Mol:FL63DDNS0001
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 26 0 0 0 0 0 0 0 0999 V2000 | + | 24 26 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9550 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9550 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9550 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9550 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4165 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4165 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8780 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8780 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8780 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8780 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4165 0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4165 0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3394 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3394 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1991 -0.7665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.1991 -0.7665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.1991 -0.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.1991 -0.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.3394 0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3394 0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7101 -1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7101 -1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6786 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6786 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2233 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2233 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7681 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7681 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7681 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7681 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2233 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2233 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6786 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6786 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7681 0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7681 0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3122 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3122 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8121 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8121 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8618 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8618 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1474 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1474 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4954 1.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4954 1.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9264 2.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9264 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 |
| − | 8 11 1 1 0 0 0 | + | 8 11 1 1 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 3 21 1 0 0 0 0 | + | 3 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 16 23 1 0 0 0 0 | + | 16 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 23 24 | + | M SAL 3 2 23 24 |
| − | M SBL 3 1 25 | + | M SBL 3 1 25 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 25 1.4954 1.6453 | + | M SVB 3 25 1.4954 1.6453 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 21 22 | + | M SAL 2 2 21 22 |
| − | M SBL 2 1 23 | + | M SBL 2 1 23 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 23 -1.8618 -1.2328 | + | M SVB 2 23 -1.8618 -1.2328 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 19 20 | + | M SAL 1 2 19 20 |
| − | M SBL 1 1 21 | + | M SBL 1 1 21 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 21 -2.3122 0.4741 | + | M SVB 1 21 -2.3122 0.4741 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63DDNS0001 | + | ID FL63DDNS0001 |
| − | KNApSAcK_ID C00008814 | + | KNApSAcK_ID C00008814 |
| − | NAME Catechin 5,7,3'-trimethyl ether | + | NAME Catechin 5,7,3'-trimethyl ether |
| − | CAS_RN 105330-62-9 | + | CAS_RN 105330-62-9 |
| − | FORMULA C18H20O6 | + | FORMULA C18H20O6 |
| − | EXACTMASS 332.125988372 | + | EXACTMASS 332.125988372 |
| − | AVERAGEMASS 332.3478 | + | AVERAGEMASS 332.3478 |
| − | SMILES O(c23)[C@@H]([C@@H](O)Cc(c(OC)cc(OC)c3)2)c(c1)cc(OC)c(O)c1 | + | SMILES O(c23)[C@@H]([C@@H](O)Cc(c(OC)cc(OC)c3)2)c(c1)cc(OC)c(O)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 26 0 0 0 0 0 0 0 0999 V2000
-1.9550 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 -0.7665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1991 -0.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3394 0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2233 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 0.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 0.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8121 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1474 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4954 1.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 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
8 11 1 1 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
15 18 1 0 0 0 0
1 19 1 0 0 0 0
19 20 1 0 0 0 0
3 21 1 0 0 0 0
21 22 1 0 0 0 0
16 23 1 0 0 0 0
23 24 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 23 24
M SBL 3 1 25
M SMT 3 OCH3
M SVB 3 25 1.4954 1.6453
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 -1.8618 -1.2328
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 -2.3122 0.4741
S SKP 8
ID FL63DDNS0001
KNApSAcK_ID C00008814
NAME Catechin 5,7,3'-trimethyl ether
CAS_RN 105330-62-9
FORMULA C18H20O6
EXACTMASS 332.125988372
AVERAGEMASS 332.3478
SMILES O(c23)[C@@H]([C@@H](O)Cc(c(OC)cc(OC)c3)2)c(c1)cc(OC)c(O)c1
M END
