Mol:FL7AAGGL0018
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 45 49 0 0 0 0 0 0 0 0999 V2000 | + | 45 49 0 0 0 0 0 0 0 0999 V2000 |
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| − | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
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| − | 41 42 2 0 0 0 0 | + | 41 42 2 0 0 0 0 |
| − | 42 37 1 0 0 0 0 | + | 42 37 1 0 0 0 0 |
| − | 40 43 1 0 0 0 0 | + | 40 43 1 0 0 0 0 |
| − | 13 44 1 0 0 0 0 | + | 13 44 1 0 0 0 0 |
| − | 41 45 1 0 0 0 0 | + | 41 45 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAGGL0018 | + | ID FL7AAGGL0018 |
| − | KNApSAcK_ID C00006879 | + | KNApSAcK_ID C00006879 |
| − | NAME Delphinidin 3-caffeylglucoside | + | NAME Delphinidin 3-caffeylglucoside |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C30H27O15 | + | FORMULA C30H27O15 |
| − | EXACTMASS 627.134995194 | + | EXACTMASS 627.134995194 |
| − | AVERAGEMASS 627.52638 | + | AVERAGEMASS 627.52638 |
| − | SMILES c(c1)(c(c(cc1c([o+1]5)c(cc(c45)c(cc(c4)O)O)OC(C(O)2)OC(COC(=O)C=Cc(c3)ccc(O)c3O)C(C2O)O)O)O)O | + | SMILES c(c1)(c(c(cc1c([o+1]5)c(cc(c45)c(cc(c4)O)O)OC(C(O)2)OC(COC(=O)C=Cc(c3)ccc(O)c3O)C(C2O)O)O)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/
45 49 0 0 0 0 0 0 0 0999 V2000
-4.4628 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9065 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7939 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5476 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1145 2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9975 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6017 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 -2.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 -1.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 -3.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4098 -2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4954 -2.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0189 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0193 1.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4095 -1.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 37 1 0 0 0 0
40 43 1 0 0 0 0
13 44 1 0 0 0 0
41 45 1 0 0 0 0
S SKP 8
ID FL7AAGGL0018
KNApSAcK_ID C00006879
NAME Delphinidin 3-caffeylglucoside
CAS_RN -
FORMULA C30H27O15
EXACTMASS 627.134995194
AVERAGEMASS 627.52638
SMILES c(c1)(c(c(cc1c([o+1]5)c(cc(c45)c(cc(c4)O)O)OC(C(O)2)OC(COC(=O)C=Cc(c3)ccc(O)c3O)C(C2O)O)O)O)O
M END
