Mol:FL7AAGGL0060
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
50 54 0 0 0 0 0 0 0 0999 V2000
-1.7073 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 1.9571 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.9271 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 3.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 0.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 1.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.0211 1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5058 -1.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5379 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 -1.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9460 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7444 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3812 0.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2970 -3.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7025 -3.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 -3.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 -1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5136 -1.8101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 2 0 0 0 0
3 4 1 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
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10 5 1 0 0 0 0
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16 11 1 0 0 0 0
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23 24 1 1 0 0 0
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27 28 1 0 0 0 0
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26 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
39 40 1 0 0 0 0
33 41 1 0 0 0 0
34 42 1 0 0 0 0
35 43 1 0 0 0 0
36 20 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 29 1 0 0 0 0
S SKP 8
ID FL7AAGGL0060
KNApSAcK_ID C00014811
NAME Delphinidin 3-(6-malonylglucoside)-5-glucoside
CAS_RN 104078-08-2
FORMULA C30H33O20
EXACTMASS 713.156518496
AVERAGEMASS 713.5710200000001
SMILES Oc(c1)cc(OC(C5O)OC(C(O)C5O)CO)c(c2)c([o+1]c(c(c4)cc(O)c(c4O)O)c2OC(O3)C(O)C(C(C3COC(CC(O)=O)=O)O)O)1
M END
