Mol:FL63ACNS0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-1.5348 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 -0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 -0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 -0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 0.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 -0.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6436 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6436 1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -1.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6113 -0.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2548 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2548 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 2.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 1.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8074 0.2651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 -0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -0.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -1.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -0.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -1.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -2.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 1.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
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
8 12 1 1 0 0 0
9 13 1 6 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
3 19 1 0 0 0 0
11 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 21 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
15 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 33 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
36 42 1 0 0 0 0
16 43 1 0 0 0 0
S SKP 8
ID FL63ACNS0020
KNApSAcK_ID C00008880
NAME Catechin 7,3'-di-O-gallate
CAS_RN 110784-26-4
FORMULA C29H22O14
EXACTMASS 594.100955412
AVERAGEMASS 594.47658
SMILES O(c(c5)cc(c4c(O)5)OC(C(C4)O)c(c2)ccc(c2OC(c(c3)cc(O)c(c(O)3)O)=O)O)C(c(c1)cc(c(O)c1O)O)=O
M END
