Mol:FL5FFAGS0013
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -0.2369 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -1.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -0.1010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.8865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 0.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 -2.0278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -1.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -0.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3194 0.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 1.0662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8792 1.2147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3078 1.6563 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8378 1.3504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2442 1.2018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5294 1.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 -0.3587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2134 -0.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8060 -0.1220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3022 0.1761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8833 0.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -0.1760 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.4296 -0.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 -0.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 -0.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 0.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 0.5332 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 20 8 1 0 0 0 0 4 3 1 0 0 0 0 1 21 1 0 0 0 0 6 22 1 0 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 27 1 0 0 0 0 27 28 1 1 0 0 0 28 23 1 1 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 25 32 1 0 0 0 0 24 22 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 42 31 1 0 0 0 0 38 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 43 44 M SBL 1 1 47 M SMT 1 CH2OH M SVB 1 47 -3.6013 0.5259 S SKP 8 ID FL5FFAGS0013 KNApSAcK_ID C00005349 NAME Herbacetin 8-gentiobioside CAS_RN 69640-76-2 FORMULA C27H30O17 EXACTMASS 626.148299534 AVERAGEMASS 626.5169000000001 SMILES c(O1)(c3O[C@@H](O4)C(O)C(O)[C@H](O)[C@H](CO[C@@H]([C@H]5O)OC([C@@H]([C@H](O)5)O)CO)4)c(c(cc(O)3)O)C(C(=C1c(c2)ccc(O)c2)O)=O M END
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