Mol:FLIECANP0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 27 31 0 0 0 0 0 0 0 0999 V2000 -1.9823 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 1.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -1.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -0.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3075 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -1.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 1.1669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 1.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 2.3307 0.0000 C 0 0 0 0 0 0 0 0 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 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 16 1 0 0 0 0 16 11 2 0 0 0 0 7 17 1 0 0 0 0 1 2 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 9 19 2 0 0 0 0 3 20 1 0 0 0 0 21 2 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 30 M SMT 1 OCH3 M SVB 1 30 -2.3395 1.4646 S SKP 8 ID FLIECANP0001 KNApSAcK_ID C00009778 NAME Isoglycyrol CAS_RN 23013-86-7 FORMULA C21H18O6 EXACTMASS 366.110338308 AVERAGEMASS 366.36402 SMILES O(C5(C)C)c(c4CC5)c(c(cc(OC)4)3)c(o1)c(C(=O)O3)c(c2)c1cc(O)c2 M END
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