Mol:FL1CCANP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 1.0844 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7286 -1.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -1.5540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 0.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 0.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 0.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2558 1.5224 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 10 1 0 0 0 0 16 17 1 0 0 0 0 18 5 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 13 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 14 25 1 0 0 0 0 25 26 1 0 0 0 0 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 -2.7533 0.6578 S SKP 8 ID FL1CCANP0001 KNApSAcK_ID C00007098 NAME Citrunobin CAS_RN 126026-23-1 FORMULA C21H20O5 EXACTMASS 352.13107375 AVERAGEMASS 352.3805 SMILES COc(c2)c(C=1)c(c(C(=O)C=Cc(c3)ccc(O)c3)c(O)2)OC(C1)(C)C M END