Mol:FL63ACNS0010
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2738 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2738 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2738 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2738 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7352 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7352 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1967 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1967 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1967 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1967 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7352 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7352 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6582 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6582 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1197 0.2506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.1197 0.2506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.1197 0.8724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.1197 0.8724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.6582 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6582 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8120 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8120 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3913 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3913 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3599 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3599 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9046 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9046 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4493 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4493 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4493 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4493 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9046 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9046 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3599 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3599 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0475 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0475 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7352 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7352 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3913 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3913 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0198 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0198 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8754 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8754 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8754 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8754 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4019 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4019 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9284 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9284 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9284 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9284 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4019 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4019 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4548 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4548 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4019 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4019 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9046 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9046 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7944 -2.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7944 -2.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6605 -2.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6605 -2.8093 0.0000 C 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 6 0 0 0 | + | 8 12 1 6 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 |
| − | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
| − | 17 31 1 0 0 0 0 | + | 17 31 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 2.0975 -2.0157 | + | M SVB 1 35 2.0975 -2.0157 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0010 | + | ID FL63ACNS0010 |
| − | KNApSAcK_ID C00008870 | + | KNApSAcK_ID C00008870 |
| − | NAME Epicatechin 3-O-(4-O-methylgallate) | + | NAME Epicatechin 3-O-(4-O-methylgallate) |
| − | CAS_RN 108907-44-4 | + | CAS_RN 108907-44-4 |
| − | FORMULA C23H20O10 | + | FORMULA C23H20O10 |
| − | EXACTMASS 456.10564686 | + | EXACTMASS 456.10564686 |
| − | AVERAGEMASS 456.3989 | + | AVERAGEMASS 456.3989 |
| − | SMILES c(c1)(O)cc(O2)c(C[C@@H](OC(c(c4)cc(c(OC)c(O)4)O)=O)[C@H]2c(c3)ccc(c3O)O)c(O)1 | + | SMILES c(c1)(O)cc(O2)c(C[C@@H](OC(c(c4)cc(c(OC)c(O)4)O)=O)[C@H]2c(c3)ccc(c3O)O)c(O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-2.2738 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1967 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6582 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 0.2506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1197 0.8724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6582 1.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 1.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 -0.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3599 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0475 1.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 -0.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -1.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -2.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 -1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 -1.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4548 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 2.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 -2.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6605 -2.8093 0.0000 C 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 6 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
25 30 1 0 0 0 0
17 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 2.0975 -2.0157
S SKP 8
ID FL63ACNS0010
KNApSAcK_ID C00008870
NAME Epicatechin 3-O-(4-O-methylgallate)
CAS_RN 108907-44-4
FORMULA C23H20O10
EXACTMASS 456.10564686
AVERAGEMASS 456.3989
SMILES c(c1)(O)cc(O2)c(C[C@@H](OC(c(c4)cc(c(OC)c(O)4)O)=O)[C@H]2c(c3)ccc(c3O)O)c(O)1
M END
