Showing NP-Card for Tortoside A (NP0138556)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 17:34:59 UTC | |||||||||||||||
Updated at | 2022-06-29 17:34:59 UTC | |||||||||||||||
NP-MRD ID | NP0138556 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Tortoside A | |||||||||||||||
Description | Tortoside A is found in Pedicularis torta. | |||||||||||||||
Structure | MOL for NP0138556 (Tortoside A)Mrv1652306292219352D 41 45 0 0 1 0 999 V2000 1.6088 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 3.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 3.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0542 0.1576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8388 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -0.9224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0542 -0.6674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -3.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 -3.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 -4.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 -4.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9205 -5.0170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7274 -5.1885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2795 -4.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0245 -3.7908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2175 -3.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -3.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 -3.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -4.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 -5.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -5.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 -2.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -2.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 5 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 1 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 6 0 0 0 35 36 1 0 0 0 0 32 37 1 1 0 0 0 31 38 1 6 0 0 0 30 39 1 1 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 M END 3D MOL for NP0138556 (Tortoside A)RDKit 3D 77 81 0 0 0 0 0 0 0 0999 V2000 6.0978 3.6795 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 2.8460 -1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 1.5979 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 1.1822 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6278 -0.0495 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2981 -0.5360 0.8173 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5913 0.4205 1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 0.2101 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -0.3053 -0.1364 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1821 -1.4372 -0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2283 -1.2019 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -1.0854 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 -0.8635 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 -0.7521 -2.6327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -0.8764 -3.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -0.7434 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 -0.5189 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 0.7265 -0.0848 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6480 0.9008 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8326 1.5865 1.0344 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3534 1.8155 2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5724 0.6209 3.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8304 0.7275 0.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0409 1.3580 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 0.1935 -0.9730 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0326 -1.1813 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 0.8613 -1.2544 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1219 2.1874 -1.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -0.8504 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -0.7341 2.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -0.8466 3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -1.0740 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -2.3976 0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -2.4958 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 -1.0732 -0.2699 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7717 -0.8383 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0149 -0.4227 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 -1.2164 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0349 -2.5079 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1698 0.8127 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 1.2420 -0.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 3.7591 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4257 4.6984 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4699 3.2541 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 1.7997 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -1.3580 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -0.4868 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 1.2162 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 0.4879 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -1.8629 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -1.1743 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -0.9539 -4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -0.0317 -4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -1.7963 -3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 1.5821 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7296 2.5992 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6585 2.4266 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3298 2.3736 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5877 0.8241 4.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0375 -0.1506 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6865 1.1578 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9418 0.4215 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4966 -1.4247 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5262 0.3341 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3156 2.2734 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 -0.8641 4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 0.0356 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -1.7804 3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -1.1606 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -3.0100 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 -3.0130 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 -0.9705 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7090 -1.8218 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9755 -3.0788 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1969 -3.0629 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8198 -2.3478 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5162 2.1445 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 2 0 40 41 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 35 1 0 35 34 1 0 34 33 1 0 33 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 16 29 1 0 29 30 1 0 30 31 1 0 29 32 2 0 40 3 1 0 35 6 1 0 32 11 1 0 10 9 1 0 27 18 1 0 1 42 1 0 1 43 1 0 1 44 1 0 4 45 1 0 36 73 1 0 39 74 1 0 39 75 1 0 39 76 1 0 41 77 1 0 6 46 1 1 8 47 1 0 8 48 1 0 9 49 1 6 35 72 1 6 34 70 1 0 34 71 1 0 10 50 1 6 12 51 1 0 15 52 1 0 15 53 1 0 15 54 1 0 18 55 1 6 20 56 1 6 21 57 1 0 21 58 1 0 22 59 1 0 23 60 1 1 24 61 1 0 25 62 1 6 26 63 1 0 27 64 1 6 28 65 1 0 31 66 1 0 31 67 1 0 31 68 1 0 32 69 1 0 M END 3D SDF for NP0138556 (Tortoside A)Mrv1652306292219352D 41 45 0 0 1 0 999 V2000 1.6088 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 3.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 3.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0542 0.1576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8388 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -0.9224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0542 -0.6674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2695 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1556 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -3.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 -3.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 -4.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 -4.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9205 -5.0170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7274 -5.1885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2795 -4.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0245 -3.7908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2175 -3.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5766 -3.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 -3.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -4.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 -5.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -5.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 -2.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -2.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 5 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 1 0 0 0 18 19 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 1 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 20 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 6 0 0 0 35 36 1 0 0 0 0 32 37 1 1 0 0 0 31 38 1 6 0 0 0 30 39 1 1 0 0 0 22 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > <DATABASE_ID> NP0138556 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(=CC(OC)=C1O)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1 > <INCHI_IDENTIFIER> InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26-,28-/m0/s1 > <INCHI_KEY> WEKCEGQSIIQPAQ-XFKFGYJUSA-N > <FORMULA> C28H36O13 > <MOLECULAR_WEIGHT> 580.583 > <EXACT_MASS> 580.215591219 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 58.92186468129612 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5S,6R)-2-{4-[(1R,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> 0.98 > <JCHEM_LOGP> -0.3056510773333333 > <ALOGPS_LOGS> -3.10 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.200381847625739 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.302448560783015 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810923662076965 > <JCHEM_POLAR_SURFACE_AREA> 174.99 > <JCHEM_REFRACTIVITY> 140.171 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.63e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5S,6R)-2-{4-[(1R,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0138556 (Tortoside A)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 3.003 7.453 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 3.479 5.988 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 2.449 4.844 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.924 3.379 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.894 2.235 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.388 2.555 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.088 4.019 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.942 5.164 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 0.466 6.629 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -1.595 4.340 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.625 3.195 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.370 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.834 0.294 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.299 0.770 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 6.204 -0.476 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 5.299 -1.722 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 3.834 -1.246 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.370 -1.722 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 1.465 -0.476 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 5.775 -3.186 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.281 -3.507 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.757 -4.971 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.727 -6.116 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.220 -5.795 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.744 -4.331 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 4.190 -6.940 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 2.684 -6.620 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 7.203 -7.580 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 8.709 -7.900 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.185 -9.365 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 10.691 -9.685 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.722 -8.541 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.246 -7.076 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 9.739 -6.756 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 12.276 -5.932 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 13.783 -6.252 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 13.228 -8.861 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 11.167 -11.150 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 8.154 -10.510 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 9.264 -5.291 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 10.294 -4.147 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 8 CONECT 4 3 5 CONECT 5 4 6 12 CONECT 6 5 7 CONECT 7 6 8 10 CONECT 8 7 3 9 CONECT 9 8 CONECT 10 7 11 CONECT 11 10 CONECT 12 5 13 19 CONECT 13 12 14 17 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 20 CONECT 17 16 13 18 CONECT 18 17 19 CONECT 19 18 12 CONECT 20 16 21 25 CONECT 21 20 22 CONECT 22 21 23 40 CONECT 23 22 24 28 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 27 CONECT 27 26 CONECT 28 23 29 CONECT 29 28 30 34 CONECT 30 29 31 39 CONECT 31 30 32 38 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 29 CONECT 35 33 36 CONECT 36 35 CONECT 37 32 CONECT 38 31 CONECT 39 30 CONECT 40 22 41 CONECT 41 40 MASTER 0 0 0 0 0 0 0 0 41 0 90 0 END SMILES for NP0138556 (Tortoside A)COC1=CC(=CC(OC)=C1O)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1 INCHI for NP0138556 (Tortoside A)InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26-,28-/m0/s1 3D Structure for NP0138556 (Tortoside A) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C28H36O13 | |||||||||||||||
Average Mass | 580.5830 Da | |||||||||||||||
Monoisotopic Mass | 580.21559 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | 190655-16-4 | |||||||||||||||
SMILES | COC1=CC(=CC(OC)=C1O)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26-,28-/m0/s1 | |||||||||||||||
InChI Key | WEKCEGQSIIQPAQ-XFKFGYJUSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
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General References | Not Available |