Mol:FL7AAAGA0006
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 54 59 0 0 0 0 0 0 0 0999 V2000 -2.3986 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 0.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 1.7030 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.0142 1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 1.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 2.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 2.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 2.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 2.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 1.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -0.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 0.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -1.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -2.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -1.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -1.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -1.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -2.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 -2.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 -0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -0.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 -1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 -0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -0.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 -0.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2381 -0.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7779 -0.4666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -0.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 1.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 1.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 2.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 1.1138 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 2 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 3 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 14 17 1 0 0 0 0 5 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 21 26 1 1 0 0 0 20 21 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 0 0 0 0 26 41 1 0 0 0 0 41 32 1 0 0 0 0 31 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 47 1 0 0 0 0 50 53 1 0 0 0 0 49 54 1 0 0 0 0 S SKP 8 ID FL7AAAGA0006 KNApSAcK_ID C00011076 NAME Pelargonidin 3-[2''-(2'''-trans-caffeoyl-beta-D-glucopyranosyl)-beta-D-galactopyranoside] CAS_RN 202338-37-2 FORMULA C36H37O18 EXACTMASS 757.1979893800001 AVERAGEMASS 757.66818 SMILES [o+1](c2c(c6)ccc(O)c6)c(c1)c(cc(OC(C3OC(O4)C(OC(C=Cc(c5)ccc(c5O)O)=O)C(C(C4CO)O)O)OC(CO)C(C3O)O)2)c(cc(O)1)O M END
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