Mol:FL63AGNS0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-3.4572 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 -0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8417 -0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8417 0.7704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 0.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2658 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2658 1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 -1.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4039 -2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9493 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9493 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4947 -2.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -3.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 1.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 0.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 0.4974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 1.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9955 2.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 3.4306 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
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
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
16 19 1 0 0 0 0
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27 28 2 0 0 0 0
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26 29 1 0 0 0 0
25 30 1 0 0 0 0
28 21 1 0 0 0 0
24 31 1 0 0 0 0
8 20 1 6 0 0 0
15 32 1 0 0 0 0
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32 34 1 0 0 0 0
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34 36 2 0 0 0 0
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38 39 2 0 0 0 0
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40 41 2 0 0 0 0
41 35 1 0 0 0 0
38 42 1 0 0 0 0
39 43 1 0 0 0 0
40 44 1 0 0 0 0
S SKP 8
ID FL63AGNS0011
KNApSAcK_ID C00008889
NAME Epigallocatechin 3,4',-di-O-gallate
CAS_RN 89013-67-2
FORMULA C29H22O15
EXACTMASS 610.095870034
AVERAGEMASS 610.4759799999999
SMILES c(C(C4OC(c(c5)cc(c(c5O)O)O)=O)Oc(c3)c(C4)c(cc(O)3)O)(c1)cc(O)c(OC(=O)c(c2)cc(c(c2O)O)O)c1O
M END
