Mol:FL5FACGS0111
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 50 54 0 0 0 0 0 0 0 0999 V2000 3.3725 1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 2.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 1.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -0.7898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 1.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -0.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -0.8557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 2.6877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 3.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 0.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 1.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4022 1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 2.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6789 1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 1.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 0.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -2.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -1.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8918 -1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -1.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 -1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -2.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 -2.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -3.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 -2.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -2.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -2.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 -1.1418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 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 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 9 13 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 10 1 0 0 0 0 14 18 1 0 0 0 0 11 17 2 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 5 21 1 0 0 0 0 4 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 18 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 39 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 40 1 0 0 0 0 37 19 1 0 0 0 0 S SKP 8 ID FL5FACGS0111 KNApSAcK_ID C00013883 NAME Quercetin 3-(6''-malonylglucoside)-7-glucoside;3-[[6-O-(Carboxyacetyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one CAS_RN 194093-39-5 FORMULA C30H32O20 EXACTMASS 712.148693464 AVERAGEMASS 712.56308 SMILES C(=O)(C=3OC(O5)C(O)C(C(O)C5COC(CC(O)=O)=O)O)c(c2OC3c(c4)ccc(c4O)O)c(O)cc(c2)OC(O1)C(O)C(O)C(O)C1CO M END
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