Mol:FL63AGNS0004
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 |
| − | -2.1972 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1972 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1972 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1972 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6587 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6587 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1202 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1202 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1202 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1202 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6587 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6587 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5817 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5817 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0431 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0431 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0431 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0431 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5817 1.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5817 1.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7355 1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7355 1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4678 -0.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4678 -0.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4364 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4364 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9811 0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9811 0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5258 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5258 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5258 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5258 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9811 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9811 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4364 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4364 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6587 -0.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6587 -0.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0700 2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0700 2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9811 2.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9811 2.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0700 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0700 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4678 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4678 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0145 -0.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0145 -0.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9775 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9775 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9775 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9775 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5636 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5636 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1496 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1496 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1496 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1496 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5636 -0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5636 -0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7355 -0.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7355 -0.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5636 -2.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5636 -2.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7355 -1.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7355 -1.9940 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 |
| − | 12 23 1 0 0 0 0 | + | 12 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 |
| − | 27 32 1 0 0 0 0 | + | 27 32 1 0 0 0 0 |
| − | 28 33 1 0 0 0 0 | + | 28 33 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63AGNS0004 | + | ID FL63AGNS0004 |
| − | KNApSAcK_ID C00008882 | + | KNApSAcK_ID C00008882 |
| − | NAME Gallocatechin 3-O-gallate | + | NAME Gallocatechin 3-O-gallate |
| − | CAS_RN 5127-64-0 | + | CAS_RN 5127-64-0 |
| − | FORMULA C22H18O11 | + | FORMULA C22H18O11 |
| − | EXACTMASS 458.084911418 | + | EXACTMASS 458.084911418 |
| − | AVERAGEMASS 458.37172000000004 | + | AVERAGEMASS 458.37172000000004 |
| − | SMILES Oc(c(O)1)cc(C(=O)OC(C2)C(c(c4)cc(O)c(O)c(O)4)Oc(c3)c2c(O)cc(O)3)cc(O)1 | + | SMILES Oc(c(O)1)cc(C(=O)OC(C2)C(c(c4)cc(O)c(O)c(O)4)Oc(c3)c2c(O)cc(O)3)cc(O)1 |
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
-2.1972 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 1.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7355 1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 -0.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5258 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 -0.7323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 2.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 2.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4678 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0145 -0.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5636 -1.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 -1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 -0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5636 -0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 -0.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5636 -2.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 -1.9940 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
12 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
27 32 1 0 0 0 0
28 33 1 0 0 0 0
S SKP 8
ID FL63AGNS0004
KNApSAcK_ID C00008882
NAME Gallocatechin 3-O-gallate
CAS_RN 5127-64-0
FORMULA C22H18O11
EXACTMASS 458.084911418
AVERAGEMASS 458.37172000000004
SMILES Oc(c(O)1)cc(C(=O)OC(C2)C(c(c4)cc(O)c(O)c(O)4)Oc(c3)c2c(O)cc(O)3)cc(O)1
M END
