Mol:FL7AAGGA0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -2.7647 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.4679 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.0166 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 2.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 0.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 1.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -1.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -1.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 -1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -1.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -0.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4142 -0.8020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 0.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -2.1043 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 15 17 1 0 0 0 0 1 18 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 21 8 1 0 0 0 0 22 23 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 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 23 21 1 0 0 0 0 13 31 1 0 0 0 0 25 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 CH2OH M SBV 1 35 -6.4252 5.2540 S SKP 8 ID FL7AAGGA0001 KNApSAcK_ID C00006697 NAME Empetrin;Delphinidin 3-O-beta-D-galactopyranoside CAS_RN 68852-84-6 FORMULA C21H21O12 EXACTMASS 465.103301136 AVERAGEMASS 465.38424 SMILES C(C1Oc(c(c(c4)cc(O)c(O)c(O)4)3)cc(c2[o+1]3)c(cc(O)c2)O)(O)C(O)C(O)C(O1)CO M END