Mol:FL7AACGL0115
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
72 78 0 0 0 0 0 0 0 0999 V2000
0.7917 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7917 0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 2.0094 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
4.4261 2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1406 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8551 2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8551 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1406 3.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4953 3.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 0.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 1.9317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 -0.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5000 1.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 -0.6448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9059 -0.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2196 1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4405 0.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4973 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5116 -1.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5598 -0.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4458 0.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6708 -0.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2823 1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9254 1.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8979 2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9122 3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 4.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 3.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2094 1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3844 1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4458 2.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 4.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9581 -1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1117 -1.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9709 -0.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 -1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 -0.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 -1.5645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 -4.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -3.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 -3.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 -1.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 -1.2285 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
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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
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67 69 1 0 0 0 0
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72 62 1 0 0 0 0
S SKP 8
ID FL7AACGL0115
KNApSAcK_ID C00014776
NAME Cyanidin 3-(6-malonylglucoside)-7-(6-caffeoylglucoside)-3'-glucoside
CAS_RN 215176-96-8
FORMULA C45H49O27
EXACTMASS 1021.2461213619999
AVERAGEMASS 1021.8543599999999
SMILES Oc(c1O)cc(C=CC(OCC(O2)C(O)C(O)C(O)C2Oc(c7)cc(O)c(c57)cc(OC(O6)C(O)C(C(C6COC(=O)CC(O)=O)O)O)c([o+1]5)c(c3)ccc(c3OC(C(O)4)OC(C(C4O)O)CO)O)=O)cc1
M END
