Mol:FL7AACGL0115
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 72 78 0 0 0 0 0 0 0 0999 V2000 0.7917 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 2.0094 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 4.4261 2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8551 2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8551 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1406 3.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 3.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 1.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -0.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 1.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9059 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8490 0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 0.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8925 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5116 -1.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 0.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 -0.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 1.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 1.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 1.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 0.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 2.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 4.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3844 3.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 3.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3844 1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4458 2.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6214 4.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 -1.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 -1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7863 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9709 -0.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -0.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -1.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -4.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -3.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -3.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -1.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -1.2285 0.0000 O 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 14 17 1 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 13 21 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 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 32 28 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 38 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 19 36 1 0 0 0 0 25 21 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 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 48 1 0 0 0 0 51 54 1 0 0 0 0 50 55 1 0 0 0 0 43 39 1 0 0 0 0 56 57 1 1 0 0 0 57 58 1 1 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 56 1 0 0 0 0 61 62 1 0 0 0 0 56 63 1 0 0 0 0 57 64 1 0 0 0 0 58 65 1 0 0 0 0 59 18 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 62 1 0 0 0 0 S SKP 8 ID FL7AACGL0115 KNApSAcK_ID C00014776 NAME Cyanidin 3-(6-malonylglucoside)-7-(6-caffeoylglucoside)-3'-glucoside CAS_RN 215176-96-8 FORMULA C45H49O27 EXACTMASS 1021.2461213619999 AVERAGEMASS 1021.8543599999999 SMILES Oc(c1O)cc(C=CC(OCC(O2)C(O)C(O)C(O)C2Oc(c7)cc(O)c(c57)cc(OC(O6)C(O)C(C(C6COC(=O)CC(O)=O)O)O)c([o+1]5)c(c3)ccc(c3OC(C(O)4)OC(C(C4O)O)CO)O)=O)cc1 M END