Mol:FL63AGNS0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.2800 -1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4431 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3564 -1.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4294 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4987 -1.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 0.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6123 2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 2.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4 7 1 0 0 0 0
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10 5 1 0 0 0 0
1 11 1 0 0 0 0
9 12 1 6 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
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16 17 2 0 0 0 0
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3 18 1 0 0 0 0
16 19 1 0 0 0 0
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24 26 2 0 0 0 0
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28 32 1 0 0 0 0
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40 41 2 0 0 0 0
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40 42 1 0 0 0 0
39 43 1 0 0 0 0
38 44 1 0 0 0 0
S SKP 8
ID FL63AGNS0014
KNApSAcK_ID C00008892
NAME Gallocatechin 7,4'-di-O-gallate
CAS_RN 142784-36-9
FORMULA C29H22O15
EXACTMASS 610.095870034
AVERAGEMASS 610.4759799999999
SMILES C(c(c5)cc(c(O)c5O)O)(Oc(c4)cc(c(c41)CC(O)C(c(c3)cc(O)c(c3O)OC(c(c2)cc(c(c2O)O)O)=O)O1)O)=O
M END
