Mol:FLIE1ANP0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 29 0 0 0 0 0 0 0 0999 V2000 -1.4697 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 -1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 -0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -0.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -1.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 1.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 0.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 0.3910 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 1 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 2 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 S SKP 8 ID FLIE1ANP0003 KNApSAcK_ID C00009775 NAME Isopsoralidin;1,2-Dideoxycorylidin CAS_RN 3564-61-2 FORMULA C20H16O5 EXACTMASS 336.099773622 AVERAGEMASS 336.33804000000003 SMILES c(O)(c1)ccc(c52)c(oc(c(c(OC5=O)3)cc(C4)c(OC(C4)(C)C)c3)2)1 M END