Mol:FL1C3CGS0007
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 41 43 0 0 0 0 0 0 0 0999 V2000 -0.3479 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7601 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 -1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -0.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 -1.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -0.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -1.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 0.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 0.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -1.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -1.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -0.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 -0.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -0.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 -0.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -0.8822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 0.8951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 1.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0556 0.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 -0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 -1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -1.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -1.5368 0.0000 C 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 2 0 0 0 0 6 1 1 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 11 2 0 0 0 0 11 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 10 1 0 0 0 0 7 16 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 13 19 1 0 0 0 0 20 2 1 0 0 0 0 12 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 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 31 1 0 0 0 0 25 18 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 28 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 33 38 1 0 0 0 0 29 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 S SKP 8 ID FL1C3CGS0007 KNApSAcK_ID C00007898 NAME Okanin 4'-(3'',4'',6''-triacetylglucoside) CAS_RN 135618-14-3 FORMULA C27H28O14 EXACTMASS 576.147905604 AVERAGEMASS 576.50282 SMILES CC(=O)OC(C(OC(C)=O)3)C(O)C(OC3COC(C)=O)Oc(c2)c(O)c(c(c2)C(C=Cc(c1)ccc(c1O)O)=O)O M END
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