Mol:FLIFHXGF0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 42 47 0 0 0 0 0 0 0 0999 V2000 -1.1296 2.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 1.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -0.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 -0.8232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1463 -0.4902 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1463 0.1758 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5696 0.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 -1.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 1.1923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5969 0.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 0.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 1.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 1.0768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5473 0.6198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0487 0.8137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5290 0.8079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9172 1.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 0.9856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7339 0.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 0.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 0.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -1.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0002 1.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 2.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -1.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 -2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 -1.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 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 5 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 12 6 1 0 0 0 0 7 13 1 0 0 0 0 8 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 2 20 2 0 0 0 0 4 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 3 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 9 1 0 0 0 0 22 2 1 0 0 0 0 27 28 1 1 0 0 0 28 29 1 1 0 0 0 30 29 1 1 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 27 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 26 1 0 0 0 0 26 1 1 0 0 0 0 8 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 16 39 1 0 0 0 0 39 40 1 0 0 0 0 17 41 1 0 0 0 0 41 42 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 37 38 M SBL 3 1 42 M SMT 3 CH2OH M SVB 3 42 -3.6321 1.9022 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 41 42 M SBL 2 1 46 M SMT 2 OCH3 M SVB 2 46 4.0195 -1.6658 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 44 M SMT 1 OCH3 M SVB 1 44 2.8352 -1.9371 S SKP 8 ID FLIFHXGF0002 KNApSAcK_ID C00010182 NAME 12-Dihydrodalbinol O-glucoside;12-Dihydrodalbin CAS_RN 97640-97-6 FORMULA C29H34O13 EXACTMASS 590.199941174 AVERAGEMASS 590.57246 SMILES C(O)C(O1)[C@@H]([C@H](O)[C@H](O)[C@@H]1OCC(=C)C(O2)Cc(c36)c(ccc3C(C(C(O6)4)(c(c5)c(cc(OC)c(OC)5)OC4)O)O)2)O M END