Mol:FL7AACGL0023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -3.0822 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -0.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 0.9721 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.3009 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 1.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 1.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 0.9719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -0.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 -1.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 -1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -0.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -0.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -0.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 -1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 -1.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -2.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 -2.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 2.6085 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 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 22 20 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 15 35 1 0 0 0 0 S SKP 8 ID FL7AACGL0023 KNApSAcK_ID C00006793 NAME Cyanidin 3-(6''-acetylglucoside) CAS_RN 133080-31-6 FORMULA C23H23O12 EXACTMASS 491.1189512 AVERAGEMASS 491.42152 SMILES C(C(O1)C(C(C(O)C1Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)O)O)OC(C)=O M END