Mol:FL63ACNS0024
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 34 0 0 0 0 0 0 0 0999 V2000 | + | 31 34 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9479 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9479 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9479 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9479 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4093 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4093 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8708 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8708 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8708 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8708 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4093 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4093 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3323 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3323 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2062 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2062 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2062 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2062 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3323 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3323 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4861 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4861 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6858 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6858 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2305 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2305 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7752 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7752 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7752 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7752 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2305 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2305 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6858 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6858 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2305 2.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2305 2.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6281 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6281 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3194 1.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3194 1.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6281 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6281 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2054 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2054 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2943 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2943 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2943 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2943 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8902 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8902 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4861 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4861 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4861 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4861 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8902 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8902 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6440 -1.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6440 -1.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8902 -0.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8902 -0.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4093 -0.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4093 -0.8317 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 1 0 0 0 | + | 8 19 1 1 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 1 0 0 0 0 | + | 23 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 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 28 30 2 0 0 0 0 | + | 28 30 2 0 0 0 0 |
| − | 3 31 1 0 0 0 0 | + | 3 31 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0024 | + | ID FL63ACNS0024 |
| − | KNApSAcK_ID C00008898 | + | KNApSAcK_ID C00008898 |
| − | NAME Catechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate) | + | NAME Catechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate) |
| − | CAS_RN 99257-76-8 | + | CAS_RN 99257-76-8 |
| − | FORMULA C22H20O9 | + | FORMULA C22H20O9 |
| − | EXACTMASS 428.11073223799997 | + | EXACTMASS 428.11073223799997 |
| − | AVERAGEMASS 428.3888 | + | AVERAGEMASS 428.3888 |
| − | SMILES c(c1)(O)cc(O3)c(CC(C3c(c4)ccc(c4O)O)OC(=O)C(O)(C=2)C(=O)CCC2)c(O)1 | + | SMILES c(c1)(O)cc(O3)c(CC(C3c(c4)ccc(c4O)O)OC(=O)C(O)(C=2)C(=O)CCC2)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/
31 34 0 0 0 0 0 0 0 0999 V2000
-1.9479 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8708 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4861 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7752 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 2.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 1.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6281 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6440 -1.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 -0.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -0.8317 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 1 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 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 2 0 0 0 0
3 31 1 0 0 0 0
S SKP 8
ID FL63ACNS0024
KNApSAcK_ID C00008898
NAME Catechin 3-O-(1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)
CAS_RN 99257-76-8
FORMULA C22H20O9
EXACTMASS 428.11073223799997
AVERAGEMASS 428.3888
SMILES c(c1)(O)cc(O3)c(CC(C3c(c4)ccc(c4O)O)OC(=O)C(O)(C=2)C(=O)CCC2)c(O)1
M END
