Mol:FL63ACNS0012
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5207 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5207 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5207 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5207 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0179 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0179 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5564 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5564 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5564 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5564 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0179 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0179 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0949 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0949 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6334 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6334 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6334 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6334 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0949 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0949 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0589 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0589 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1444 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1444 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1130 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1130 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6577 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6577 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2024 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2024 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2024 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2024 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6577 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6577 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1130 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1130 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8006 0.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8006 0.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0179 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0179 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6577 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6577 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6774 -0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6774 -0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6774 -0.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6774 -0.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2954 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2954 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2954 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2954 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7973 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7973 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2993 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2993 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2993 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2993 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7973 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7973 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7973 1.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7973 1.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8006 1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8006 1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8006 -0.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8006 -0.1262 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 |
| − | 19 16 1 0 0 0 0 | + | 19 16 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 17 21 1 0 0 0 0 | + | 17 21 1 0 0 0 0 |
| − | 11 22 1 0 0 0 0 | + | 11 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 24 25 2 0 0 0 0 | + | 24 25 2 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 2 0 0 0 0 | + | 26 27 2 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0012 | + | ID FL63ACNS0012 |
| − | KNApSAcK_ID C00008872 | + | KNApSAcK_ID C00008872 |
| − | NAME Catechin 7-O-gallate | + | NAME Catechin 7-O-gallate |
| − | CAS_RN 89702-01-2 | + | CAS_RN 89702-01-2 |
| − | FORMULA C22H18O10 | + | FORMULA C22H18O10 |
| − | EXACTMASS 442.089996796 | + | EXACTMASS 442.089996796 |
| − | AVERAGEMASS 442.37232000000006 | + | AVERAGEMASS 442.37232000000006 |
| − | SMILES C(C3O)c(c(OC3c(c4)ccc(c4O)O)1)c(O)cc(OC(=O)c(c2)cc(O)c(O)c(O)2)c1 | + | SMILES C(C3O)c(c(OC3c(c4)ccc(c4O)O)1)c(O)cc(OC(=O)c(c2)cc(O)c(O)c(O)2)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/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.5207 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0179 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0179 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 0.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 0.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0179 -1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 1.7015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6774 -0.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6774 -0.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2954 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2993 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2993 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 -0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 1.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -0.1262 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
19 16 1 0 0 0 0
3 20 1 0 0 0 0
17 21 1 0 0 0 0
11 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 24 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
S SKP 8
ID FL63ACNS0012
KNApSAcK_ID C00008872
NAME Catechin 7-O-gallate
CAS_RN 89702-01-2
FORMULA C22H18O10
EXACTMASS 442.089996796
AVERAGEMASS 442.37232000000006
SMILES C(C3O)c(c(OC3c(c4)ccc(c4O)O)1)c(O)cc(OC(=O)c(c2)cc(O)c(O)c(O)2)c1
M END
