Mol:FL7AACGL0052
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 -2.0001 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 1.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 1.1416 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.7812 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 1.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9151 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5562 1.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 2.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -0.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 0.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 2.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 -1.0595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2314 -1.5494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6969 -1.3416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1812 -1.3360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5559 -0.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 -1.2079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1935 -1.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 -2.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -1.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 0.1487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0766 -0.4438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4134 0.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 0.3021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8611 0.8947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5241 0.3962 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6403 -0.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 0.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 0.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 1.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5935 2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 2.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 2.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5764 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6337 1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 0.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7754 1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7179 1.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1183 2.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3747 0.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 2.6484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 -0.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -1.1869 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 15 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 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 27 31 1 0 0 0 0 25 19 1 0 0 0 0 32 33 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 32 1 0 0 0 0 32 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 35 41 1 0 0 0 0 33 20 1 0 0 0 0 31 42 1 0 0 0 0 41 43 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 50 53 1 0 0 0 0 44 45 1 0 0 0 0 44 54 2 0 0 0 0 43 44 1 0 0 0 0 49 55 1 0 0 0 0 55 56 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 42 M SBL 2 1 33 M SMT 2 CH2OH M SVB 2 33 -3.4884 -0.7059 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 55 56 M SBL 1 1 60 M SMT 1 OCH3 M SVB 1 60 0.4906 -0.481 S SKP 8 ID FL7AACGL0052 KNApSAcK_ID C00006823 NAME Cyanidin 3-(6''-ferulylglucoside)-5-glucoside CAS_RN 79410-82-5 FORMULA C37H39O19 EXACTMASS 787.208554066 AVERAGEMASS 787.69416 SMILES C(O)C(O1)[C@H](O)[C@H](O)[C@H](O)[C@H](Oc(c6)c(c(cc(O)6)2)cc(O[C@@H](C(O)5)O[C@@H]([C@H](O)C(O)5)COC(=O)C=Cc(c4)ccc(O)c(OC)4)c(c(c3)ccc(c(O)3)O)[o+1]2)1 M END