Mol:FL7AAGGL0015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 39 0 0 0 0 0 0 0 0999 V2000 -3.2200 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -0.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 1.1889 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.4386 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 1.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 1.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 2.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 -0.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -0.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 -0.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 -0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -0.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 -0.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 -0.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 2.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -2.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -2.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 0.8615 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 15 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 13 36 1 0 0 0 0 S SKP 8 ID FL7AAGGL0015 KNApSAcK_ID C00006876 NAME Delphinidin 3-(6''-acetylglucoside) CAS_RN 129031-46-5,122711-00-6,66594-00-1 FORMULA C23H23O13 EXACTMASS 507.113865822 AVERAGEMASS 507.42092 SMILES C(C(O1)C(C(C(O)C1Oc(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