Mol:FL5FACGS0084
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -0.5799 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 2.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 1.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 1.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 0.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 -0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -1.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 1.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -0.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 -1.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 2.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -2.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -1.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 -1.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 -1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -2.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 -2.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 -2.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -1.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -1.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 0.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 -1.9955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 -1.5481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -0.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 2.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 1.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 2.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 2.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 2.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 2.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 2.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 2.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 1.6904 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 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 40 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 48 47 1 1 0 0 0 49 48 1 1 0 0 0 49 50 1 0 0 0 0 50 45 1 0 0 0 0 45 51 1 0 0 0 0 50 52 1 0 0 0 0 49 53 1 0 0 0 0 48 54 1 0 0 0 0 54 55 1 0 0 0 0 46 21 1 0 0 0 0 37 22 1 0 0 0 0 19 26 1 0 0 0 0 S SKP 8 ID FL5FACGS0084 KNApSAcK_ID C00013856 NAME Quercetin 3,3',4'-triglucoside;2-[3,4-Bis(beta-D-glucopyranosyloxy)phenyl]-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one CAS_RN 352639-75-9 FORMULA C33H40O22 EXACTMASS 788.201122964 AVERAGEMASS 788.6575 SMILES OC(C1O)C(OC(C(=O)3)=C(c(c5)cc(OC(C(O)6)OC(C(C6O)O)CO)c(c5)OC(C4O)OC(C(C4O)O)CO)Oc(c32)cc(O)cc2O)OC(C1O)CO M END
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