Mol:FL7AACGL0058
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -2.1465 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 -1.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -1.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0339 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -1.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -1.0174 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.6348 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -0.0356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -2.9443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -2.7017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 -2.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 -2.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -2.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 -2.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 -2.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 1.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 1.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 2.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 2.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3155 3.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 3.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 2.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 1.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 2.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 1.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 1.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 0.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 1.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -3.3070 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 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 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 23 20 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 1 0 0 0 36 31 1 1 0 0 0 35 37 1 0 0 0 0 34 38 1 0 0 0 0 36 39 1 0 0 0 0 33 40 1 0 0 0 0 32 21 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 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 46 1 0 0 0 0 49 52 1 0 0 0 0 48 53 1 0 0 0 0 25 54 1 0 0 0 0 54 55 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 54 55 M SBL 1 1 59 M SMT 1 CH2OH M SBV 1 59 -6.8166 4.5057 S SKP 8 ID FL7AACGL0058 KNApSAcK_ID C00006829 NAME Cyanidin 3-glucoside-3'-(6''-caffeylglucoside) CAS_RN 150070-20-5 FORMULA C36H37O19 EXACTMASS 773.192904002 AVERAGEMASS 773.66758 SMILES OC(C6O)C(OC(C(O)6)COC(C=Cc(c5)ccc(c5O)O)=O)Oc(c1)c(ccc1c([o+1]3)c(cc(c(O)4)c(cc(c4)O)3)OC(C(O)2)OC(CO)C(O)C2O)O M END