Mol:FL5FCDGS0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -3.3806 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -1.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 0.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 1.5443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5408 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1089 1.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9758 1.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4077 1.3821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6421 2.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 1.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 0.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2377 1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2511 1.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -0.0760 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 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 3 18 1 0 0 0 0 8 19 1 0 0 0 0 21 22 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 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 20 15 1 0 0 0 0 1 30 1 0 0 0 0 30 31 1 0 0 0 0 16 32 1 0 0 0 0 32 33 1 0 0 0 0 24 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 34 35 M SBL 3 1 37 M SMT 3 CH2OH M SVB 3 37 3.0234 1.0594 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 35 M SMT 2 OCH3 M SVB 2 35 0.2511 1.6977 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 -3.7378 0.4373 S SKP 8 ID FL5FCDGS0001 KNApSAcK_ID C00005608 NAME Rhamnazin 4'-glucoside CAS_RN 80651-75-8 FORMULA C23H24O12 EXACTMASS 492.126776232 AVERAGEMASS 492.42946 SMILES OC(C4O)[C@@H](O[C@H](CO)[C@@H]4O)Oc(c3)c(OC)cc(c3)C(=C2O)Oc(c1C2=O)cc(cc1O)OC M END
</pre>