Mol:FL7AACGL0034
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 49 53 0 0 0 0 0 0 0 0999 V2000 -3.2641 1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 1.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 1.7968 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.4828 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 1.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 2.7786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -0.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9664 -1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6118 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 -1.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -2.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 -1.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 3.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 -0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -1.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -1.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 -2.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -1.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2157 -0.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -1.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 -2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 0.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -3.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -2.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -2.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 -3.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 -3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 -2.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 -3.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 -1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 -1.4747 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 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 15 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 35 37 1 0 0 0 0 34 38 1 0 0 0 0 33 39 1 0 0 0 0 33 32 1 1 0 0 0 8 40 1 0 0 0 0 40 31 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 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 37 20 1 0 0 0 0 24 48 1 0 0 0 0 48 49 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 48 49 M SBL 1 1 52 M SMT 1 CH2OH M SBV 1 52 -6.8911 6.8552 S SKP 8 ID FL7AACGL0034 KNApSAcK_ID C00006804 NAME Cyanidin 3-(6''-malonyllaminaribioside) CAS_RN 157201-93-9 FORMULA C30H33O19 EXACTMASS 697.161603874 AVERAGEMASS 697.57162 SMILES OC(C5O)C(O)C(OC(CO)5)OC(C4O)C(O)C(OC4COC(=O)CC(O)=O)Oc(c(c(c3)cc(O)c(O)c3)1)cc(c2O)c(cc(c2)O)[o+1]1 M END