Showing NP-Card for Melasquanin A (NP0073618)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 18:50:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 18:50:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0073618 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Melasquanin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Melasquanin A 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) 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. Melasquanin A is found in Melaleuca squarrosa Donn ex Sm. Based on a literature review very few articles have been published on Melasquanin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0073618 (Melasquanin A)Mrv1652304282220502D 133148 0 0 1 0 999 V2000 4.4872 2.7689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6877 1.8897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2672 1.1719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7475 0.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7281 0.4527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2322 1.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 2.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5206 1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2215 1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9639 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 1.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -1.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -1.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 -1.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -0.8287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 -0.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 -2.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 -2.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -3.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -3.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -3.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -2.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -3.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8420 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6742 0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 2.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5962 3.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8676 3.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 4.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 4.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 4.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 5.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 5.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 4.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8184 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 3.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7945 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 1.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6816 2.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3441 3.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1940 4.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 2.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 2.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 2.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 1.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.4382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8699 -0.2743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6181 0.0791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9573 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -0.4990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9618 -1.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2256 -1.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -0.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -2.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 -2.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -3.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -3.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -3.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -3.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -4.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -4.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 -2.6283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 -3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -2.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 -1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5355 -2.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2235 -2.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0457 -1.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -4.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 -4.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -4.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 -5.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 -5.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -3.9551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 0.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 1.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 2.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 2.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 3.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 2.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 3.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 3.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 4.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 4.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 3.5584 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 1 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 13 15 1 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 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 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 4 28 1 6 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 30 35 1 0 0 0 0 23 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 22 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 3 43 1 0 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 1 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 51 56 1 0 0 0 0 49 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 2 59 1 1 0 0 0 47 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 46 63 1 0 0 0 0 62 64 1 0 0 0 0 61 65 1 0 0 0 0 60 66 1 0 0 0 0 1 67 1 6 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 68 77 1 0 0 0 0 77 78 2 0 0 0 0 75 79 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 84 89 1 0 0 0 0 88 90 1 0 0 0 0 87 91 1 0 0 0 0 86 92 1 0 0 0 0 80 93 1 0 0 0 0 93 94 1 0 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 79103 1 6 0 0 0 100104 1 0 0 0 0 104105 2 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 99107 1 0 0 0 0 107108 1 0 0 0 0 106109 1 0 0 0 0 105110 1 0 0 0 0 98111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 97114 1 0 0 0 0 113115 1 0 0 0 0 112116 1 0 0 0 0 111117 1 0 0 0 0 74118 1 1 0 0 0 118119 1 0 0 0 0 71119 1 0 0 0 0 119120 2 0 0 0 0 73121 1 1 0 0 0 72122 2 0 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 70124 1 0 0 0 0 124125 1 0 0 0 0 123126 1 0 0 0 0 122127 1 0 0 0 0 69128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 67130 1 0 0 0 0 130131 1 0 0 0 0 129132 1 0 0 0 0 128133 1 0 0 0 0 M END 3D MOL for NP0073618 (Melasquanin A)RDKit 3D 187202 0 0 0 0 0 0 0 0999 V2000 -6.6593 1.0330 -2.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8916 1.2656 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 0.3367 -0.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6000 -0.7775 -0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5534 -1.9552 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6879 -2.4207 0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6795 -1.8103 2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8584 -1.4833 2.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5914 -1.4256 2.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 -0.0714 3.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 0.4698 4.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 1.7982 4.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -0.3104 4.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 0.1636 5.5944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 -1.6429 4.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -2.4286 4.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 -2.2025 3.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -3.6386 3.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 -4.2027 1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 -5.5689 1.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 -6.4088 2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 -7.7737 2.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -5.8377 4.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 -6.5682 5.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 -4.4757 4.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 -3.8859 5.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 -3.4520 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 -4.2037 -0.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -2.1497 0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 -0.9768 -0.0593 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1168 -0.7209 -1.1006 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1063 -1.8268 -1.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 -2.4132 -3.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7154 -2.6998 -3.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6113 -2.8576 -4.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -4.1115 -4.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 -4.5752 -5.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -5.8505 -6.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -3.8090 -6.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 -4.2766 -7.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 -2.5397 -5.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -1.8347 -6.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -2.0945 -4.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 -0.7663 -4.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 0.3708 -4.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 0.2604 -6.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 1.6182 -4.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 2.7838 -5.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 1.6901 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 2.9518 -2.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 0.5862 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 -0.7362 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -1.8411 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -3.1004 -1.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -1.4921 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 -0.3594 -0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0615 0.7462 -0.7558 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9908 2.0234 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 2.8203 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 2.3206 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 4.0886 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 4.8457 0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 4.6266 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 5.8979 1.4657 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 3.8991 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 2.5527 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 1.7120 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 0.5739 0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 1.8779 -0.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 2.1126 -0.4080 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8128 0.8386 -0.4986 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2923 -0.0064 -1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -1.1004 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -0.9113 -1.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -2.3939 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 -2.6331 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 -3.8104 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -4.0066 2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 -4.8161 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -5.9671 1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -4.6405 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 -5.6488 -0.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 -3.4226 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -3.4245 -2.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2950 -2.4893 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9794 -2.6654 -3.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7438 -3.7088 -4.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4821 -3.7931 -5.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -4.6065 -4.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 -5.6911 -5.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -4.5022 -3.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -5.4726 -3.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 -1.3554 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2253 -0.4130 -2.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3113 -1.4117 -0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 -1.0080 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 0.1989 0.7995 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7801 1.0841 1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 1.5179 2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 1.1059 3.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 2.4314 3.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 2.8511 4.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 3.6777 5.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 4.0932 6.9438 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8957 4.1266 5.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6304 4.9477 6.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2830 3.7138 3.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5050 4.1446 3.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4892 2.8873 3.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 3.1212 -1.3356 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5823 3.7831 -2.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 3.9054 -1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 3.6223 -2.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 4.3000 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 4.4765 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 4.8798 2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 5.0243 3.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 5.1337 2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 5.5480 3.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 4.9802 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5053 5.2346 2.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 4.5713 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0895 4.3306 -0.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2574 4.0538 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6626 2.4206 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8993 2.7476 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6740 3.8558 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8855 4.1485 2.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2141 4.6367 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9810 5.7297 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9808 4.3114 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5386 5.1073 -2.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2095 3.2116 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -0.6984 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5167 -1.5810 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3358 -2.7758 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3694 0.6287 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 2.4483 4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 1.1568 5.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 -2.1095 5.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -6.0723 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -8.2932 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9734 -7.5821 5.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 -4.4770 6.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 -0.1505 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 0.2279 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 -4.7987 -4.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -6.4033 -5.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -5.1805 -7.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -2.1739 -7.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 1.0380 -6.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 2.8035 -6.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 3.7722 -2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -0.2376 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.3133 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 2.7689 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 5.7668 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 6.5602 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 2.4624 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 1.2024 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 -1.9068 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -4.8594 2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 -6.7554 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 -6.5017 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7428 -1.9089 -4.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 -3.1243 -6.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 -5.7975 -6.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -5.5489 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5988 -1.8022 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -0.7721 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -0.0747 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 2.5240 5.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3764 3.7524 7.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5272 5.3452 5.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1415 4.7457 3.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8234 2.5964 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 2.8185 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 5.3082 4.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 5.7550 4.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4002 5.2619 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 5.2344 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 3.1602 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4982 2.1602 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4563 4.9828 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3780 6.2771 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3688 4.8520 -3.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0234 2.9585 -2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 124123 1 0 123110 1 0 110111 1 0 111112 1 0 112113 2 0 112114 1 0 114115 2 0 115116 1 0 116117 1 0 116118 2 0 118119 1 0 118120 1 0 120121 1 0 120122 2 0 115 65 1 0 65 63 2 0 63 64 1 0 63 61 1 0 61 62 1 0 61 59 2 0 59 60 1 0 59 58 1 0 58 57 1 0 57 56 1 0 56 55 1 0 55 53 1 0 53 54 2 0 53 52 1 0 52 44 2 0 44 45 1 0 45 46 1 0 45 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 2 0 44 43 1 0 43 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 2 0 41 42 1 0 35 33 1 0 33 34 2 0 33 32 1 0 32 31 1 0 31 30 1 0 30 29 1 0 29 27 1 0 27 28 2 0 27 19 1 0 19 18 1 0 18 25 2 0 25 26 1 0 25 23 1 0 23 24 1 0 23 21 2 0 21 22 1 0 21 20 1 0 18 17 1 0 17 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 9 7 1 0 7 8 2 0 7 6 1 0 6 5 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 2 0 2125 1 0 125126 2 0 126127 1 0 127128 1 0 127129 2 0 129130 1 0 129131 1 0 131132 1 0 131133 2 0 58 66 2 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 2 0 73 75 1 0 75 83 2 0 83 81 1 0 81 82 1 0 81 79 2 0 79 80 1 0 79 77 1 0 77 78 1 0 77 76 2 0 83 84 1 0 84 85 1 0 85 86 2 0 86 87 1 0 87 88 1 0 87 89 2 0 89 90 1 0 89 91 1 0 91 92 1 0 85 93 1 0 93 94 2 0 93 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 2 0 99101 1 0 101102 2 0 102103 1 0 103104 1 0 103105 2 0 105106 1 0 105107 1 0 107108 1 0 107109 2 0 122123 1 0 66 65 1 0 97 71 1 0 109101 1 0 70110 1 0 76 75 1 0 91 84 2 0 122114 1 0 51 57 1 0 41 43 1 0 4 30 1 0 133125 1 0 31 56 1 0 20 19 2 0 15 17 1 0 51 52 1 0 124182 1 0 123181 1 6 110177 1 6 117178 1 0 119179 1 0 121180 1 0 64158 1 0 62157 1 0 60156 1 0 57155 1 1 56154 1 1 46151 1 0 48152 1 0 50153 1 0 36147 1 0 38148 1 0 40149 1 0 42150 1 0 31146 1 6 30145 1 1 26144 1 0 24143 1 0 22142 1 0 20141 1 0 10137 1 0 12138 1 0 14139 1 0 16140 1 0 5135 1 0 5136 1 0 4134 1 6 126183 1 0 128184 1 0 130185 1 0 132186 1 0 133187 1 0 70159 1 1 71160 1 6 82164 1 0 80163 1 0 78162 1 0 76161 1 0 86165 1 0 88166 1 0 90167 1 0 92168 1 0 96169 1 0 96170 1 0 97171 1 1 102172 1 0 104173 1 0 106174 1 0 108175 1 0 109176 1 0 M END 3D SDF for NP0073618 (Melasquanin A)Mrv1652304282220502D 133148 0 0 1 0 999 V2000 4.4872 2.7689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6877 1.8897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2672 1.1719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7475 0.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7281 0.4527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2322 1.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 2.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7933 1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5206 1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2215 1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9639 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 1.4043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 0.5495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -1.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -1.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 -1.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -0.8287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 -0.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -1.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -2.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 -2.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 -2.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -3.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -3.9308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -3.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4992 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 -1.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -2.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -3.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8420 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6742 0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 2.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 2.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5962 3.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 3.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8676 3.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 4.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 4.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5361 4.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 5.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 5.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9576 4.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8184 2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 3.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5238 2.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 3.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5939 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7945 2.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2017 1.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6816 2.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3441 3.7686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1940 4.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 2.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 2.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 2.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 1.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 0.4382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8699 -0.2743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6181 0.0791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9573 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -0.4990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9618 -1.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2256 -1.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -1.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -0.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -2.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 -2.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -3.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 -3.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -3.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 -3.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -4.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -4.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 -2.6283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -2.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 -2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 -3.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0094 -2.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -2.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 -1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5355 -2.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2235 -2.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0457 -1.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 -3.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -4.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 -4.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -4.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 -5.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 -5.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -3.9551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 0.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 1.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 2.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 2.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 2.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 3.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 2.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 3.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 3.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 3.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 4.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 4.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 3.5584 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 1 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 13 15 1 0 0 0 0 12 16 1 0 0 0 0 11 17 1 0 0 0 0 5 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 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 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 4 28 1 6 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 30 35 1 0 0 0 0 23 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 22 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 3 43 1 0 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 1 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 52 55 1 0 0 0 0 51 56 1 0 0 0 0 49 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 2 59 1 1 0 0 0 47 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 46 63 1 0 0 0 0 62 64 1 0 0 0 0 61 65 1 0 0 0 0 60 66 1 0 0 0 0 1 67 1 6 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 68 77 1 0 0 0 0 77 78 2 0 0 0 0 75 79 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 6 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 84 89 1 0 0 0 0 88 90 1 0 0 0 0 87 91 1 0 0 0 0 86 92 1 0 0 0 0 80 93 1 0 0 0 0 93 94 1 0 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 79103 1 6 0 0 0 100104 1 0 0 0 0 104105 2 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 99107 1 0 0 0 0 107108 1 0 0 0 0 106109 1 0 0 0 0 105110 1 0 0 0 0 98111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 97114 1 0 0 0 0 113115 1 0 0 0 0 112116 1 0 0 0 0 111117 1 0 0 0 0 74118 1 1 0 0 0 118119 1 0 0 0 0 71119 1 0 0 0 0 119120 2 0 0 0 0 73121 1 1 0 0 0 72122 2 0 0 0 0 122123 1 0 0 0 0 123124 2 0 0 0 0 70124 1 0 0 0 0 124125 1 0 0 0 0 123126 1 0 0 0 0 122127 1 0 0 0 0 69128 2 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 67130 1 0 0 0 0 130131 1 0 0 0 0 129132 1 0 0 0 0 128133 1 0 0 0 0 M END > <DATABASE_ID> NP0073618 > <DATABASE_NAME> NP-MRD > <SMILES> O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C([C@H]3[C@@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C35)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]4[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C1C(=O)O[C@H]2[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 > <INCHI_IDENTIFIER> InChI=1S/C82H54O51/c83-19-1-12(2-20(84)45(19)92)73(114)126-28-10-124-75(116)14-5-23(87)47(94)52(99)30(14)32-16(7-25(89)49(96)54(32)101)77(118)128-67(28)71-69-40(38-41(80(121)130-69)35(57(104)64(111)60(38)107)34-18(79(120)132-71)9-27(91)51(98)56(34)103)39-42-36(58(105)65(112)61(39)108)37-43-44(62(109)66(113)59(37)106)63(110)70(131-82(43)123)72(133-81(42)122)68-29(127-74(115)13-3-21(85)46(93)22(86)4-13)11-125-76(117)15-6-24(88)48(95)53(100)31(15)33-17(78(119)129-68)8-26(90)50(97)55(33)102/h1-9,28-29,40,63,67-72,83-113H,10-11H2/t28-,29-,40+,63-,67-,68-,69+,70+,71+,72+/m1/s1 > <INCHI_KEY> KCXWJDNXPVQLQD-QDGOXDFJSA-N > <FORMULA> C82H54O51 > <MOLECULAR_WEIGHT> 1855.283 > <EXACT_MASS> 1854.163197359 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_ATOM_COUNT> 187 > <JCHEM_AVERAGE_POLARIZABILITY> 159.64319276769373 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 31 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (10R,11R)-10-[(14R,15S,19S)-19-[(14R,15S,19R)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 3.65 > <JCHEM_LOGP> 5.548435196 > <ALOGPS_LOGS> -1.94 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 16 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 7.453468636615738 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.07939999451022 > <JCHEM_PKA_STRONGEST_BASIC> -6.176872807428862 > <JCHEM_POLAR_SURFACE_AREA> 890.1300000000006 > <JCHEM_REFRACTIVITY> 424.51769999999965 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.12e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> (10R,11R)-10-[(14R,15S,19S)-19-[(14R,15S,19R)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0073618 (Melasquanin 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 8.376 5.169 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.750 3.527 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.832 2.187 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.862 0.837 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.959 0.845 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 7.900 2.498 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 9.538 3.317 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 9.550 4.805 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 10.814 2.590 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.172 3.317 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 13.480 2.505 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.431 0.966 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.073 0.239 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.765 1.051 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 13.582 -0.914 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 14.866 0.037 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 15.248 2.621 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 5.997 1.842 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 4.691 1.026 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 4.628 -0.482 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 6.195 -0.483 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 4.120 -1.996 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.154 -3.296 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.693 -3.242 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.999 -2.426 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.416 -1.882 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 5.912 -1.547 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 9.896 -0.462 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 9.358 -3.149 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.425 -5.123 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.106 -5.504 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.182 -4.768 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 6.903 -6.371 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 7.585 -7.338 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 8.671 -6.714 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 4.430 -4.655 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.674 -4.715 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 2.075 -3.403 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.799 -2.043 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 0.356 -3.251 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 1.113 -5.591 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 3.915 -6.071 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 11.282 2.146 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 12.772 2.867 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 14.325 1.863 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 13.829 4.073 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.455 5.567 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.313 6.850 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 10.674 6.599 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 9.086 6.665 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 9.369 8.299 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 10.747 9.066 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 12.201 8.397 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 12.989 9.855 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 10.539 10.676 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 11.121 7.967 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 10.861 5.142 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 12.456 5.633 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 10.311 3.764 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 14.561 6.638 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 16.042 6.216 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 16.416 4.722 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 15.310 3.651 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 18.072 4.664 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 17.442 7.035 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 15.295 8.110 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 6.845 5.337 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 5.934 4.095 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.404 4.264 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 3.066 3.500 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 3.830 2.163 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 5.370 2.155 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 6.134 0.818 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.357 -0.512 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 6.754 0.148 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 7.387 1.552 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 7.074 3.059 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 8.830 2.623 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 7.852 -0.932 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 7.395 -2.554 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 6.021 -2.405 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 4.672 -2.303 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 2.755 -0.920 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 4.593 -3.831 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 5.847 -4.725 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 5.699 -6.258 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 4.298 -6.897 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 3.044 -6.003 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 3.192 -4.470 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 1.639 -7.074 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 3.665 -8.530 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 5.194 -7.987 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 6.130 -3.431 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 6.574 -4.906 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 8.113 -4.940 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 9.758 -4.120 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 9.390 -6.040 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 10.865 -5.596 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 11.218 -4.097 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 10.774 -2.622 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 10.096 -3.042 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 10.553 -4.788 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 9.327 -0.488 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 11.829 -1.501 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 13.328 -1.854 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 13.772 -3.328 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 12.717 -4.450 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 14.066 -5.376 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 15.350 -3.833 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 15.019 -1.987 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 11.986 -6.651 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 11.633 -8.150 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 10.159 -8.594 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 9.037 -7.539 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 10.288 -10.243 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 12.540 -9.502 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 13.455 -7.383 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 3.817 -0.505 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 3.054 0.833 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 1.447 1.443 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 7.944 0.812 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 6.146 3.485 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 5.382 4.823 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 3.843 4.830 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 2.126 4.862 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 5.358 6.305 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 7.209 4.651 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 3.784 5.673 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 4.695 6.915 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 6.226 6.747 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 6.833 8.339 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 3.709 8.274 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 2.417 6.642 0.000 0.00 0.00 O+0 CONECT 1 2 50 67 CONECT 2 1 3 59 CONECT 3 2 4 43 CONECT 4 3 5 28 CONECT 5 4 6 18 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 CONECT 10 9 11 CONECT 11 10 12 17 CONECT 12 11 13 16 CONECT 13 12 14 15 CONECT 14 13 9 CONECT 15 13 CONECT 16 12 CONECT 17 11 CONECT 18 5 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 39 CONECT 23 22 24 36 CONECT 24 23 25 32 CONECT 25 24 26 29 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 4 CONECT 29 25 30 CONECT 30 29 31 35 CONECT 31 30 32 34 CONECT 32 31 24 33 CONECT 33 32 CONECT 34 31 CONECT 35 30 CONECT 36 23 37 42 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 22 CONECT 40 38 CONECT 41 37 CONECT 42 36 CONECT 43 3 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 63 CONECT 47 46 48 60 CONECT 48 47 49 53 CONECT 49 48 50 57 CONECT 50 49 1 51 CONECT 51 50 52 56 CONECT 52 51 53 55 CONECT 53 52 48 54 CONECT 54 53 CONECT 55 52 CONECT 56 51 CONECT 57 49 58 59 CONECT 58 57 CONECT 59 57 2 CONECT 60 47 61 66 CONECT 61 60 62 65 CONECT 62 61 63 64 CONECT 63 62 46 CONECT 64 62 CONECT 65 61 CONECT 66 60 CONECT 67 1 68 130 CONECT 68 67 69 77 CONECT 69 68 70 128 CONECT 70 69 71 124 CONECT 71 70 72 119 CONECT 72 71 73 122 CONECT 73 72 74 121 CONECT 74 73 75 118 CONECT 75 74 76 79 CONECT 76 75 77 CONECT 77 76 68 78 CONECT 78 77 CONECT 79 75 80 103 CONECT 80 79 81 93 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 89 CONECT 85 84 86 CONECT 86 85 87 92 CONECT 87 86 88 91 CONECT 88 87 89 90 CONECT 89 88 84 CONECT 90 88 CONECT 91 87 CONECT 92 86 CONECT 93 80 94 CONECT 94 93 95 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 114 CONECT 98 97 99 111 CONECT 99 98 100 107 CONECT 100 99 101 104 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 79 CONECT 104 100 105 CONECT 105 104 106 110 CONECT 106 105 107 109 CONECT 107 106 99 108 CONECT 108 107 CONECT 109 106 CONECT 110 105 CONECT 111 98 112 117 CONECT 112 111 113 116 CONECT 113 112 114 115 CONECT 114 113 97 CONECT 115 113 CONECT 116 112 CONECT 117 111 CONECT 118 74 119 CONECT 119 118 71 120 CONECT 120 119 CONECT 121 73 CONECT 122 72 123 127 CONECT 123 122 124 126 CONECT 124 123 70 125 CONECT 125 124 CONECT 126 123 CONECT 127 122 CONECT 128 69 129 133 CONECT 129 128 130 132 CONECT 130 129 67 131 CONECT 131 130 CONECT 132 129 CONECT 133 128 MASTER 0 0 0 0 0 0 0 0 133 0 296 0 END SMILES for NP0073618 (Melasquanin A)O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C([C@H]3[C@@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C35)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]4[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C1C(=O)O[C@H]2[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for NP0073618 (Melasquanin A)InChI=1S/C82H54O51/c83-19-1-12(2-20(84)45(19)92)73(114)126-28-10-124-75(116)14-5-23(87)47(94)52(99)30(14)32-16(7-25(89)49(96)54(32)101)77(118)128-67(28)71-69-40(38-41(80(121)130-69)35(57(104)64(111)60(38)107)34-18(79(120)132-71)9-27(91)51(98)56(34)103)39-42-36(58(105)65(112)61(39)108)37-43-44(62(109)66(113)59(37)106)63(110)70(131-82(43)123)72(133-81(42)122)68-29(127-74(115)13-3-21(85)46(93)22(86)4-13)11-125-76(117)15-6-24(88)48(95)53(100)31(15)33-17(78(119)129-68)8-26(90)50(97)55(33)102/h1-9,28-29,40,63,67-72,83-113H,10-11H2/t28-,29-,40+,63-,67-,68-,69+,70+,71+,72+/m1/s1 3D Structure for NP0073618 (Melasquanin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C82H54O51 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1855.2830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1854.16320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (10R,11R)-10-[(14R,15S,19S)-19-[(14R,15S,19R)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (10R,11R)-10-[(14R,15S,19S)-19-[(14R,15S,19R)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6,8,10-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | O[C@H]1[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(O)C(O)=C(O)C([C@H]3[C@@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C35)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]4[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C1C(=O)O[C@H]2[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H54O51/c83-19-1-12(2-20(84)45(19)92)73(114)126-28-10-124-75(116)14-5-23(87)47(94)52(99)30(14)32-16(7-25(89)49(96)54(32)101)77(118)128-67(28)71-69-40(38-41(80(121)130-69)35(57(104)64(111)60(38)107)34-18(79(120)132-71)9-27(91)51(98)56(34)103)39-42-36(58(105)65(112)61(39)108)37-43-44(62(109)66(113)59(37)106)63(110)70(131-82(43)123)72(133-81(42)122)68-29(127-74(115)13-3-21(85)46(93)22(86)4-13)11-125-76(117)15-6-24(88)48(95)53(100)31(15)33-17(78(119)129-68)8-26(90)50(97)55(33)102/h1-9,28-29,40,63,67-72,83-113H,10-11H2/t28-,29-,40+,63-,67-,68-,69+,70+,71+,72+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KCXWJDNXPVQLQD-QDGOXDFJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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) 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00034051 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 102033341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |