Mol:FL7AAGGL0060
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 50 54 0 0 0 0 0 0 0 0999 V2000 | + | 50 54 0 0 0 0 0 0 0 0999 V2000 |
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| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
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| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
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| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
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| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
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| − | 25 32 1 0 0 0 0 | + | 25 32 1 0 0 0 0 |
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| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
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| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
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| − | 39 40 1 0 0 0 0 | + | 39 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 |
| − | 36 20 1 0 0 0 0 | + | 36 20 1 0 0 0 0 |
| − | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
| − | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
| − | 45 47 1 0 0 0 0 | + | 45 47 1 0 0 0 0 |
| − | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
| − | 48 49 2 0 0 0 0 | + | 48 49 2 0 0 0 0 |
| − | 48 50 1 0 0 0 0 | + | 48 50 1 0 0 0 0 |
| − | 50 29 1 0 0 0 0 | + | 50 29 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AAGGL0060 | + | ID FL7AAGGL0060 |
| − | KNApSAcK_ID C00014811 | + | KNApSAcK_ID C00014811 |
| − | NAME Delphinidin 3-(6-malonylglucoside)-5-glucoside | + | NAME Delphinidin 3-(6-malonylglucoside)-5-glucoside |
| − | CAS_RN 104078-08-2 | + | CAS_RN 104078-08-2 |
| − | FORMULA C30H33O20 | + | FORMULA C30H33O20 |
| − | EXACTMASS 713.156518496 | + | EXACTMASS 713.156518496 |
| − | AVERAGEMASS 713.5710200000001 | + | AVERAGEMASS 713.5710200000001 |
| − | SMILES Oc(c1)cc(OC(C5O)OC(C(O)C5O)CO)c(c2)c([o+1]c(c(c4)cc(O)c(c4O)O)c2OC(O3)C(O)C(C(C3COC(CC(O)=O)=O)O)O)1 | + | SMILES Oc(c1)cc(OC(C5O)OC(C(O)C5O)CO)c(c2)c([o+1]c(c(c4)cc(O)c(c4O)O)c2OC(O3)C(O)C(C(C3COC(CC(O)=O)=O)O)O)1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
50 54 0 0 0 0 0 0 0 0999 V2000
-1.7073 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7073 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 0.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 1.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 1.9571 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.9271 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 3.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 2.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 0.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 1.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 -0.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 3.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 1.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5416 -0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 -1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27 28 1 0 0 0 0
28 23 1 0 0 0 0
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23 30 1 0 0 0 0
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26 18 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
33 41 1 0 0 0 0
34 42 1 0 0 0 0
35 43 1 0 0 0 0
36 20 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
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50 29 1 0 0 0 0
S SKP 8
ID FL7AAGGL0060
KNApSAcK_ID C00014811
NAME Delphinidin 3-(6-malonylglucoside)-5-glucoside
CAS_RN 104078-08-2
FORMULA C30H33O20
EXACTMASS 713.156518496
AVERAGEMASS 713.5710200000001
SMILES Oc(c1)cc(OC(C5O)OC(C(O)C5O)CO)c(c2)c([o+1]c(c(c4)cc(O)c(c4O)O)c2OC(O3)C(O)C(C(C3COC(CC(O)=O)=O)O)O)1
M END
