Mol:FL63ACNS0013
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.2401 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2401 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2401 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2401 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7016 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7016 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1631 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1631 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1631 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1631 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7016 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7016 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6246 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6246 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0860 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0860 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0860 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0860 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6246 0.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6246 0.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7784 0.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7784 0.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5751 -0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5751 -0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6065 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6065 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0618 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0618 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4829 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4829 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4829 1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4829 1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0618 1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0618 1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6065 1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6065 1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0811 1.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0811 1.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7016 -1.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7016 -1.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0271 0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0271 0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2767 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2767 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8622 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8622 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9591 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9591 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2623 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2623 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8688 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8688 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1720 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1720 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8688 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8688 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2623 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2623 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1720 0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1720 0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7784 -0.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7784 -0.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1720 -1.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1720 -1.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 1 11 1 0 0 0 0 | + | 1 11 1 0 0 0 0 |
| − | 8 12 1 1 0 0 0 | + | 8 12 1 1 0 0 0 |
| − | 9 13 1 6 0 0 0 | + | 9 13 1 6 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 19 16 1 0 0 0 0 | + | 19 16 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0013 | + | ID FL63ACNS0013 |
| − | KNApSAcK_ID C00008873 | + | KNApSAcK_ID C00008873 |
| − | NAME Catechin 3'-O-gallate | + | NAME Catechin 3'-O-gallate |
| − | CAS_RN 110801-35-9 | + | CAS_RN 110801-35-9 |
| − | FORMULA C22H18O10 | + | FORMULA C22H18O10 |
| − | EXACTMASS 442.089996796 | + | EXACTMASS 442.089996796 |
| − | AVERAGEMASS 442.37232000000006 | + | AVERAGEMASS 442.37232000000006 |
| − | SMILES c(c4)c(cc(c(O)4)OC(=O)c(c3)cc(O)c(O)c(O)3)C(C(O)2)Oc(c1C2)cc(cc1O)O | + | SMILES c(c4)c(cc(c(O)4)OC(=O)c(c3)cc(O)c(O)c(O)3)C(C(O)2)Oc(c1C2)cc(cc1O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-3.2401 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2401 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1631 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0860 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 0.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7784 0.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6065 1.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0811 1.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 -1.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8622 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9591 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 -0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 -0.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 -1.4682 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
15 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 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 28 1 0 0 0 0
28 29 2 0 0 0 0
29 24 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
26 32 1 0 0 0 0
S SKP 8
ID FL63ACNS0013
KNApSAcK_ID C00008873
NAME Catechin 3'-O-gallate
CAS_RN 110801-35-9
FORMULA C22H18O10
EXACTMASS 442.089996796
AVERAGEMASS 442.37232000000006
SMILES c(c4)c(cc(c(O)4)OC(=O)c(c3)cc(O)c(O)c(O)3)C(C(O)2)Oc(c1C2)cc(cc1O)O
M END
