Mol:FL63ACNS0019
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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| − | 33 35 2 0 0 0 0 | + | 33 35 2 0 0 0 0 |
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| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
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| − | 40 34 1 0 0 0 0 | + | 40 34 1 0 0 0 0 |
| − | 39 41 1 0 0 0 0 | + | 39 41 1 0 0 0 0 |
| − | 38 42 1 0 0 0 0 | + | 38 42 1 0 0 0 0 |
| − | 37 43 1 0 0 0 0 | + | 37 43 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL63ACNS0019 | + | ID FL63ACNS0019 |
| − | KNApSAcK_ID C00008879 | + | KNApSAcK_ID C00008879 |
| − | NAME Catechin 5,4'-di-O-gallate | + | NAME Catechin 5,4'-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)cc(OC(C(C5)O)c(c4)cc(O)c(c4)OC(=O)c(c3)cc(O)c(O)c(O)3)2)c(c1)cc(c(c1O)O)O | + | SMILES O=C(Oc(c25)cc(O)cc(OC(C(C5)O)c(c4)cc(O)c(c4)OC(=O)c(c3)cc(O)c(O)c(O)3)2)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
-2.1391 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1391 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 0.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6773 0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5260 -0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4945 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1282 1.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 2.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 1.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 0.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 1.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3201 2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 2.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7677 3.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8714 1.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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27 22 1 0 0 0 0
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39 40 2 0 0 0 0
40 34 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
37 43 1 0 0 0 0
S SKP 8
ID FL63ACNS0019
KNApSAcK_ID C00008879
NAME Catechin 5,4'-di-O-gallate
CAS_RN -
FORMULA C29H22O14
EXACTMASS 594.100955412
AVERAGEMASS 594.47658
SMILES O=C(Oc(c25)cc(O)cc(OC(C(C5)O)c(c4)cc(O)c(c4)OC(=O)c(c3)cc(O)c(O)c(O)3)2)c(c1)cc(c(c1O)O)O
M END
