Showing NP-Card for Camelliin A (NP0085608)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 06:07:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 06:07:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0085608 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Camelliin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Camelliin A is found in Camellia japonica and Camellia sasanqua . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0085608 (Camelliin A)Mrv1652304292208072D 111121 0 0 0 0 999 V2000 -0.5126 -3.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 -3.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -4.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -5.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 -4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -4.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 -5.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 -6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 -6.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 -6.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -7.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 -6.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -4.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -2.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 -2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 -1.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 -3.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -4.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -4.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -2.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -2.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -2.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -2.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 -1.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 0.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 0.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 0.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -2.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 -3.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 -4.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 -4.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -5.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 -6.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -4.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -4.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -4.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1122 -5.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -5.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -6.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -7.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -7.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -8.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -8.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -9.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 -8.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 -8.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -7.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -6.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 -6.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 -5.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6455 -6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3879 -5.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5858 -6.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2686 -7.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 -8.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -5.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -3.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -2.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -1.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 0.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0353 0.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0816 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 -0.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 -1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 -1.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -1.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 0.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -4.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 -1.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 -1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 -2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -3.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -2.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -2.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -1.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -4.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 -4.0818 0.0000 O 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 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1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 40 93 1 0 0 0 0 93 94 1 0 0 0 0 29 95 2 0 0 0 0 27 96 1 0 0 0 0 96 97 2 0 0 0 0 26 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102104 2 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 106108 2 0 0 0 0 100108 1 0 0 0 0 99109 2 0 0 0 0 23110 2 0 0 0 0 5111 2 0 0 0 0 M END 3D MOL for NP0085608 (Camelliin A)RDKit 3D 159169 0 0 0 0 0 0 0 0999 V2000 -5.6455 4.3121 -1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8741 3.6977 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 2.2090 -1.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1612 1.5821 -0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 0.7708 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 0.5137 -1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 0.1821 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 0.4624 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -0.2480 2.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 0.0056 4.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -1.2427 2.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -1.9627 3.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 -1.4892 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 -2.4784 1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 -0.7606 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -0.9768 -1.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 -0.9508 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 0.1524 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 0.1447 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -1.0948 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 -2.1954 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -3.5827 -0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -2.1650 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 -3.3708 -0.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -1.2847 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -0.5895 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 -1.2148 2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 -2.5141 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1976 -3.0893 3.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -3.1820 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5387 -4.4500 0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 -2.5487 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 -3.2078 -1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9921 0.8633 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4219 1.2123 2.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 1.8513 0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5909 1.9206 -0.1479 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9784 1.7608 0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9415 1.8228 -0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0115 2.5292 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 3.6073 -1.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4156 2.2744 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2933 3.2982 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7154 3.1070 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5272 4.1475 -1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2509 1.9861 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6113 1.7743 -0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 1.0711 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9106 -0.1376 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9929 1.1074 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2769 -0.0653 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2839 -0.1284 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7543 -1.3961 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1240 -2.5647 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5412 -3.7792 1.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0942 -2.4886 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5737 -3.5682 -0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6359 -1.2657 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6408 -1.2096 -1.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 0.9005 2.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6574 0.4945 3.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5214 2.2151 2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3260 2.7802 1.5068 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7640 4.0740 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9635 4.8074 0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 1.0543 -1.4101 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4742 1.6101 -2.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 1.1672 -2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 1.9022 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 1.4596 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 2.3697 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 1.7968 -1.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5816 0.4153 -1.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 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-12.6660 -0.7321 -2.3737 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2612 -0.2620 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6359 -1.5515 -0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4095 0.4950 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1008 -0.1689 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3449 -1.5477 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5061 -2.2015 2.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7510 -3.5538 3.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4282 -1.5165 4.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6055 -2.1490 5.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1702 -0.1692 4.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9977 0.5106 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4240 1.8630 3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0798 2.6844 3.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1228 2.1472 2.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0796 1.1824 2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1784 1.4241 1.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5488 2.6589 1.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 4.1602 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6909 1.8827 -2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 1.2536 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 0.7027 4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 -1.8186 4.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -2.9486 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 1.1211 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -3.8196 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 -3.3170 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1871 -0.7396 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4954 -4.0540 2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 -5.0161 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -4.1160 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 2.9820 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 0.7941 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9862 4.1991 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5451 4.0041 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3664 2.3345 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8778 -0.2428 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9915 -1.5357 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8092 -4.6016 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1772 -4.4693 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9705 -2.0413 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5163 2.9987 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8190 4.4291 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8703 0.0408 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 1.0420 -3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 0.1923 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 1.7822 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 2.4574 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 -2.2571 -2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8865 -5.1861 -3.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5793 -3.6268 -5.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8951 -0.4184 -5.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7317 0.4632 -4.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8213 0.7922 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4763 3.1454 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7143 2.7396 -3.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9315 -1.6214 -2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2067 -2.1788 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2879 -2.2241 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8238 -4.2062 2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5565 -1.6399 6.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1485 0.3774 5.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4843 1.3606 3.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4616 0.1261 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 0.5664 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 3.3565 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 111110 1 0 110109 1 0 109108 1 0 108106 1 0 106107 2 0 106105 1 0 105 98 2 0 98 99 1 0 99100 2 0 100101 1 0 100102 1 0 102103 1 0 102104 2 0 98 97 1 0 97 89 2 0 89 90 1 0 90 91 2 0 91 92 1 0 91 93 1 0 93 94 1 0 93 95 2 0 95 96 1 0 89 87 1 0 87 88 2 0 87 86 1 0 86 85 1 0 85 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 2 0 77 78 1 0 78 79 1 0 78 80 2 0 80 81 1 0 80 82 1 0 82 83 1 0 82 84 2 0 72 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 20 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 26 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 50 2 0 50 48 1 0 48 49 1 0 48 46 2 0 46 47 1 0 46 44 1 0 44 45 1 0 44 43 2 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 2 0 58 59 1 0 52 60 1 0 60 61 2 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 2 0 3 2 1 0 2 1 2 0 85110 1 0 84 76 1 0 15 7 1 0 23 17 1 0 32 25 1 0 63 38 1 0 104105 1 0 95 97 1 0 70 19 1 0 43 42 1 0 58 51 1 0 111159 1 0 110158 1 6 109156 1 0 109157 1 0 99152 1 0 101153 1 0 103154 1 0 104155 1 0 90148 1 0 92149 1 0 94150 1 0 96151 1 0 85147 1 6 72141 1 6 77142 1 0 79143 1 0 81144 1 0 83145 1 0 84146 1 0 3113 1 6 8114 1 0 10115 1 0 12116 1 0 14117 1 0 18118 1 0 22119 1 0 24120 1 0 27121 1 0 29122 1 0 31123 1 0 33124 1 0 37125 1 6 66137 1 1 67138 1 0 68139 1 0 68140 1 0 38126 1 1 49130 1 0 47129 1 0 45128 1 0 43127 1 0 53131 1 0 55132 1 0 57133 1 0 59134 1 0 63135 1 1 64136 1 0 2112 1 0 M END 3D SDF for NP0085608 (Camelliin A)Mrv1652304292208072D 111121 0 0 0 0 999 V2000 -0.5126 -3.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 -3.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -4.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -5.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 -4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -5.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 -4.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 -5.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 -6.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6686 -6.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2398 -6.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -7.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 -6.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -4.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 -3.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -2.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 -2.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 -1.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -3.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 -3.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -4.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -4.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 -3.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -2.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -2.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -2.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -2.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 -2.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 -1.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 -1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 0.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 0.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 0.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 0.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6306 -2.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 -3.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 -4.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 -4.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -5.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 -6.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -4.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -4.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 -4.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1122 -5.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -5.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -6.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -7.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 -7.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -8.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -8.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -9.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 -8.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 -8.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -7.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -6.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 -6.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 -5.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6455 -6.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3879 -5.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5858 -6.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2686 -7.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 -8.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5375 -5.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6746 -3.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -2.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -1.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 0.7282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0353 0.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0816 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 -0.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6925 -1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 -1.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -1.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 0.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 0.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -3.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -4.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 -1.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 -1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -2.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 -2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -3.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -2.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -2.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 -1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -1.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 -0.3598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -4.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 -4.0818 0.0000 O 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 15 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 30 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 49 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 64 65 1 0 0 0 0 58 66 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 51 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 67 74 1 0 0 0 0 74 75 1 0 0 0 0 57 76 2 0 0 0 0 48 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 2 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 2 0 0 0 0 79 87 1 0 0 0 0 78 88 2 0 0 0 0 43 89 2 0 0 0 0 42 90 2 0 0 0 0 80 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 40 93 1 0 0 0 0 93 94 1 0 0 0 0 29 95 2 0 0 0 0 27 96 1 0 0 0 0 96 97 2 0 0 0 0 26 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 102104 2 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 106107 1 0 0 0 0 106108 2 0 0 0 0 100108 1 0 0 0 0 99109 2 0 0 0 0 23110 2 0 0 0 0 5111 2 0 0 0 0 M END > <DATABASE_ID> NP0085608 > <DATABASE_NAME> NP-MRD > <SMILES> OC1COC(=O)C2=C(C=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)COC2=O)C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C=O)C=O > <INCHI_IDENTIFIER> InChI=1S/C68H48O43/c69-11-36(59(110-61(95)15-1-26(73)43(82)27(74)2-15)57-33(80)13-103-62(96)17-4-25(72)24(71)3-16(17)38-18(65(99)108-57)5-28(75)44(83)50(38)89)107-68(102)23-9-32(79)48(87)55(94)56(23)105-35-10-22-42(54(93)49(35)88)41-20(7-30(77)47(86)53(41)92)66(100)109-58(34(81)14-104-63(22)97)60-37(12-70)106-64(98)19-6-29(76)45(84)51(90)39(19)40-21(67(101)111-60)8-31(78)46(85)52(40)91/h1-12,33-34,36-37,57-60,71-94H,13-14H2 > <INCHI_KEY> RIBQRCLILKXOGT-UHFFFAOYSA-N > <FORMULA> C68H48O43 > <MOLECULAR_WEIGHT> 1553.089 > <EXACT_MASS> 1552.156930206 > <JCHEM_ACCEPTOR_COUNT> 34 > <JCHEM_ATOM_COUNT> 159 > <JCHEM_AVERAGE_POLARIZABILITY> 136.59667226436582 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 24 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-{3,4,5,11,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(12-{11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(14),2(7),3,5,15,17-hexaen-10-yl}-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 3.79 > <JCHEM_LOGP> 3.4962205916666655 > <ALOGPS_LOGS> -3.05 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 7.301318623626557 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.778802773708995 > <JCHEM_PKA_STRONGEST_BASIC> -5.910969331729064 > <JCHEM_POLAR_SURFACE_AREA> 739.2900000000005 > <JCHEM_REFRACTIVITY> 354.26439999999985 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.40e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-{3,4,5,11,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(12-{11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(14),2(7),3,5,15,17-hexaen-10-yl}-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0085608 (Camelliin A)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 -0.957 -7.381 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -0.163 -6.972 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.880 -8.105 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 0.124 -9.447 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.386 -9.143 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.872 -9.937 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.214 -9.182 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.539 -9.966 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.523 -11.506 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.848 -12.290 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.181 -12.262 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -4.164 -13.801 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.856 -11.477 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.230 -7.642 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.475 -6.300 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.196 -5.183 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.799 -4.991 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.583 -3.666 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -6.554 -6.333 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -8.094 -6.349 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.770 -7.658 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.526 -9.000 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.823 -6.378 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.971 -4.344 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.254 -5.289 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.054 -4.476 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.412 -5.203 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 3.720 -4.390 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 3.670 -2.851 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.312 -2.124 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.379 -3.127 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.979 -2.400 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.287 -3.213 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.029 -0.861 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.762 0.055 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 0.904 0.141 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 0.854 1.680 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 2.262 -0.585 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 3.570 0.228 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 4.928 -0.499 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.353 -2.227 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 6.336 -2.764 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 7.875 -2.714 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 5.609 -4.122 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 6.422 -5.430 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.107 -5.449 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 8.644 -4.005 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 9.285 -6.442 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 9.173 -7.978 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 10.448 -8.842 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 9.711 -10.567 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 9.140 -11.675 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 7.787 -8.649 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 6.513 -7.785 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 5.127 -8.457 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 7.676 -10.185 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 8.951 -11.050 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.839 -12.586 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 7.454 -13.257 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.342 -14.793 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 5.957 -15.465 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 8.617 -15.658 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 8.506 -17.194 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 10.003 -14.986 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 11.277 -15.850 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 10.114 -13.450 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 11.500 -12.778 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 11.611 -11.242 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 12.997 -10.571 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 14.272 -11.435 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 15.657 -10.763 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 14.160 -12.971 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 15.435 -13.835 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 12.774 -13.643 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 12.663 -15.179 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 10.337 -10.378 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 10.593 -5.629 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 10.224 -4.134 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 10.953 -2.615 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 10.141 -1.307 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 10.867 0.051 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 10.054 1.359 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 12.406 0.101 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 13.133 1.459 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 13.219 -1.207 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 14.758 -1.157 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 12.493 -2.565 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 8.816 -3.510 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 9.349 -2.268 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 7.644 -1.951 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 7.594 -0.412 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 8.902 0.401 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 6.236 0.314 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 6.186 1.853 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 4.978 -2.038 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 2.462 -6.742 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 3.820 -7.468 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 1.004 -2.937 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -0.354 -2.211 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.662 -3.024 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -1.612 -4.563 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.920 -5.376 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -2.870 -6.915 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -4.278 -4.649 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 -5.586 -5.462 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 -4.328 -3.110 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -5.686 -2.384 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -3.020 -2.297 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 -0.404 -0.672 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -2.907 -8.398 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -1.610 -7.619 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 25 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 111 CONECT 6 5 7 13 CONECT 7 6 8 14 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 6 CONECT 14 7 15 21 CONECT 15 14 16 23 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 CONECT 21 19 14 22 CONECT 22 21 CONECT 23 15 24 110 CONECT 24 23 25 CONECT 25 24 2 26 CONECT 26 25 27 98 CONECT 27 26 28 96 CONECT 28 27 29 CONECT 29 28 30 95 CONECT 30 29 31 38 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 30 39 CONECT 39 38 40 CONECT 40 39 41 93 CONECT 41 40 42 CONECT 42 41 43 90 CONECT 43 42 44 89 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 77 CONECT 49 48 50 53 CONECT 50 49 51 CONECT 51 50 52 68 CONECT 52 51 CONECT 53 49 54 56 CONECT 54 53 55 CONECT 55 54 CONECT 56 53 57 CONECT 57 56 58 76 CONECT 58 57 59 66 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 58 64 67 CONECT 67 66 68 74 CONECT 68 67 51 69 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 67 75 CONECT 75 74 CONECT 76 57 CONECT 77 48 78 CONECT 78 77 79 88 CONECT 79 78 80 87 CONECT 80 79 81 90 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 85 CONECT 84 83 CONECT 85 83 86 87 CONECT 86 85 CONECT 87 85 79 CONECT 88 78 CONECT 89 43 CONECT 90 42 80 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 40 94 CONECT 94 93 CONECT 95 29 CONECT 96 27 97 CONECT 97 96 CONECT 98 26 99 CONECT 99 98 100 109 CONECT 100 99 101 108 CONECT 101 100 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 106 CONECT 105 104 CONECT 106 104 107 108 CONECT 107 106 CONECT 108 106 100 CONECT 109 99 CONECT 110 23 CONECT 111 5 MASTER 0 0 0 0 0 0 0 0 111 0 242 0 END SMILES for NP0085608 (Camelliin A)OC1COC(=O)C2=C(C=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)COC2=O)C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C=O)C=O INCHI for NP0085608 (Camelliin A)InChI=1S/C68H48O43/c69-11-36(59(110-61(95)15-1-26(73)43(82)27(74)2-15)57-33(80)13-103-62(96)17-4-25(72)24(71)3-16(17)38-18(65(99)108-57)5-28(75)44(83)50(38)89)107-68(102)23-9-32(79)48(87)55(94)56(23)105-35-10-22-42(54(93)49(35)88)41-20(7-30(77)47(86)53(41)92)66(100)109-58(34(81)14-104-63(22)97)60-37(12-70)106-64(98)19-6-29(76)45(84)51(90)39(19)40-21(67(101)111-60)8-31(78)46(85)52(40)91/h1-12,33-34,36-37,57-60,71-94H,13-14H2 3D Structure for NP0085608 (Camelliin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C68H48O43 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1553.0890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1552.15693 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-{3,4,5,11,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(12-{11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(14),2(7),3,5,15,17-hexaen-10-yl}-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-{3,4,5,11,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl}-3-oxo-1-(3,4,5-trihydroxybenzoyloxy)propan-2-yl 2-[(12-{11-formyl-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(14),2(7),3,5,15,17-hexaen-10-yl}-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-5-yl)oxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1COC(=O)C2=C(C=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC(C(O)COC2=O)C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC1C=O)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C68H48O43/c69-11-36(59(110-61(95)15-1-26(73)43(82)27(74)2-15)57-33(80)13-103-62(96)17-4-25(72)24(71)3-16(17)38-18(65(99)108-57)5-28(75)44(83)50(38)89)107-68(102)23-9-32(79)48(87)55(94)56(23)105-35-10-22-42(54(93)49(35)88)41-20(7-30(77)47(86)53(41)92)66(100)109-58(34(81)14-104-63(22)97)60-37(12-70)106-64(98)19-6-29(76)45(84)51(90)39(19)40-21(67(101)111-60)8-31(78)46(85)52(40)91/h1-12,33-34,36-37,57-60,71-94H,13-14H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RIBQRCLILKXOGT-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | Not Available |