Mol:FL7AACGL0022
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -3.0305 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0305 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9179 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 0.3250 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.2492 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 1.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 0.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 1.3068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 -1.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 -1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -1.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -1.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 -1.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 -1.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 1.9614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 -1.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -1.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 -1.9614 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 15 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 24 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 34 35 M SBL 1 1 37 M SMT 1 CH2OH M SBV 1 37 -6.7453 5.1979 S SKP 8 ID FL7AACGL0022 KNApSAcK_ID C00006792 NAME Cyanidin 3-(4''-acetylglucoside) CAS_RN 88395-42-0 FORMULA C23H23O12 EXACTMASS 491.1189512 AVERAGEMASS 491.42152 SMILES C(C(O1)C(C(O)C(O)C(Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)1)OC(C)=O)O M END