Showing NP-Card for Hirtellin A (NP0074257)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 19:24:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 19:24:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0074257 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Hirtellin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (10S,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-[5-({[(10R,11R,12S,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hirtellin A is found in Reaumuria hirtella and Tamarix nilotica. Based on a literature review very few articles have been published on (10S,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-[5-({[(10R,11R,12S,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0074257 (Hirtellin A)Mrv1652304282221242D 134147 0 0 1 0 999 V2000 13.6840 12.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5665 12.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8006 11.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1522 12.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2696 13.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0355 13.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1529 14.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6211 13.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3309 12.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5976 11.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9036 12.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9428 13.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6761 13.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3701 13.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4953 14.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7154 14.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2488 13.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1851 11.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3834 11.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2244 10.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7029 9.7857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4688 9.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2789 9.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8760 10.2045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0705 11.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8945 11.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5862 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9377 8.1525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1718 8.4591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0544 9.2757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2885 9.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6400 9.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7574 8.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8741 9.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2256 8.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 9.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 9.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9908 10.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7567 10.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 11.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 10.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 8.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5233 7.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6407 7.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4066 6.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9922 6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2263 6.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5778 6.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6953 5.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4612 5.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1096 5.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8756 5.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9930 4.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3445 4.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4619 3.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2278 3.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8763 3.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7589 4.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4074 4.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6422 3.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8134 2.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 3.1528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9308 2.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2823 1.5196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5164 1.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 1.3162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9853 0.4996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7512 0.1930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3997 0.7030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1656 0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8141 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6967 1.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5800 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2285 1.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9944 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1118 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4633 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6974 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5807 -1.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8777 -0.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6429 1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8686 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6345 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2830 -0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7519 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5178 -2.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6353 -2.8701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9868 -3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 -3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1034 -2.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 -3.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -4.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4012 -3.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6426 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 -0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 -1.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 2.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 2.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 2.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -2.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 -1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 -0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 4.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 5.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 6.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0551 7.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8210 7.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9384 6.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4695 7.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3521 8.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0006 8.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7665 8.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8839 7.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2354 7.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6498 7.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4150 9.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8832 9.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4499 13.2157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 22 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 36 42 1 0 0 0 0 29 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 53 58 1 0 0 0 0 58 59 1 0 0 0 0 57 60 1 0 0 0 0 55 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 64 63 1 1 0 0 0 64 65 1 0 0 0 0 66 65 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 64 69 1 0 0 0 0 69 70 1 1 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 73 78 1 0 0 0 0 77 79 1 0 0 0 0 76 80 1 0 0 0 0 75 81 1 0 0 0 0 68 82 1 6 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 85 90 1 0 0 0 0 89 91 1 0 0 0 0 88 92 1 0 0 0 0 87 93 1 0 0 0 0 67 94 1 6 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 95 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 103104 1 0 0 0 0 66104 1 0 0 0 0 100105 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 99108 1 0 0 0 0 108109 1 0 0 0 0 107110 1 0 0 0 0 106111 1 0 0 0 0 98112 1 0 0 0 0 112113 2 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 97115 1 0 0 0 0 114116 1 0 0 0 0 113117 1 0 0 0 0 112118 1 0 0 0 0 50119 1 0 0 0 0 49120 1 0 0 0 0 48121 1 0 0 0 0 28122 1 1 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 125126 2 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 125130 1 0 0 0 0 129131 1 0 0 0 0 128132 1 0 0 0 0 127133 1 0 0 0 0 1134 1 0 0 0 0 M END 3D MOL for NP0074257 (Hirtellin A)RDKit 3D 192205 0 0 0 0 0 0 0 0999 V2000 -6.6815 -0.0671 -1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9450 0.0712 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -0.8596 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 -1.9053 -1.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7247 -2.8792 -1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3802 -3.7387 -2.1263 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4018 -4.4522 -2.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8072 -5.7245 -2.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5380 -6.1429 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7834 -6.4259 -1.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0799 -6.3177 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6758 -5.4273 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3542 -5.3670 2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9541 -4.4818 3.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 -6.2231 2.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 -6.1779 4.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8027 -7.1068 1.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8124 -7.9770 2.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1294 -7.1807 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -8.3089 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7175 -8.2300 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1305 -9.4420 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 -10.6522 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 -11.7992 -1.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0276 -10.6800 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 -11.9345 0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6378 -9.5481 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 -9.7665 1.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 -7.0902 -2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 -7.3948 -3.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 -5.8535 -1.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3723 -4.6775 -1.4625 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0522 -3.9080 -1.3949 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2735 -3.9588 -2.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -4.4813 -2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -4.9051 -1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 -4.5615 -3.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 -5.0795 -3.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -5.1980 -4.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -5.7228 -4.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 -4.7810 -5.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -4.9104 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0 0 0 0 0 0 -6.8236 3.1142 2.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2327 4.0558 3.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5224 2.8383 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 3.5201 2.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 4.6476 1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 4.5878 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 3.5005 1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 2.5627 2.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 3.5016 1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 2.6632 1.1494 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8087 1.8860 -0.1045 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9532 1.0399 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -0.2873 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 -0.8443 -0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -1.0561 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -2.4023 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -3.1705 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -4.5162 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5464 -2.6049 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6935 -3.3771 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 -1.2590 0.3978 C 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6.1810 -1.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 1.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 2.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 2.1721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -0.6236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 0.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 2.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -2.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 -1.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9274 -0.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 4.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 5.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 6.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0551 7.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8210 7.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9384 6.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4695 7.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3521 8.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0006 8.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7665 8.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8839 7.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2354 7.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6498 7.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4150 9.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8832 9.6824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4499 13.2157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 1 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 12 17 1 0 0 0 0 10 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 25 1 0 0 0 0 25 26 2 0 0 0 0 22 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 21 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 38 40 1 0 0 0 0 37 41 1 0 0 0 0 36 42 1 0 0 0 0 29 43 1 6 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 46 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 53 58 1 0 0 0 0 58 59 1 0 0 0 0 57 60 1 0 0 0 0 55 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 64 63 1 1 0 0 0 64 65 1 0 0 0 0 66 65 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 64 69 1 0 0 0 0 69 70 1 1 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 73 78 1 0 0 0 0 77 79 1 0 0 0 0 76 80 1 0 0 0 0 75 81 1 0 0 0 0 68 82 1 6 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 2 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 85 90 1 0 0 0 0 89 91 1 0 0 0 0 88 92 1 0 0 0 0 87 93 1 0 0 0 0 67 94 1 6 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 95 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 103104 1 0 0 0 0 66104 1 0 0 0 0 100105 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 99108 1 0 0 0 0 108109 1 0 0 0 0 107110 1 0 0 0 0 106111 1 0 0 0 0 98112 1 0 0 0 0 112113 2 0 0 0 0 113114 1 0 0 0 0 114115 2 0 0 0 0 97115 1 0 0 0 0 114116 1 0 0 0 0 113117 1 0 0 0 0 112118 1 0 0 0 0 50119 1 0 0 0 0 49120 1 0 0 0 0 48121 1 0 0 0 0 28122 1 1 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 125126 2 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 125130 1 0 0 0 0 129131 1 0 0 0 0 128132 1 0 0 0 0 127133 1 0 0 0 0 1134 1 0 0 0 0 M END > <DATABASE_ID> NP0074257 > <DATABASE_NAME> NP-MRD > <SMILES> OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)134-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)133-74(115)21-7-34(89)52(100)35(90)8-21)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66+,67-,68+,69+,70-,81+,82+/m1/s1 > <INCHI_KEY> SIJLXAXQJVALLA-KGNDUGFDSA-N > <FORMULA> C82H58O52 > <MOLECULAR_WEIGHT> 1875.314 > <EXACT_MASS> 1874.189412108 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_ATOM_COUNT> 192 > <JCHEM_AVERAGE_POLARIZABILITY> 167.0026866023606 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 29 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (10S,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 2-[5-({[(10R,11R,12S,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 4.29 > <JCHEM_LOGP> 8.359526181333333 > <ALOGPS_LOGS> -3.08 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 14 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 7.3017696163603185 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.904263917534952 > <JCHEM_PKA_STRONGEST_BASIC> -5.9109467742187265 > <JCHEM_POLAR_SURFACE_AREA> 877.3600000000006 > <JCHEM_REFRACTIVITY> 425.85209999999955 > <JCHEM_ROTATABLE_BOND_COUNT> 20 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.57e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (10S,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 2-[5-({[(10R,11R,12S,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0074257 (Hirtellin A)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 25.543 24.097 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 25.324 22.573 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 23.895 22.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.684 22.952 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.903 24.477 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 24.333 25.049 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 24.552 26.573 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 21.693 25.429 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 21.151 23.099 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 19.782 22.393 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 18.487 23.226 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 18.560 24.764 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 19.929 25.470 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 21.224 24.637 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 21.458 26.159 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 20.002 27.008 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 17.264 25.596 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 19.012 21.059 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 17.516 21.422 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 19.085 19.521 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 19.979 18.267 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 21.408 17.694 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 22.921 17.986 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 24.035 19.048 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 24.398 20.545 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 25.936 20.618 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 21.628 16.170 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 20.417 15.218 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.987 15.790 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.768 17.315 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 17.339 17.887 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 16.128 16.935 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 16.347 15.411 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 14.698 17.507 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 13.488 16.555 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.058 17.128 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.839 18.652 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.049 19.604 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.479 19.032 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 12.830 21.128 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 10.409 19.224 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 10.848 16.176 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 17.777 14.838 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 17.996 13.314 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 19.426 12.742 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 16.786 12.362 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 15.356 12.934 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 14.145 11.982 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.364 10.458 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 15.794 9.886 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 17.005 10.838 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 18.434 10.265 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 18.654 8.741 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.443 7.789 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.662 6.265 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 19.092 5.692 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 20.302 6.644 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 20.083 8.169 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 21.294 9.121 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 21.732 6.072 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 16.452 5.313 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 15.022 5.885 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 16.671 3.788 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 15.460 2.837 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 14.031 3.409 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 12.820 2.457 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 13.039 0.933 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 14.469 0.360 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 15.679 1.312 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 17.109 0.740 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 18.320 1.692 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 18.101 3.216 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 19.749 1.119 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 20.960 2.071 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 22.390 1.499 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 22.609 -0.025 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 21.398 -0.977 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 19.969 -0.405 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 21.617 -2.502 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 24.038 -0.598 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 23.600 2.451 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 14.688 -1.164 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 16.118 -1.736 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 17.328 -0.784 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 16.337 -3.261 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 17.767 -3.833 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 17.986 -5.357 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 16.775 -6.309 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 15.346 -5.737 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 15.126 -4.213 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 14.135 -6.689 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 16.994 -7.834 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 19.415 -5.930 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 12.400 -0.468 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 11.104 -1.301 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 11.538 -2.778 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 9.564 -1.301 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 8.268 -0.468 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 7.629 0.933 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 7.848 2.457 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 8.856 3.621 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 8.024 4.916 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 10.334 4.055 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 11.812 3.621 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 6.637 3.409 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 5.208 2.837 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 4.989 1.312 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 6.199 0.360 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 5.980 -1.164 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 3.559 0.740 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 3.997 3.788 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 6.900 -1.174 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 6.826 -2.712 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 8.122 -3.545 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 9.491 -2.839 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 8.049 -5.083 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 5.458 -3.418 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 5.465 -1.733 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 16.013 8.361 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 13.154 9.506 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 12.716 12.555 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 20.636 13.694 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 22.066 13.121 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 22.285 11.597 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 23.276 14.073 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 23.057 15.598 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 24.268 16.550 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 25.697 15.977 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 25.917 14.453 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 24.706 13.501 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 27.346 13.880 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 26.908 16.929 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 24.049 18.074 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 26.973 24.669 0.000 0.00 0.00 O+0 CONECT 1 2 6 134 CONECT 2 1 3 CONECT 3 2 4 25 CONECT 4 3 5 9 CONECT 5 4 6 8 CONECT 6 5 1 7 CONECT 7 6 CONECT 8 5 CONECT 9 4 10 14 CONECT 10 9 11 18 CONECT 11 10 12 CONECT 12 11 13 17 CONECT 13 12 14 16 CONECT 14 13 9 15 CONECT 15 14 CONECT 16 13 CONECT 17 12 CONECT 18 10 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 30 CONECT 22 21 23 27 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 3 26 CONECT 26 25 CONECT 27 22 28 CONECT 28 27 29 122 CONECT 29 28 30 43 CONECT 30 29 21 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 39 CONECT 35 34 36 CONECT 36 35 37 42 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 34 CONECT 40 38 CONECT 41 37 CONECT 42 36 CONECT 43 29 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 CONECT 47 46 48 CONECT 48 47 49 121 CONECT 49 48 50 120 CONECT 50 49 51 119 CONECT 51 50 46 52 CONECT 52 51 53 CONECT 53 52 54 58 CONECT 54 53 55 CONECT 55 54 56 61 CONECT 56 55 57 CONECT 57 56 58 60 CONECT 58 57 53 59 CONECT 59 58 CONECT 60 57 CONECT 61 55 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 69 CONECT 65 64 66 CONECT 66 65 67 104 CONECT 67 66 68 94 CONECT 68 67 69 82 CONECT 69 68 64 70 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 78 CONECT 74 73 75 CONECT 75 74 76 81 CONECT 76 75 77 80 CONECT 77 76 78 79 CONECT 78 77 73 CONECT 79 77 CONECT 80 76 CONECT 81 75 CONECT 82 68 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 90 CONECT 86 85 87 CONECT 87 86 88 93 CONECT 88 87 89 92 CONECT 89 88 90 91 CONECT 90 89 85 CONECT 91 89 CONECT 92 88 CONECT 93 87 CONECT 94 67 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 115 CONECT 98 97 99 112 CONECT 99 98 100 108 CONECT 100 99 101 105 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 CONECT 104 103 66 CONECT 105 100 106 CONECT 106 105 107 111 CONECT 107 106 108 110 CONECT 108 107 99 109 CONECT 109 108 CONECT 110 107 CONECT 111 106 CONECT 112 98 113 118 CONECT 113 112 114 117 CONECT 114 113 115 116 CONECT 115 114 97 CONECT 116 114 CONECT 117 113 CONECT 118 112 CONECT 119 50 CONECT 120 49 CONECT 121 48 CONECT 122 28 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 126 130 CONECT 126 125 127 CONECT 127 126 128 133 CONECT 128 127 129 132 CONECT 129 128 130 131 CONECT 130 129 125 CONECT 131 129 CONECT 132 128 CONECT 133 127 CONECT 134 1 MASTER 0 0 0 0 0 0 0 0 134 0 294 0 END SMILES for NP0074257 (Hirtellin A)OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for NP0074257 (Hirtellin A)InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)134-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)133-74(115)21-7-34(89)52(100)35(90)8-21)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66+,67-,68+,69+,70-,81+,82+/m1/s1 3D Structure for NP0074257 (Hirtellin A) | 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Synonyms |
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Chemical Formula | C82H58O52 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1875.3140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1874.18941 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (10S,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 2-[5-({[(10R,11R,12S,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (10S,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 2-[5-({[(10R,11R,12S,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)134-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)133-74(115)21-7-34(89)52(100)35(90)8-21)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/t43-,44-,65-,66+,67-,68+,69+,70-,81+,82+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SIJLXAXQJVALLA-KGNDUGFDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163007942 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |