Mol:FL7AACGL0081
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
78 85 0 0 0 0 0 0 0 0999 V2000
-0.9086 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2040 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 -1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3166 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 -0.2676 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.8727 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0067 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0067 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4647 -0.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 0.7142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -2.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7327 -1.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 -1.9662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8529 -2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 -1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4346 -1.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8135 -1.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 -1.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 -2.4234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2764 -0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2764 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3902 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3902 -0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8333 1.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8616 -3.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 -3.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 -3.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4402 -3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 -3.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 -3.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -3.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0691 -3.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6497 -3.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8022 -2.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -2.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9462 0.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2321 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6033 1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1378 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 1.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 1.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8111 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2817 1.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 1.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 0.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 1.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 2.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 2.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 3.4195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4816 2.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 3.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 3.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 3.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8242 3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 3.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 -2.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 -2.5572 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
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5 6 1 0 0 0 0
6 1 2 0 0 0 0
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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
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15 16 2 0 0 0 0
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1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
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22 23 1 0 0 0 0
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27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 20 1 0 0 0 0
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35 36 2 0 0 0 0
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37 38 2 0 0 0 0
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42 48 1 0 0 0 0
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55 56 1 1 0 0 0
57 56 1 1 0 0 0
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54 60 1 0 0 0 0
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56 62 1 0 0 0 0
57 21 1 0 0 0 0
59 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 2 0 0 0 0
68 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 69 1 0 0 0 0
72 75 1 0 0 0 0
71 76 1 0 0 0 0
25 77 1 0 0 0 0
77 78 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 77 78
M SBL 1 1 84
M SMT 1 CH2OH
M SBV 1 84 -5.5787 5.2556
S SKP 8
ID FL7AACGL0081
KNApSAcK_ID C00006857
NAME Gentiocyanin B;Cyanidin 3-glucoside-5,3'-di-(caffeoylglucoside)
CAS_RN 170663-60-2
FORMULA C51H53O27
EXACTMASS 1097.27742149
AVERAGEMASS 1097.95032
SMILES Oc(c1)c(O)ccc(C=CC(OCC(O2)C(C(O)C(O)C2Oc(c3)c(ccc(c([o+1]4)c(OC(C(O)8)OC(CO)C(O)C(O)8)cc(c(OC(C6O)OC(COC(C=Cc(c7)ccc(O)c7O)=O)C(C6O)O)5)c4cc(c5)O)3)O)O)=O)1
M END
