Mol:FL5FECGA0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 36 39 0 0 0 0 0 0 0 0999 V2000 -0.0932 -5.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 -5.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -4.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -4.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -4.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5061 -4.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -2.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -3.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -3.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -3.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 -1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -2.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 -2.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -0.8320 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6454 -1.5034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3908 -1.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -1.5034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5285 -0.8320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7830 -1.0450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3059 -1.0268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 -0.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 -1.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -4.3926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -2.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6002 -1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -5.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 -6.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 -5.6785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -6.3213 0.0000 C 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 3 4 1 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 16 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 2 33 1 0 0 0 0 33 34 1 0 0 0 0 1 35 1 0 0 0 0 35 36 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 31 32 M SBL 3 1 34 M SMT 3 CH2OH M SVB 3 34 2.8858 -1.4143 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 35 36 M SBL 2 1 38 M SMT 2 OCH3 M SVB 2 38 -3.243 0.488 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 36 M SMT 1 OCH3 M SVB 1 36 -3.6002 -0.6817 S SKP 8 ID FL5FECGA0004 KNApSAcK_ID C00005663 NAME Eupatolitin 3-galactoside CAS_RN 98604-36-5 FORMULA C23H24O13 EXACTMASS 508.121690854 AVERAGEMASS 508.42886 SMILES O(C(=C(c(c4)cc(c(O)c4)O)3)C(=O)c(c2O)c(O3)cc(c2OC)OC)[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)O M END
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