Mol:FL7AAGGL0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -2.2840 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 1.4181 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.4973 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 3.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8401 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 2.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -0.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -0.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 1.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -1.4329 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2875 -1.1135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4631 -1.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -2.3457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8408 -2.6652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6653 -2.0509 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7446 -0.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -2.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 -3.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -1.5756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6741 -1.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2297 -1.1457 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0778 -0.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -0.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9039 -0.9727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4725 -0.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -2.0888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 -1.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 -2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -2.4569 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 13 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 24 21 1 0 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 37 32 1 1 0 0 0 37 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 36 29 1 0 0 0 0 26 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 42 43 M SBL 1 1 46 M SMT 1 CH2OH M SVB 1 46 0.0562 -2.6247 S SKP 8 ID FL7AAGGL0005 KNApSAcK_ID C00006707 NAME Delhpinidin 3-neohesperidoside;Delhpinidin 3-(2rhamnosylglucoside) CAS_RN 120727-37-9 FORMULA C27H31O16 EXACTMASS 611.161209944 AVERAGEMASS 611.52544 SMILES [C@@H]([C@H](O)5)([C@H](OC(C)[C@H]5O)OC([C@@H]1Oc(c2)c(c(c4)cc(O)c(c(O)4)O)[o+1]c(c3)c(c(cc3O)O)2)C([C@H]([C@H](O1)CO)O)O)O M END