Mol:FL3FCBCS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -2.4794 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -0.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -0.6355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -2.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 2.0489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2832 1.5901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0263 0.9295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0194 0.2920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5561 0.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8612 1.3332 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3811 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 2.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 0.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 1.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 1.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 0.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -0.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 -0.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 0.5280 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 12 13 1 1 0 0 0 13 14 1 1 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 12 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 6 15 1 0 0 0 0 3 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 22 9 1 0 0 0 0 17 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 1 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 28 29 M SBL 3 1 31 M SMT 3 CH2OH M SVB 3 31 -1.426 1.5845 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 35 M SMT 2 OCH3 M SVB 2 35 -2.8366 -0.338 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 2.1221 0.4001 S SKP 8 ID FL3FCBCS0002 KNApSAcK_ID C00006148 NAME Isoembigenin;8-beta-D-Glucopyranosyl-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one CAS_RN 20943-11-7 FORMULA C23H24O10 EXACTMASS 460.136946988 AVERAGEMASS 460.43066 SMILES c(c1)c(ccc1C(=C3)Oc(c2[C@H](O4)[C@@H](O)[C@@H](O)[C@H](C4CO)O)c(C3=O)c(O)cc2OC)OC M END