Mol:FL63ACNS0018
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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| − | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
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| − | 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 |
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| − | 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 FL63ACNS0018 | + | ID FL63ACNS0018 |
| − | KNApSAcK_ID C00008878 | + | KNApSAcK_ID C00008878 |
| − | NAME Catechin 5,3'-di-O-gallate | + | NAME Catechin 5,3'-di-O-gallate |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C29H22O14 | + | FORMULA C29H22O14 |
| − | EXACTMASS 594.100955412 | + | EXACTMASS 594.100955412 |
| − | AVERAGEMASS 594.47658 | + | AVERAGEMASS 594.47658 |
| − | SMILES O=C(Oc(c25)cc(O)cc2OC(C(O)C5)c(c3)ccc(c3OC(c(c4)cc(O)c(c(O)4)O)=O)O)c(c1)cc(c(c1O)O)O | + | SMILES O=C(Oc(c25)cc(O)cc2OC(C(O)C5)c(c3)ccc(c3OC(c(c4)cc(O)c(c(O)4)O)=O)O)c(c1)cc(c(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
-1.8310 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 1.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3231 1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 1.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 1.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 0.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 2.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8026 1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0358 -0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0358 0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5075 0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5633 0.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5633 -0.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5075 -1.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 2.2761 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
8 12 1 1 0 0 0
9 13 1 6 0 0 0
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27 22 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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31 32 1 0 0 0 0
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35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
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 FL63ACNS0018
KNApSAcK_ID C00008878
NAME Catechin 5,3'-di-O-gallate
CAS_RN -
FORMULA C29H22O14
EXACTMASS 594.100955412
AVERAGEMASS 594.47658
SMILES O=C(Oc(c25)cc(O)cc2OC(C(O)C5)c(c3)ccc(c3OC(c(c4)cc(O)c(c(O)4)O)=O)O)c(c1)cc(c(c1O)O)O
M END
