Mol:FL5FECNSS009
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -3.0770 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -0.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 -1.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 0.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 0.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9354 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 1.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5857 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1220 0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0649 0.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4717 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 -0.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 1.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 2.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 1.7479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 2.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 -2.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -3.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3318 -1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -1.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7418 1.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 1.9898 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 18 3 1 0 0 0 0 16 19 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 8 20 1 0 0 0 0 1 25 1 0 0 0 0 25 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 29 30 M SBL 3 1 31 M SMT 3 OCH3 M SVB 3 31 2.2044 1.2013 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 27 28 M SBL 2 1 29 M SMT 2 OCH3 M SVB 2 29 -2.9189 -0.7364 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 27 M SMT 1 OCH3 M SVB 1 27 -2.5808 0.4002 S SKP 8 ID FL5FECNSS009 KNApSAcK_ID C00004985 NAME Eupatin 3-O-sulfate CAS_RN 74545-34-9 FORMULA C18H16O11S EXACTMASS 440.041332044 AVERAGEMASS 440.37904000000003 SMILES c(c3OC)c(O1)c(c(c3OC)O)C(C(OS(O)(=O)=O)=C1c(c2)cc(O)c(OC)c2)=O M END
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