Mol:FL63BDNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 25 0 0 0 0 0 0 0 0999 V2000 | + | 23 25 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8645 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8645 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8645 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8645 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3260 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3260 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7875 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7875 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7875 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7875 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3260 0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3260 0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2489 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2489 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2896 -0.7665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.2896 -0.7665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.2896 -0.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.2896 -0.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.2489 0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2489 0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4027 0.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4027 0.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8006 -1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8006 -1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7691 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7691 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3138 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3138 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8586 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8586 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8586 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8586 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3138 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3138 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7691 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7691 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8586 0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8586 0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7713 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7713 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0569 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0569 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5859 1.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5859 1.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0169 2.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0169 2.5476 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 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 17 22 1 0 0 0 0 | + | 17 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 22 23 | + | M SAL 2 2 22 23 |
| − | M SBL 2 1 24 | + | M SBL 2 1 24 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 24 1.5859 1.6453 | + | M SVB 2 24 1.5859 1.6453 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 22 | + | M SBL 1 1 22 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 22 -1.7713 -1.2328 | + | M SVB 1 22 -1.7713 -1.2328 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63BDNS0001 | + | ID FL63BDNS0001 |
| − | KNApSAcK_ID C00008811 | + | KNApSAcK_ID C00008811 |
| − | NAME Epicatechin 5,3'-dimethyl ether | + | NAME Epicatechin 5,3'-dimethyl ether |
| − | CAS_RN 97914-18-6 | + | CAS_RN 97914-18-6 |
| − | FORMULA C17H18O6 | + | FORMULA C17H18O6 |
| − | EXACTMASS 318.110338308 | + | EXACTMASS 318.110338308 |
| − | AVERAGEMASS 318.32122 | + | AVERAGEMASS 318.32122 |
| − | SMILES COc(c(O)3)cc(cc3)[C@@H](O1)[C@H](O)Cc(c(OC)2)c(cc(O)c2)1 | + | SMILES COc(c(O)3)cc(cc3)[C@@H](O1)[C@H](O)Cc(c(OC)2)c(cc(O)c2)1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-1.8645 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -0.7665 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2896 -0.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2489 0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 0.1661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 -1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 1.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0169 2.5476 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
16 19 1 0 0 0 0
3 20 1 0 0 0 0
20 21 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 1.5859 1.6453
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 -1.7713 -1.2328
S SKP 8
ID FL63BDNS0001
KNApSAcK_ID C00008811
NAME Epicatechin 5,3'-dimethyl ether
CAS_RN 97914-18-6
FORMULA C17H18O6
EXACTMASS 318.110338308
AVERAGEMASS 318.32122
SMILES COc(c(O)3)cc(cc3)[C@@H](O1)[C@H](O)Cc(c(OC)2)c(cc(O)c2)1
M END
