Mol:FL5FACGI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -0.1593 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -0.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 -0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5072 1.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -1.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3334 1.8435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 -0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 -0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 0.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 -0.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -0.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 -1.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 0.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 1.7856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 0.7350 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 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 4 3 1 0 0 0 0 16 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 20 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 S SKP 8 ID FL5FACGI0001 KNApSAcK_ID C00005969 NAME Quercetin 7-(6''-tiglylglucoside) CAS_RN 56365-37-8 FORMULA C26H26O13 EXACTMASS 546.137340918 AVERAGEMASS 546.4768399999999 SMILES C(=CC)(C(OCC(C(O)1)OC(Oc(c2)cc(O)c(C3=O)c2OC(c(c4)ccc(c4O)O)=C3O)C(O)C1O)=O)C M END