Mol:FLIA1LGS0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 42 46 0 0 0 0 0 0 0 0999 V2000 -2.1158 0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 1.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 -0.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 1.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 -0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -1.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 -0.6932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3578 -1.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -0.9753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5066 -1.0821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0332 -0.5948 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5656 -0.8416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4413 -0.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -0.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 -0.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 1.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 1.1581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2568 0.6853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7409 0.8859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2432 0.8913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6049 1.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1318 1.0638 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0755 1.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 0.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 0.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 1.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6066 -1.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 6 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 18 15 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 18 19 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 22 27 1 0 0 0 0 1 28 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 1 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 29 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 28 32 1 0 0 0 0 17 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 21 41 1 0 0 0 0 41 42 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 45 M SMT 2 CH2OH M SVB 2 45 3.8921 -1.3833 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 43 M SMT 1 CH2OH M SVB 1 43 -4.4041 1.7958 S SKP 8 ID FLIA1LGS0002 KNApSAcK_ID C00010141 NAME 2'-Hydroxydaidzein 7,4'-di-O-glucoside CAS_RN 88048-22-0 FORMULA C27H30O15 EXACTMASS 594.15847029 AVERAGEMASS 594.5181 SMILES O[C@@H]([C@@H](O)1)[C@H](Oc(c2)ccc(C3=O)c(OC=C3c(c4)c(cc(O[C@@H](C5O)O[C@@H]([C@H](O)C(O)5)CO)c4)O)2)OC([C@H](O)1)CO M END
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