Mol:FL7AACGL0078
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 84 91 0 0 0 0 0 0 0 0999 V2000 -3.2506 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 1.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 2.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 1.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 2.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 2.7661 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.4693 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 2.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 2.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 3.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 3.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 3.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 2.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 3.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 0.8393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 1.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -0.2322 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6378 0.1554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4282 -0.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -1.1406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1308 -1.4585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3054 -0.8472 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0440 0.1726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 -2.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 0.2701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0172 -0.3218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6259 -0.2008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1766 -0.2918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8476 0.1782 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3029 0.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 -0.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 4.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 -2.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 0.5651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4819 0.0751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9474 0.2830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4316 0.2886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8064 0.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 0.4166 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.3668 0.8618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 -0.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 1.3955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -3.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -3.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 -3.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 -3.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -3.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9492 -3.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -4.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 -4.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 -3.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 0.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 2.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 2.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 3.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 3.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 3.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 2.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 4.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -2.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -2.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 4.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 4.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2922 -4.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -4.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 3.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 2.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 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 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 27 31 1 0 0 0 0 22 20 1 0 0 0 0 15 40 1 0 0 0 0 30 41 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 42 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 1 0 0 0 0 45 19 1 0 0 0 0 41 53 1 0 0 0 0 53 54 2 0 0 0 0 53 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 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 57 1 0 0 0 0 60 63 1 0 0 0 0 35 64 1 0 0 0 0 64 65 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 66 65 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 2 0 0 0 0 75 70 1 0 0 0 0 73 76 1 0 0 0 0 59 77 1 0 0 0 0 77 78 1 0 0 0 0 74 79 1 0 0 0 0 79 80 1 0 0 0 0 61 81 1 0 0 0 0 81 82 1 0 0 0 0 72 83 1 0 0 0 0 83 84 1 0 0 0 0 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 51 52 M SBL 5 1 55 M SMT 5 CH2OH M SVB 5 55 -4.7389 0.9187 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 83 84 M SBL 4 1 90 M SMT 4 OCH3 M SVB 4 90 4.6524 4.2987 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 81 82 M SBL 3 1 88 M SMT 3 OCH3 M SVB 3 88 -4.2922 -4.5339 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 79 80 M SBL 2 1 86 M SMT 2 OCH3 M SVB 2 86 2.6122 4.5936 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 77 78 M SBL 1 1 84 M SMT 1 OCH3 M SVB 1 84 -3.8295 -2.3975 S SKP 8 ID FL7AACGL0078 KNApSAcK_ID C00006854 NAME Cyanidin 3-(6'',6'''-disinapylsophoroside)-5-glucoside CAS_RN 110202-93-2 FORMULA C55H61O29 EXACTMASS 1185.32985099 AVERAGEMASS 1186.0554399999999 SMILES Oc(c(OC)1)c(OC)cc(C=CC(OC[C@@H](O4)[C@@H](C(C([C@H](Oc(c7)c(c(c8)ccc(O)c(O)8)[o+1]c(c57)cc(cc5O[C@H](O6)[C@@H](O)[C@@H](O)[C@H](C(CO)6)O)O)4)O[C@H]([C@H](O)2)OC(COC(=O)C=Cc(c3)cc(c(O)c3OC)OC)[C@H]([C@H]2O)O)O)O)=O)c1 M END