Mol:FL3FAICS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -0.9585 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 0.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 1.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 -1.0520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9962 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4806 -1.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7794 -1.4027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2744 -0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 -1.2170 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0621 -1.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 -1.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 -1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 -0.1682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -0.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 1.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 2.7491 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 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 3 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 2 23 1 0 0 0 0 1 28 1 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 15 32 1 0 0 0 0 32 33 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 30 31 M SBL 3 1 33 M SMT 3 CH2OH M SVB 3 33 -3.0131 -0.4538 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 34 35 M SBL 2 1 37 M SMT 2 OCH3 M SVB 2 37 2.8257 1.856 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 3.3476 0.0528 S SKP 8 ID FL3FAICS0001 KNApSAcK_ID C00006151 NAME Isopyrenin;6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one CAS_RN 61252-85-5 FORMULA C23H24O12 EXACTMASS 492.126776232 AVERAGEMASS 492.42946 SMILES [C@@H](C(CO)1)([C@@H]([C@@H]([C@H](c(c(O)2)c(O)cc(O3)c(C(=O)C=C3c(c4)cc(c(c(OC)4)O)OC)2)O1)O)O)O M END