Mol:FL7AAGGA0017
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 39 0 0 0 0 0 0 0 0999 V2000 -2.5742 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 -0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 0.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 1.0878 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.0602 1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 0.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 1.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 2.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 2.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -0.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 1.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -1.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 3.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 0.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -2.8334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9057 -2.8332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1235 -2.0372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7166 -1.4633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8913 -1.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -2.2594 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0875 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 -3.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 -3.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -2.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 -1.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 -2.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -1.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 -2.8767 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 14 17 1 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 15 21 1 0 0 0 0 13 22 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 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 18 1 0 0 0 0 33 29 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 S SKP 8 ID FL7AAGGA0017 KNApSAcK_ID C00014799 NAME Delphinidin 3-(6-O-acetylgalactoside) CAS_RN 197250-29-6 FORMULA C23H23O13 EXACTMASS 507.113865822 AVERAGEMASS 507.42092 SMILES C(C(O1)[C@@H]([C@@H]([C@H](O)[C@@H]1Oc(c2)c(c(c4)cc(O)c(O)c(O)4)[o+1]c(c3)c(c(O)cc(O)3)2)O)O)OC(C)=O M END