Mol:FL5FFAGS0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 -0.3513 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -0.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -2.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -0.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5639 -0.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5639 -0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -2.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 0.3531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -0.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -1.9987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 -0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9556 -1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -0.8241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 -1.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 -1.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 1.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 1.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 2.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 2.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 1.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -0.2346 0.0000 O 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 9 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 20 1 1 0 0 0 0 21 8 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 20 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 38 40 1 1 0 0 0 37 41 1 6 0 0 0 36 42 1 6 0 0 0 34 43 1 6 0 0 0 33 44 2 0 0 0 0 6 45 1 0 0 0 0 S SKP 8 ID FL5FFAGS0020 KNApSAcK_ID C00005938 NAME Herbacetin 7-(6''-quinoylglucoside) CAS_RN 95262-52-5 FORMULA C28H30O17 EXACTMASS 638.148299534 AVERAGEMASS 638.5276 SMILES C(O)(C1O)CC(O)(C(=O)OCC(C5O)OC(C(C5O)O)Oc(c(O)2)cc(c(C4=O)c2OC(=C4O)c(c3)ccc(c3)O)O)CC(O)1 M END