Mol:FL3FCACS0033
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 4.2334 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 -0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 -2.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4637 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0348 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 0.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -2.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.4305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0481 -0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 2.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 0.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 1.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 1.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 2.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 2.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 0.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1994 1.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 1.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 0.5856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 0.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 -0.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 2.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5375 2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 2.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 2.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0094 2.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8344 2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 1.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0600 1.5163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4211 2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1471 2.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 1 2 0 0 0 0 3 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 4 1 0 0 0 0 5 11 2 0 0 0 0 1 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 15 18 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 20 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 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 7 25 1 0 0 0 0 31 24 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 37 1 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 31 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 48 1 0 0 0 0 51 54 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 43 28 1 0 0 0 0 44 39 1 0 0 0 0 S SKP 8 ID FL3FCACS0033 KNApSAcK_ID C00014096 NAME Isoswertisin 6'''-O-feruloyl 2''-O-glucoside CAS_RN 319480-85-8 FORMULA C38H40O18 EXACTMASS 784.2214644759999 AVERAGEMASS 784.7134 SMILES c(c1)(ccc(C(=C3)Oc(c(C(O4)C(OC(C(O)5)OC(COC(C=Cc(c6)ccc(c(OC)6)O)=O)C(O)C5O)C(O)C(O)C(CO)4)2)c(C3=O)c(O)cc2OC)c1)O M END
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