Mol:FL1AAGGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.5792 0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 0.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 1.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 1.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9693 1.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 0.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 -0.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 1.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 -0.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 -0.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 -0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -1.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 -0.7624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 -1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 -1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 -1.3789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -1.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -0.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 8 11 2 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 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 7 19 2 0 0 0 0 16 20 1 0 0 0 0 6 21 1 0 0 0 0 14 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 21 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 ^CH2OH M SBV 1 35 -7.5529 6.7739 S SKP 8 ID FL1AAGGS0001 KNApSAcK_ID C00008059 NAME Bractein CAS_RN 22684-08-8 FORMULA C21H20O12 EXACTMASS 464.095476104 AVERAGEMASS 464.37629999999996 SMILES C(C1Oc(c42)cc(O)cc2oc(c4=O)=Cc(c3)cc(O)c(O)c3O)(O)C(O)C(O)C(O1)CO M END