Mol:FL63DCNS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 24 27 0 0 0 0 0 0 0 0999 V2000 | + | 24 27 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1669 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1669 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1669 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1669 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6283 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6283 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0898 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0898 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0898 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0898 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6283 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6283 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5513 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5513 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0128 -0.4817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.0128 -0.4817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.0128 0.1401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.0128 0.1401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.5513 0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5513 0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4982 -0.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4982 -0.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4668 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4668 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0115 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0115 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5562 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5562 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5562 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5562 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0115 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0115 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4668 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4668 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1544 0.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1544 0.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5241 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5241 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1544 1.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1544 1.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5241 0.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5241 0.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0240 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0240 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0737 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0737 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3592 -1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3592 -1.3605 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 |
| − | 8 11 1 6 0 0 0 | + | 8 11 1 6 0 0 0 |
| − | 9 12 1 6 0 0 0 | + | 9 12 1 6 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 3 23 1 0 0 0 0 | + | 3 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 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 23 24 | + | M SAL 2 2 23 24 |
| − | M SBL 2 1 26 | + | M SBL 2 1 26 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 26 -2.0737 -0.948 | + | M SVB 2 26 -2.0737 -0.948 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 24 | + | M SBL 1 1 24 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 24 -2.5241 0.7589 | + | M SVB 1 24 -2.5241 0.7589 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63DCNS0001 | + | ID FL63DCNS0001 |
| − | KNApSAcK_ID C00008829 | + | KNApSAcK_ID C00008829 |
| − | NAME 3',4'-Methylenedioxy epicatechin 5,7-dimethyl ether | + | NAME 3',4'-Methylenedioxy epicatechin 5,7-dimethyl ether |
| − | CAS_RN 87562-72-9 | + | CAS_RN 87562-72-9 |
| − | FORMULA C18H18O6 | + | FORMULA C18H18O6 |
| − | EXACTMASS 330.110338308 | + | EXACTMASS 330.110338308 |
| − | AVERAGEMASS 330.33191999999997 | + | AVERAGEMASS 330.33191999999997 |
| − | SMILES c(c41)(OCO4)ccc([C@@H](O2)[C@H](O)Cc(c(OC)3)c2cc(OC)c3)c1 | + | SMILES c(c41)(OCO4)ccc([C@@H](O2)[C@H](O)Cc(c(OC)3)c2cc(OC)c3)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
24 27 0 0 0 0 0 0 0 0999 V2000
-2.1669 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1669 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0898 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 -0.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0128 -0.4817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0128 0.1401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5513 0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 -0.7767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5562 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0115 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4668 1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 0.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 1.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 0.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 -1.3605 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
8 11 1 6 0 0 0
9 12 1 6 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 15 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
3 23 1 0 0 0 0
23 24 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 26
M SMT 2 OCH3
M SVB 2 26 -2.0737 -0.948
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 -2.5241 0.7589
S SKP 8
ID FL63DCNS0001
KNApSAcK_ID C00008829
NAME 3',4'-Methylenedioxy epicatechin 5,7-dimethyl ether
CAS_RN 87562-72-9
FORMULA C18H18O6
EXACTMASS 330.110338308
AVERAGEMASS 330.33191999999997
SMILES c(c41)(OCO4)ccc([C@@H](O2)[C@H](O)Cc(c(OC)3)c2cc(OC)c3)c1
M END
