Mol:FL63ACNS0017
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-0.4936 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4936 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6605 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 0.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1715 -0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 -0.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 2.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 0.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 2.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8277 1.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8277 0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 -1.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1330 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1798 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5288 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1798 -2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 -2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 -0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 -1.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5284 -2.6490 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
19 16 1 0 0 0 0
3 20 1 0 0 0 0
17 21 1 0 0 0 0
11 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 23 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
20 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 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 35 1 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
39 43 1 0 0 0 0
S SKP 8
ID FL63ACNS0017
KNApSAcK_ID C00008877
NAME Catechin 5,7,-di-O-gallate
CAS_RN -
FORMULA C29H22O14
EXACTMASS 594.100955412
AVERAGEMASS 594.47658
SMILES c(O)(c1)c(O)ccc(C(O2)C(Cc(c(OC(=O)c(c5)cc(c(c(O)5)O)O)4)c2cc(c4)OC(=O)c(c3)cc(c(c3O)O)O)O)1
M END
