Mol:FL63ACNS0020
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
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| − | 27 21 1 0 0 0 0 | + | 27 21 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 15 31 1 0 0 0 0 | + | 15 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
| − | 33 35 2 0 0 0 0 | + | 33 35 2 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 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 33 1 0 0 0 0 | + | 39 33 1 0 0 0 0 |
| − | 38 40 1 0 0 0 0 | + | 38 40 1 0 0 0 0 |
| − | 37 41 1 0 0 0 0 | + | 37 41 1 0 0 0 0 |
| − | 36 42 1 0 0 0 0 | + | 36 42 1 0 0 0 0 |
| − | 16 43 1 0 0 0 0 | + | 16 43 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0020 | + | ID FL63ACNS0020 |
| − | KNApSAcK_ID C00008880 | + | KNApSAcK_ID C00008880 |
| − | NAME Catechin 7,3'-di-O-gallate | + | NAME Catechin 7,3'-di-O-gallate |
| − | CAS_RN 110784-26-4 | + | CAS_RN 110784-26-4 |
| − | FORMULA C29H22O14 | + | FORMULA C29H22O14 |
| − | EXACTMASS 594.100955412 | + | EXACTMASS 594.100955412 |
| − | AVERAGEMASS 594.47658 | + | AVERAGEMASS 594.47658 |
| − | SMILES O(c(c5)cc(c4c(O)5)OC(C(C4)O)c(c2)ccc(c2OC(c(c3)cc(O)c(c(O)3)O)=O)O)C(c(c1)cc(c(O)c1O)O)=O | + | SMILES O(c(c5)cc(c4c(O)5)OC(C(C4)O)c(c2)ccc(c2OC(c(c3)cc(O)c(c(O)3)O)=O)O)C(c(c1)cc(c(O)c1O)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/
43 47 0 0 0 0 0 0 0 0999 V2000
-1.5348 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5348 -0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 -0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 -0.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 -0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0808 0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0730 0.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 -0.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6436 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6436 1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -1.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1495 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1495 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7325 0.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 -0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -0.7066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2767 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -1.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -0.4123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -1.5903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -2.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 1.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6 1 1 0 0 0 0
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10 5 1 0 0 0 0
1 11 1 0 0 0 0
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27 21 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
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38 39 2 0 0 0 0
39 33 1 0 0 0 0
38 40 1 0 0 0 0
37 41 1 0 0 0 0
36 42 1 0 0 0 0
16 43 1 0 0 0 0
S SKP 8
ID FL63ACNS0020
KNApSAcK_ID C00008880
NAME Catechin 7,3'-di-O-gallate
CAS_RN 110784-26-4
FORMULA C29H22O14
EXACTMASS 594.100955412
AVERAGEMASS 594.47658
SMILES O(c(c5)cc(c4c(O)5)OC(C(C4)O)c(c2)ccc(c2OC(c(c3)cc(O)c(c(O)3)O)=O)O)C(c(c1)cc(c(O)c1O)O)=O
M END
