Mol:FL4DAGGM0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -3.0808 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -0.7628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9972 -0.1613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5181 0.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -1.5874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 0.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -1.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 1.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 0.1547 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9171 -0.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5131 -0.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -0.6684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4645 -0.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8684 -0.2309 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8306 0.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 0.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 -0.1658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 1.6644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 -0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -2.0537 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 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 6 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 6 18 1 0 0 0 0 8 19 1 1 0 0 0 15 20 1 0 0 0 0 2 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 14 30 1 0 0 0 0 30 23 1 0 0 0 0 16 31 1 0 0 0 0 1 32 1 0 0 0 0 26 33 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 34 35 M SBL 1 1 37 M SMT 1 CH2OH M SVB 1 37 3.5697 -1.2784 S SKP 8 ID FL4DAGGM0001 KNApSAcK_ID C00008727 NAME Cedrinoside CAS_RN 75423-03-9 FORMULA C22H24O13 EXACTMASS 496.121690854 AVERAGEMASS 496.41816000000006 SMILES c(O)(c(C)4)cc(c3c(O)4)O[C@@H]([C@@H](O)C3=O)c(c1)cc(O[C@@H](C(O)2)O[C@H](CO)[C@@H](C2O)O)c(O)c(O)1 M END
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