Mol:FL1C3CGS0023
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 55 59 0 0 0 0 0 0 0 0999 V2000 1.3343 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 -1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -0.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 -0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 0.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 1.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -2.1398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -0.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 0.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -0.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 0.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 -2.0261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0168 1.5535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -1.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 2.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 1.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 2.7214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9554 2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1929 1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9554 0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 1.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 -1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -2.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -1.2935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 -2.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 -2.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8467 -2.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0223 -0.5790 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 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 11 2 0 0 0 0 11 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 10 1 0 0 0 0 7 16 2 0 0 0 0 17 18 1 1 0 0 0 18 19 1 1 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 17 1 0 0 0 0 22 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 3 27 1 0 0 0 0 1 28 1 0 0 0 0 13 29 1 0 0 0 0 2 30 1 0 0 0 0 14 31 1 0 0 0 0 20 28 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 40 43 1 0 0 0 0 32 23 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 48 1 0 0 0 0 51 54 1 0 0 0 0 50 55 1 0 0 0 0 26 44 1 0 0 0 0 S SKP 8 ID FL1C3CGS0023 KNApSAcK_ID C00014511 NAME Okanin 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside);3,4,2',3',4'-Pentahydroxychalcone 4'-O-(2''-O-caffeoyl-6''-O-p-coumaroylglucoside) CAS_RN 142628-31-7 FORMULA C39H34O16 EXACTMASS 758.18468504 AVERAGEMASS 758.6776600000001 SMILES Oc(c5)ccc(c5)C=CC(OCC(C4O)OC(C(C4O)OC(C=Cc(c3)cc(O)c(O)c3)=O)Oc(c(O)2)ccc(c2O)C(=O)C=Cc(c1)ccc(c1O)O)=O M END
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