 1 1 0 0 0 2 34 1 6 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 21 55 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 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 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 M END > <DATABASE_ID> NP0025750 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C#CC(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H40O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-22,24,28,30H,7-11,13-15H2,1-5H3/t17-,19-,20+,21-,22-,24-,26-,27+/m0/s1 > <INCHI_KEY> JQKVYCFGMHRVRG-ZPLHSRBHSA-N > <FORMULA> C27H40O3 > <MOLECULAR_WEIGHT> 412.614 > <EXACT_MASS> 412.297745148 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 49.19511795311884 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-14-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one > <ALOGPS_LOGP> 4.63 > <JCHEM_LOGP> 4.818883073333334 > <ALOGPS_LOGS> -5.49 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.391302118371645 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.222111165789446 > <JCHEM_PKA_STRONGEST_BASIC> -1.3680983533849584 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 122.30399999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.35e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-14-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025750 (Gelliusterol D)RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 -3.7856 4.3134 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 2.8742 -1.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2391 2.8900 -2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 3.5168 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 4.0077 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 4.5943 -1.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1896 6.0975 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 3.9028 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 4.3878 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 2.1845 -0.0063 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0146 2.1760 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 0.9316 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 0.3834 1.4962 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1252 -1.0770 1.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1160 -1.3303 3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -0.6398 4.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -2.5310 3.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -3.2800 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -4.5394 3.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -4.6105 3.3008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0053 -5.8814 3.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -4.4237 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -3.1107 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 -2.9341 1.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1259 -3.9084 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.4298 1.2877 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5176 -1.0029 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 0.4380 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 0.6925 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3850 -0.1684 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 4.8141 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 4.9118 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 4.3246 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 2.3311 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 3.4289 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 1.8728 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 6.5462 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 6.3209 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 6.6041 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 2.8300 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 4.3065 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 4.0164 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 4.6772 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 2.7805 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 3.0865 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 2.1358 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 0.2047 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 1.2043 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 1.0088 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8912 -1.7364 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 -2.7761 4.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -4.6262 4.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 -5.4173 3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -3.8417 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -5.8940 3.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -5.2741 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -4.4361 1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -3.0449 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -2.2876 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -3.7893 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -4.9564 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 -3.7630 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -0.8119 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.0840 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 -1.6764 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 1.1274 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 0.6180 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4339 0.0345 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 0.0274 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 -1.2414 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 28 27 1 0 13 12 1 0 12 11 1 0 11 10 1 0 29 10 1 0 22 20 1 0 22 23 1 0 24 25 1 6 10 2 1 0 20 19 1 0 2 1 1 0 24 26 1 0 2 3 1 0 18 17 2 0 3 4 1 0 17 15 1 0 13 49 1 1 15 14 1 0 20 21 1 0 26 14 1 0 15 16 2 0 19 18 1 0 26 63 1 1 24 23 1 0 14 50 1 6 24 18 1 0 29 30 1 6 26 27 1 0 4 5 3 0 14 13 1 0 6 5 1 6 29 13 1 0 6 7 1 0 6 8 1 0 29 28 1 0 6 9 1 0 22 56 1 0 22 57 1 0 20 54 1 1 19 52 1 0 19 53 1 0 23 58 1 0 23 59 1 0 17 51 1 0 28 66 1 0 28 67 1 0 27 64 1 0 27 65 1 0 25 60 1 0 25 61 1 0 25 62 1 0 12 47 1 0 12 48 1 0 11 45 1 0 11 46 1 0 10 44 1 1 2 34 1 6 1 31 1 0 1 32 1 0 1 33 1 0 3 35 1 0 3 36 1 0 21 55 1 0 30 68 1 0 30 69 1 0 30 70 1 0 7 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 8 41 1 0 8 42 1 0 9 43 1 0 M END PDB for NP0025750 (Gelliusterol D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.786 4.313 -1.067 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.302 2.874 -1.331 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.239 2.890 -2.448 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.972 3.517 -2.042 0.00 0.00 C+0 HETATM 5 C UNK 0 0.066 4.008 -1.689 0.00 0.00 C+0 HETATM 6 C UNK 0 1.340 4.594 -1.238 0.00 0.00 C+0 HETATM 7 C UNK 0 1.190 6.098 -1.014 0.00 0.00 C+0 HETATM 8 C UNK 0 1.824 3.903 0.034 0.00 0.00 C+0 HETATM 9 O UNK 0 2.328 4.388 -2.247 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.865 2.184 -0.006 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.015 2.176 1.041 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.820 0.932 1.916 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.460 0.383 1.496 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.125 -1.077 1.837 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.116 -1.330 3.342 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.716 -0.640 4.161 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.402 -2.531 3.836 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.622 -3.280 3.040 0.00 0.00 C+0 HETATM 19 C UNK 0 0.014 -4.539 3.591 0.00 0.00 C+0 HETATM 20 C UNK 0 1.513 -4.611 3.301 0.00 0.00 C+0 HETATM 21 O UNK 0 2.005 -5.881 3.716 0.00 0.00 O+0 HETATM 22 C UNK 0 1.788 -4.424 1.813 0.00 0.00 C+0 HETATM 23 C UNK 0 1.197 -3.111 1.301 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.328 -2.934 1.575 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.126 -3.908 0.678 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.714 -1.430 1.288 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.518 -1.003 -0.186 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.962 0.438 -0.475 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.409 0.693 -0.026 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.385 -0.168 -0.866 0.00 0.00 C+0 HETATM 31 H UNK 0 -4.053 4.814 -2.004 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.015 4.912 -0.569 0.00 0.00 H+0 HETATM 33 H UNK 0 -4.679 4.325 -0.435 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.168 2.331 -1.733 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.637 3.429 -3.317 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.053 1.873 -2.804 0.00 0.00 H+0 HETATM 37 H UNK 0 2.146 6.546 -0.720 0.00 0.00 H+0 HETATM 38 H UNK 0 0.448 6.321 -0.239 0.00 0.00 H+0 HETATM 39 H UNK 0 0.879 6.604 -1.935 0.00 0.00 H+0 HETATM 40 H UNK 0 1.976 2.830 -0.136 0.00 0.00 H+0 HETATM 41 H UNK 0 2.791 4.306 0.355 0.00 0.00 H+0 HETATM 42 H UNK 0 1.109 4.016 0.857 0.00 0.00 H+0 HETATM 43 H UNK 0 1.934 4.677 -3.087 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.048 2.781 0.428 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.979 3.087 1.650 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.003 2.136 0.569 0.00 0.00 H+0 HETATM 47 H UNK 0 -4.620 0.205 1.736 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.856 1.204 2.975 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.708 1.009 2.006 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.891 -1.736 1.416 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.583 -2.776 4.878 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.139 -4.626 4.675 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.488 -5.417 3.164 0.00 0.00 H+0 HETATM 54 H UNK 0 2.038 -3.842 3.881 0.00 0.00 H+0 HETATM 55 H UNK 0 2.963 -5.894 3.547 0.00 0.00 H+0 HETATM 56 H UNK 0 1.391 -5.274 1.245 0.00 0.00 H+0 HETATM 57 H UNK 0 2.870 -4.436 1.634 0.00 0.00 H+0 HETATM 58 H UNK 0 1.401 -3.045 0.226 0.00 0.00 H+0 HETATM 59 H UNK 0 1.752 -2.288 1.772 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.868 -3.789 -0.380 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.926 -4.956 0.925 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.206 -3.763 0.777 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.004 -0.812 1.864 0.00 0.00 H+0 HETATM 64 H UNK 0 0.541 -1.084 -0.458 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.057 -1.676 -0.859 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.280 1.127 0.039 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.839 0.618 -1.546 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.434 0.035 -0.628 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.255 0.027 -1.935 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.234 -1.241 -0.722 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 10 1 3 34 CONECT 3 2 4 35 36 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 9 CONECT 7 6 37 38 39 CONECT 8 6 40 41 42 CONECT 9 6 43 CONECT 10 11 29 2 44 CONECT 11 12 10 45 46 CONECT 12 13 11 47 48 CONECT 13 12 49 14 29 CONECT 14 15 26 50 13 CONECT 15 17 14 16 CONECT 16 15 CONECT 17 18 15 51 CONECT 18 17 19 24 CONECT 19 20 18 52 53 CONECT 20 22 19 21 54 CONECT 21 20 55 CONECT 22 20 23 56 57 CONECT 23 22 24 58 59 CONECT 24 25 26 23 18 CONECT 25 24 60 61 62 CONECT 26 24 14 63 27 CONECT 27 28 26 64 65 CONECT 28 27 29 66 67 CONECT 29 10 30 13 28 CONECT 30 29 68 69 70 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 2 CONECT 35 3 CONECT 36 3 CONECT 37 7 CONECT 38 7 CONECT 39 7 CONECT 40 8 CONECT 41 8 CONECT 42 8 CONECT 43 9 CONECT 44 10 CONECT 45 11 CONECT 46 11 CONECT 47 12 CONECT 48 12 CONECT 49 13 CONECT 50 14 CONECT 51 17 CONECT 52 19 CONECT 53 19 CONECT 54 20 CONECT 55 21 CONECT 56 22 CONECT 57 22 CONECT 58 23 CONECT 59 23 CONECT 60 25 CONECT 61 25 CONECT 62 25 CONECT 63 26 CONECT 64 27 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 30 CONECT 69 30 CONECT 70 30 MASTER 0 0 0 0 0 0 0 0 70 0 146 0 END SMILES for NP0025750 (Gelliusterol D)[H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C#CC(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] INCHI for NP0025750 (Gelliusterol D)InChI=1S/C27H40O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-22,24,28,30H,7-11,13-15H2,1-5H3/t17-,19-,20+,21-,22-,24-,26-,27+/m0/s1 3D Structure for NP0025750 (Gelliusterol D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H40O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 412.6140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 412.29775 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-14-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-14-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])C2=C([H])C(=O)[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C#CC(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H40O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-22,24,28,30H,7-11,13-15H2,1-5H3/t17-,19-,20+,21-,22-,24-,26-,27+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JQKVYCFGMHRVRG-ZPLHSRBHSA-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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General References |
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