Mol:FL7AAGGL0033
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 99108 0 0 0 0 0 0 0 0999 V2000 -2.0902 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 0.2052 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.3487 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 0.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 1.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 1.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 -1.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -1.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 1.7378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 -0.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 -0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -0.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3802 0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1055 0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 -0.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -0.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -0.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5143 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 -1.9242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -2.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -1.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -1.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -1.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 -2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 -2.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -2.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 2.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 1.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 1.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 2.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 2.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 2.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 2.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4046 1.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 1.5462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 0.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 -0.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 -0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 -1.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 2.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2272 1.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4983 1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4983 0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 0.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 1.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 0.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9867 -0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9867 -0.2890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2563 -0.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8381 -1.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8381 -1.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4038 -2.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9695 -1.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9695 -1.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4038 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4073 -2.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3559 1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3559 1.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8850 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4842 1.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0910 0.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7469 0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2270 0.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0513 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3954 -0.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9152 0.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4073 -0.6306 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 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 15 21 1 0 0 0 0 13 22 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 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 18 26 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 1 0 0 0 36 37 1 1 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 20 35 1 0 0 0 0 34 40 1 0 0 0 0 39 41 1 0 0 0 0 38 42 1 0 0 0 0 37 43 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 48 47 1 1 0 0 0 49 48 1 1 0 0 0 49 50 1 0 0 0 0 50 45 1 0 0 0 0 45 51 1 0 0 0 0 50 52 1 0 0 0 0 49 53 1 0 0 0 0 48 54 1 0 0 0 0 54 55 1 0 0 0 0 21 46 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 1 0 0 0 59 58 1 1 0 0 0 60 59 1 1 0 0 0 60 61 1 0 0 0 0 61 56 1 0 0 0 0 56 62 1 0 0 0 0 61 63 1 0 0 0 0 60 64 1 0 0 0 0 59 65 1 0 0 0 0 65 66 1 0 0 0 0 22 57 1 0 0 0 0 55 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 71 1 0 0 0 0 74 77 1 0 0 0 0 66 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 80 81 2 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 87 82 1 0 0 0 0 85 88 1 0 0 0 0 30 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 98 93 1 0 0 0 0 96 99 1 0 0 0 0 S SKP 8 ID FL7AAGGL0033 KNApSAcK_ID C00011104 NAME Delphinidin 3-glucoside-7,3',5'-tri(6-O-p-coumaroyl-beta-glucoside) CAS_RN 395680-64-5 FORMULA C66H69O33 EXACTMASS 1389.3721097339999 AVERAGEMASS 1390.23426 SMILES O=C(OCC(O2)C(O)C(C(O)C(Oc(c(O)8)cc(cc(OC(C(O)9)OC(COC(=O)C=Cc(c%10)ccc(c%10)O)C(O)C9O)8)c(c(OC(O7)C(O)C(O)C(C7CO)O)3)[o+1]c(c4)c(c(cc(OC(C(O)5)OC(COC(C=Cc(c6)ccc(c6)O)=O)C(O)C5O)4)O)c3)2)O)C=Cc(c1)ccc(c1)O M END