Mol:FL63CENS0001
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 |
| − | -2.3122 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3122 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3122 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3122 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7737 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7737 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2352 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2352 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2352 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2352 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7737 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7737 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6967 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6967 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1581 -0.7691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.1581 -0.7691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.1581 -0.1472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.1581 -0.1472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.6967 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6967 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7737 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7737 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3528 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3528 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3214 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3214 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8661 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8661 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4108 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4108 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4108 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4108 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8661 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8661 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3214 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3214 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8661 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8661 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6695 0.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6695 0.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1696 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1696 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9550 1.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9550 1.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6695 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6695 0.6603 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 |
| − | 3 11 1 0 0 0 0 | + | 3 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 |
| − | 17 19 1 0 0 0 0 | + | 17 19 1 0 0 0 0 |
| − | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 16 22 1 0 0 0 0 | + | 16 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 1.955 1.0728 | + | M SVB 2 24 1.955 1.0728 |
| − | 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 -2.6695 0.4715 | + | M SVB 1 22 -2.6695 0.4715 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63CENS0001 | + | ID FL63CENS0001 |
| − | KNApSAcK_ID C00008812 | + | KNApSAcK_ID C00008812 |
| − | NAME Catechin 7,4'-dimethyl ether | + | NAME Catechin 7,4'-dimethyl ether |
| − | CAS_RN 105330-66-3 | + | CAS_RN 105330-66-3 |
| − | FORMULA C17H18O6 | + | FORMULA C17H18O6 |
| − | EXACTMASS 318.110338308 | + | EXACTMASS 318.110338308 |
| − | AVERAGEMASS 318.32122 | + | AVERAGEMASS 318.32122 |
| − | SMILES COc(c1)cc(O2)c(C[C@H](O)[C@H]2c(c3)cc(O)c(OC)c3)c(O)1 | + | SMILES COc(c1)cc(O2)c(C[C@H](O)[C@H]2c(c3)cc(O)c(OC)c3)c(O)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
-2.3122 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2352 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6967 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1581 -0.7691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1581 -0.1472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6967 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6695 0.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 1.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 0.6603 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
3 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
17 19 1 0 0 0 0
1 20 1 0 0 0 0
20 21 1 0 0 0 0
16 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 1.955 1.0728
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 -2.6695 0.4715
S SKP 8
ID FL63CENS0001
KNApSAcK_ID C00008812
NAME Catechin 7,4'-dimethyl ether
CAS_RN 105330-66-3
FORMULA C17H18O6
EXACTMASS 318.110338308
AVERAGEMASS 318.32122
SMILES COc(c1)cc(O2)c(C[C@H](O)[C@H]2c(c3)cc(O)c(OC)c3)c(O)1
M END
