Mol:FL7AACCL0001
From Metabolomics.JP
(Difference between revisions)
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| − | 49 53 0 0 0 0 0 0 0 0999 V2000 | + | 49 53 0 0 0 0 0 0 0 0999 V2000 |
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| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
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| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 32 40 1 0 0 0 0 | + | 32 40 1 0 0 0 0 |
| − | 33 41 1 0 0 0 0 | + | 33 41 1 0 0 0 0 |
| − | 34 42 1 0 0 0 0 | + | 34 42 1 0 0 0 0 |
| − | 35 43 1 0 0 0 0 | + | 35 43 1 0 0 0 0 |
| − | 27 44 1 0 0 0 0 | + | 27 44 1 0 0 0 0 |
| − | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
| − | 44 46 1 0 0 0 0 | + | 44 46 1 0 0 0 0 |
| − | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
| − | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
| − | 47 49 2 0 0 0 0 | + | 47 49 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACDL0001 | + | ID FL7AACDL0001 |
| − | KNApSAcK_ID C00014765 | + | KNApSAcK_ID C00014765 |
| − | NAME Cyanidin 3-(6-malonylglucoside)-8-C-glucoside | + | NAME Cyanidin 3-(6-malonylglucoside)-8-C-glucoside |
| − | CAS_RN 617713-30-1 | + | CAS_RN 617713-30-1 |
| − | FORMULA C30H33O19 | + | FORMULA C30H33O19 |
| − | EXACTMASS 697.161603874 | + | EXACTMASS 697.161603874 |
| − | AVERAGEMASS 697.57162 | + | AVERAGEMASS 697.57162 |
| − | SMILES c(O)(c1)c(ccc1c(c2OC(C(O)5)OC(C(O)C5O)COC(CC(O)=O)=O)[o+1]c(c3C(C4O)OC(CO)C(O)C4O)c(c(O)cc3O)c2)O | + | SMILES c(O)(c1)c(ccc1c(c2OC(C(O)5)OC(C(O)C5O)COC(CC(O)=O)=O)[o+1]c(c3C(C4O)OC(CO)C(O)C4O)c(c(O)cc3O)c2)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/
49 53 0 0 0 0 0 0 0 0999 V2000
-0.9899 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 1.4438 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-2.4188 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5825 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5825 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2969 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1333 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1200 -2.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -2.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9524 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 -0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 -1.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9044 -2.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 -2.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7055 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7034 -3.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
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46 47 1 0 0 0 0
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47 49 2 0 0 0 0
S SKP 8
ID FL7AACDL0001
KNApSAcK_ID C00014765
NAME Cyanidin 3-(6-malonylglucoside)-8-C-glucoside
CAS_RN 617713-30-1
FORMULA C30H33O19
EXACTMASS 697.161603874
AVERAGEMASS 697.57162
SMILES c(O)(c1)c(ccc1c(c2OC(C(O)5)OC(C(O)C5O)COC(CC(O)=O)=O)[o+1]c(c3C(C4O)OC(CO)C(O)C4O)c(c(O)cc3O)c2)O
M END
