Mol:FL7AACGL0104
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -1.1189 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 2.7700 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 2.5155 2.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 2.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 4.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 4.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 1.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 2.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 0.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4009 -0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9323 -0.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -1.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 -0.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -3.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 -2.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 -2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -4.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -3.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -2.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -3.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3411 0.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3067 -1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1306 -1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 -0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 -1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -1.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 -1.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 0.3222 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 14 17 1 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 13 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 18 1 0 0 0 0 33 34 1 1 0 0 0 34 35 1 1 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 33 1 0 0 0 0 38 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 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 43 39 1 0 0 0 0 29 44 1 0 0 0 0 36 32 1 0 0 0 0 S SKP 8 ID FL7AACGL0104 KNApSAcK_ID C00014760 NAME Cyanidin 3-(2-glucosyl-6-caffeoylglucoside) CAS_RN 215227-67-1 FORMULA C36H37O19 EXACTMASS 773.192904002 AVERAGEMASS 773.66758 SMILES O(C(=O)C=Cc(c6)ccc(c6O)O)CC(O1)C(O)C(O)C(OC(C(O)5)OC(CO)C(C(O)5)O)C1Oc(c3c(c4)cc(O)c(c4)O)cc(c2[o+1]3)c(cc(c2)O)O M END
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