Mol:FL5FADGA0022
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 51 55 0 0 0 0 0 0 0 0999 V2000 -3.0855 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 2.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 0.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 1.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 2.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 2.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 2.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 3.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 2.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 0.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 3.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 2.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 1.3265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9123 0.7963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4907 1.0212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0489 1.0273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7464 1.4536 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1372 1.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 1.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 0.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 0.3753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 0.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -0.8373 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2445 -0.2583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0361 -0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.2676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8077 -1.8467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0163 -1.2428 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7246 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -1.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -2.1057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -2.5164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 -1.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -2.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -2.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6853 -2.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -3.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 3.7772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 4.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 1.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 1.9778 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 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 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 19 15 1 0 0 0 0 4 3 1 0 0 0 0 1 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 27 8 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 36 38 1 0 0 0 0 35 39 1 0 0 0 0 34 40 1 0 0 0 0 32 29 1 0 0 0 0 40 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 39 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 16 48 1 0 0 0 0 48 49 1 0 0 0 0 25 50 1 0 0 0 0 50 51 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 50 51 M SBL 2 1 54 M SMT 2 CH2OH M SVB 2 54 2.0801 1.4324 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 48 49 M SBL 1 1 52 M SMT 1 OCH3 M SVB 1 52 0.6906 3.7772 S SKP 8 ID FL5FADGA0022 KNApSAcK_ID C00006013 NAME Isorhamnetin 3-(4''',6'''-diacetylglucosyl) (1->3)-galactoside CAS_RN 139955-73-0 FORMULA C32H36O19 EXACTMASS 724.18507897 AVERAGEMASS 724.61684 SMILES O(C(c(c5)ccc(c(OC)5)O)=1)c(c4)c(c(O)cc4O)C(=O)C1O[C@H]([C@@H]2O)OC([C@@H](O)[C@H]2O[C@@H](C3O)O[C@H](COC(C)=O)[C@H](OC(C)=O)C3O)CO M END
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