Mol:FL63ACNS0022
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 33 0 0 0 0 0 0 0 0999 V2000 | + | 30 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.2456 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2456 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2456 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2456 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7070 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7070 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1685 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1685 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1685 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1685 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7070 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7070 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6300 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6300 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0915 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0915 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0915 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0915 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6300 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6300 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7838 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7838 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3881 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3881 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9328 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9328 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4775 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4775 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4775 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4775 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9328 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9328 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3881 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3881 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9328 2.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9328 2.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3304 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3304 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0217 1.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0217 1.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3304 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3304 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0923 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0923 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9966 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9966 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9966 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9966 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5925 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5925 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1884 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1884 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1884 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1884 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5925 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5925 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7838 -2.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7838 -2.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7070 -0.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7070 -0.6554 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 |
| − | 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 |
| − | 16 18 1 0 0 0 0 | + | 16 18 1 0 0 0 0 |
| − | 8 19 1 6 0 0 0 | + | 8 19 1 6 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 19 21 1 0 0 0 0 | + | 19 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 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 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0022 | + | ID FL63ACNS0022 |
| − | KNApSAcK_ID C00008896 | + | KNApSAcK_ID C00008896 |
| − | NAME Epicatechin 3-O-p-hydroxybenzoate | + | NAME Epicatechin 3-O-p-hydroxybenzoate |
| − | CAS_RN 108907-45-5 | + | CAS_RN 108907-45-5 |
| − | FORMULA C22H18O8 | + | FORMULA C22H18O8 |
| − | EXACTMASS 410.100167552 | + | EXACTMASS 410.100167552 |
| − | AVERAGEMASS 410.37352000000004 | + | AVERAGEMASS 410.37352000000004 |
| − | SMILES C(C2)(OC(=O)c(c4)ccc(c4)O)C(Oc(c3)c2c(O)cc(O)3)c(c1)ccc(c1O)O | + | SMILES C(C2)(OC(=O)c(c4)ccc(c4)O)C(Oc(c3)c2c(O)cc(O)3)c(c1)ccc(c1O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
-2.2456 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2456 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1685 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0915 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0915 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6300 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3881 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9328 2.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 1.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0923 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9966 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 -2.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 -0.6554 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
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
16 18 1 0 0 0 0
8 19 1 6 0 0 0
15 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 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 23 1 0 0 0 0
26 29 1 0 0 0 0
3 30 1 0 0 0 0
S SKP 8
ID FL63ACNS0022
KNApSAcK_ID C00008896
NAME Epicatechin 3-O-p-hydroxybenzoate
CAS_RN 108907-45-5
FORMULA C22H18O8
EXACTMASS 410.100167552
AVERAGEMASS 410.37352000000004
SMILES C(C2)(OC(=O)c(c4)ccc(c4)O)C(Oc(c3)c2c(O)cc(O)3)c(c1)ccc(c1O)O
M END
