Mol:FL63AGNS0014
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
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| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 24 26 2 0 0 0 0 | + | 24 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 24 1 0 0 0 0 | + | 30 24 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 |
| − | 29 33 1 0 0 0 0 | + | 29 33 1 0 0 0 0 |
| − | 21 34 1 0 0 0 0 | + | 21 34 1 0 0 0 0 |
| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 36 37 2 0 0 0 0 | + | 36 37 2 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
| − | 41 36 1 0 0 0 0 | + | 41 36 1 0 0 0 0 |
| − | 40 42 1 0 0 0 0 | + | 40 42 1 0 0 0 0 |
| − | 39 43 1 0 0 0 0 | + | 39 43 1 0 0 0 0 |
| − | 38 44 1 0 0 0 0 | + | 38 44 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63AGNS0014 | + | ID FL63AGNS0014 |
| − | KNApSAcK_ID C00008892 | + | KNApSAcK_ID C00008892 |
| − | NAME Gallocatechin 7,4'-di-O-gallate | + | NAME Gallocatechin 7,4'-di-O-gallate |
| − | CAS_RN 142784-36-9 | + | CAS_RN 142784-36-9 |
| − | FORMULA C29H22O15 | + | FORMULA C29H22O15 |
| − | EXACTMASS 610.095870034 | + | EXACTMASS 610.095870034 |
| − | AVERAGEMASS 610.4759799999999 | + | AVERAGEMASS 610.4759799999999 |
| − | SMILES C(c(c5)cc(c(O)c5O)O)(Oc(c4)cc(c(c41)CC(O)C(c(c3)cc(O)c(c3O)OC(c(c2)cc(c(c2O)O)O)=O)O1)O)=O | + | SMILES C(c(c5)cc(c(O)c5O)O)(Oc(c4)cc(c(c41)CC(O)C(c(c3)cc(O)c(c3O)OC(c(c2)cc(c(c2O)O)O)=O)O1)O)=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/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.2800 -1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2800 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 -1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 -2.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -1.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 -0.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 -0.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 -0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 -1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 -0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 -2.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 0.6843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2960 -2.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 0.0556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 -1.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4294 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9641 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 -1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 0.6898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4987 0.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4987 -1.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 0.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0272 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 2.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6123 2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 2.7187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 2.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
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16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
16 19 1 0 0 0 0
8 20 1 1 0 0 0
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11 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
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28 29 1 0 0 0 0
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30 24 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
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36 37 2 0 0 0 0
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39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 36 1 0 0 0 0
40 42 1 0 0 0 0
39 43 1 0 0 0 0
38 44 1 0 0 0 0
S SKP 8
ID FL63AGNS0014
KNApSAcK_ID C00008892
NAME Gallocatechin 7,4'-di-O-gallate
CAS_RN 142784-36-9
FORMULA C29H22O15
EXACTMASS 610.095870034
AVERAGEMASS 610.4759799999999
SMILES C(c(c5)cc(c(O)c5O)O)(Oc(c4)cc(c(c41)CC(O)C(c(c3)cc(O)c(c3O)OC(c(c2)cc(c(c2O)O)O)=O)O1)O)=O
M END
