Mol:FL63ACNS0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-2.1391 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5260 -0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 -1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6534 -2.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1274 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 -1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1274 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1739 -0.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8714 -1.8645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1739 -3.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1282 1.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 2.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 0.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 3.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8714 2.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8714 1.1609 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
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 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 22 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
16 31 1 0 0 0 0
17 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 34 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
37 43 1 0 0 0 0
S SKP 8
ID FL63ACNS0019
KNApSAcK_ID C00008879
NAME Catechin 5,4'-di-O-gallate
CAS_RN -
FORMULA C29H22O14
EXACTMASS 594.100955412
AVERAGEMASS 594.47658
SMILES O=C(Oc(c25)cc(O)cc(OC(C(C5)O)c(c4)cc(O)c(c4)OC(=O)c(c3)cc(O)c(O)c(O)3)2)c(c1)cc(c(c1O)O)O
M END
