Mol:FL1CAAGS0009
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 53 57 0 0 0 0 0 0 0 0999 V2000 0.3373 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 -0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 1.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 2.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 1.7195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 -1.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 -1.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -1.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -1.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 -1.8928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -2.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3494 0.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6163 -0.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0198 2.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 0.9902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 0.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 1.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 0.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 0.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -0.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 1.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9001 2.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 2.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0198 1.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 1.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 0.6970 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 29 23 1 0 0 0 0 5 30 1 0 0 0 0 27 20 1 0 0 0 0 13 31 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 1 0 0 0 46 45 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 43 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 46 39 1 0 0 0 0 28 35 1 0 0 0 0 S SKP 8 ID FL1CAAGS0009 KNApSAcK_ID C00014505 NAME Chalconaringenin 2'-O-glucoside 4'-O-gentobioside;4,2',4',6'-Tetrahydroxychalcone 2'-O-glucoside 4'-O-gentobioside CAS_RN 329272-53-9 FORMULA C33H42O20 EXACTMASS 758.226943784 AVERAGEMASS 758.67458 SMILES C(C(C(O)1)OC(OCC(C2O)OC(Oc(c4)cc(OC(O5)C(O)C(O)C(O)C5CO)c(c4O)C(C=Cc(c3)ccc(c3)O)=O)C(C2O)O)C(C1O)O)O M END
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