Mol:FL63AGNS0008
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -3.4340 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4340 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4340 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4340 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8955 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8955 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3570 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3570 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3570 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3570 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8955 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8955 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8185 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8185 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2799 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2799 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2799 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2799 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8185 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8185 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9723 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9723 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7690 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7690 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8004 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8004 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2557 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2557 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2890 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2890 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2890 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2890 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2557 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2557 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8004 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8004 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8955 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8955 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8332 1.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8332 1.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2557 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2557 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8332 -0.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8332 -0.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5847 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5847 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5847 -1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5847 -1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3360 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3360 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8815 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8815 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4269 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4269 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4269 0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4269 0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8815 0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8815 0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3360 0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3360 0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8815 1.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8815 1.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9723 0.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9723 0.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9723 -0.4994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9723 -0.4994 0.0000 O 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 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 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 17 21 1 0 0 0 0 | + | 17 21 1 0 0 0 0 |
| − | 15 22 1 0 0 0 0 | + | 15 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 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 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 30 25 1 0 0 0 0 | + | 30 25 1 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
| − | 27 33 1 0 0 0 0 | + | 27 33 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63AGNS0008 | + | ID FL63AGNS0008 |
| − | KNApSAcK_ID C00008886 | + | KNApSAcK_ID C00008886 |
| − | NAME Gallocatechin 3'-O-gallate | + | NAME Gallocatechin 3'-O-gallate |
| − | CAS_RN 142784-33-6 | + | CAS_RN 142784-33-6 |
| − | FORMULA C22H18O11 | + | FORMULA C22H18O11 |
| − | EXACTMASS 458.084911418 | + | EXACTMASS 458.084911418 |
| − | AVERAGEMASS 458.37172000000004 | + | AVERAGEMASS 458.37172000000004 |
| − | SMILES Oc(c(O)4)cc(cc(O)4)C(Oc(c1)c(O)c(O)cc(C(C(O)3)Oc(c2C3)cc(cc2O)O)1)=O | + | SMILES Oc(c(O)4)cc(cc(O)4)C(Oc(c1)c(O)c(O)cc(C(C(O)3)Oc(c2C3)cc(cc2O)O)1)=O |
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
-3.4340 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3570 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7690 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2890 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 1.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8332 -0.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 -0.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5847 -1.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 -0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4269 0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 1.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 0.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 -0.4994 0.0000 O 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 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
3 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
15 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 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 29 1 0 0 0 0
29 30 2 0 0 0 0
30 25 1 0 0 0 0
29 31 1 0 0 0 0
28 32 1 0 0 0 0
27 33 1 0 0 0 0
S SKP 8
ID FL63AGNS0008
KNApSAcK_ID C00008886
NAME Gallocatechin 3'-O-gallate
CAS_RN 142784-33-6
FORMULA C22H18O11
EXACTMASS 458.084911418
AVERAGEMASS 458.37172000000004
SMILES Oc(c(O)4)cc(cc(O)4)C(Oc(c1)c(O)c(O)cc(C(C(O)3)Oc(c2C3)cc(cc2O)O)1)=O
M END
