Mol:FL7AACGL0059
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 61 66 0 0 0 0 0 0 0 0999 V2000 -3.1306 -0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 -1.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 -0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -0.1124 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.3493 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 -0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 -0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 0.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -2.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 -1.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 1.5240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -1.8110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 -1.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 -1.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1977 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -2.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -3.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -4.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 2.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 3.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 3.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 4.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 3.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 3.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 2.6463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 2.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 2.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 1.7154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0499 2.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 -4.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -3.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -3.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -2.9498 0.0000 O 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 3 4 1 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 15 21 1 0 0 0 0 22 23 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 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 25 31 1 0 0 0 0 23 20 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 32 33 1 0 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 40 35 1 1 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 37 44 1 0 0 0 0 36 21 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 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 54 1 0 0 0 0 54 55 2 0 0 0 0 55 50 1 0 0 0 0 53 56 1 0 0 0 0 52 57 1 0 0 0 0 33 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 S SKP 8 ID FL7AACGL0059 KNApSAcK_ID C00006830 NAME Cyanidin 3-(6''-malonylglucoside-3'-(6'''-caffeylglucoside) CAS_RN 150447-30-6 FORMULA C39H39O22 EXACTMASS 859.193297932 AVERAGEMASS 859.7137600000001 SMILES c(c13)c(O)cc(c1cc(c(c(c4)cc(OC(C(O)6)OC(C(O)C(O)6)COC(=O)C=Cc(c5)cc(O)c(O)c5)c(O)c4)[o+1]3)OC(C2O)OC(C(C2O)O)COC(=O)CC(O)=O)O M END
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