Mol:FL63ACNS0005
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 |
| − | -2.0952 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0952 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0952 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0952 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5566 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5566 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0181 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0181 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0181 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0181 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5566 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5566 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4796 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4796 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0590 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0590 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0590 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0590 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4796 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4796 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6334 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6334 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5699 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5699 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5385 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5385 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0832 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0832 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6279 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6279 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6279 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6279 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0832 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0832 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5385 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5385 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2261 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2261 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5566 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5566 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5699 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5699 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1588 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1588 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0541 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0541 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0541 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0541 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5806 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5806 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1071 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1071 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1071 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1071 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5806 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5806 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6334 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6334 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6334 -2.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6334 -2.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5806 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5806 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0832 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0832 2.7211 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 |
| − | 12 21 1 0 0 0 0 | + | 12 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 17 32 1 0 0 0 0 | + | 17 32 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0005 | + | ID FL63ACNS0005 |
| − | KNApSAcK_ID C00008865 | + | KNApSAcK_ID C00008865 |
| − | NAME Catechin 3-O-gallate | + | NAME Catechin 3-O-gallate |
| − | CAS_RN 25615-05-8 | + | CAS_RN 25615-05-8 |
| − | FORMULA C22H18O10 | + | FORMULA C22H18O10 |
| − | EXACTMASS 442.089996796 | + | EXACTMASS 442.089996796 |
| − | AVERAGEMASS 442.37232000000006 | + | AVERAGEMASS 442.37232000000006 |
| − | SMILES Oc(c(O)1)cc(C(=O)OC(C3)C(Oc(c4)c3c(O)cc(O)4)c(c2)ccc(c2O)O)cc(O)1 | + | SMILES Oc(c(O)1)cc(C(=O)OC(C3)C(Oc(c4)c3c(O)cc(O)4)c(c2)ccc(c2O)O)cc(O)1 |
M END | M END | ||
| − | |||
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
-2.0952 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4796 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4796 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5699 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5385 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2261 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5699 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6334 -2.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 2.7211 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
12 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 23 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
25 31 1 0 0 0 0
17 32 1 0 0 0 0
S SKP 8
ID FL63ACNS0005
KNApSAcK_ID C00008865
NAME Catechin 3-O-gallate
CAS_RN 25615-05-8
FORMULA C22H18O10
EXACTMASS 442.089996796
AVERAGEMASS 442.37232000000006
SMILES Oc(c(O)1)cc(C(=O)OC(C3)C(Oc(c4)c3c(O)cc(O)4)c(c2)ccc(c2O)O)cc(O)1
M END
