Mol:FL4DBANI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -0.0510 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 -1.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -1.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 -1.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -1.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 0.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -0.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -1.3531 0.0000 C 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 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 6 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 8 18 1 1 0 0 0 15 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 6 30 1 0 0 0 0 20 1 1 0 0 0 0 2 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 33 M SMT 1 OCH3 M SBV 1 33 -6.7150 4.5172 S SKP 8 ID FL4DBANI0002 KNApSAcK_ID C00008649 NAME Bonanniol B CAS_RN 96917-37-2 FORMULA C26H30O6 EXACTMASS 438.204238692 AVERAGEMASS 438.51279999999997 SMILES Oc(c1)ccc(C(C3O)Oc(c2)c(C3=O)c(c(c2O)CC=C(CCC=C(C)C)C)OC)c1 M END