Mol:FL7AACGL0029
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 44 47 0 0 0 0 0 0 0 0999 V2000 | + | 44 47 0 0 0 0 0 0 0 0999 V2000 |
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| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 15 31 1 0 0 0 0 | + | 15 31 1 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
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| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
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| − | 36 38 2 0 0 0 0 | + | 36 38 2 0 0 0 0 |
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| − | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
| − | 39 41 1 0 0 0 0 | + | 39 41 1 0 0 0 0 |
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| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 42 44 2 0 0 0 0 | + | 42 44 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0029 | + | ID FL7AACGL0029 |
| − | KNApSAcK_ID C00006799 | + | KNApSAcK_ID C00006799 |
| − | NAME Cyanidin 3-(3'',6''-dimalonylglucoside) | + | NAME Cyanidin 3-(3'',6''-dimalonylglucoside) |
| − | CAS_RN 180129-50-4 | + | CAS_RN 180129-50-4 |
| − | FORMULA C27H25O17 | + | FORMULA C27H25O17 |
| − | EXACTMASS 621.1091743740001 | + | EXACTMASS 621.1091743740001 |
| − | AVERAGEMASS 621.4772 | + | AVERAGEMASS 621.4772 |
| − | SMILES Oc(c(O)4)ccc(c4)c([o+1]1)c(OC(O3)C(C(OC(CC(O)=O)=O)C(C3COC(CC(O)=O)=O)O)O)cc(c2O)c1cc(O)c2 | + | SMILES Oc(c(O)4)ccc(c4)c([o+1]1)c(OC(O3)C(C(OC(CC(O)=O)=O)C(C3COC(CC(O)=O)=O)O)O)cc(c2O)c1cc(O)c2 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
44 47 0 0 0 0 0 0 0 0999 V2000
-3.5915 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 1.0475 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.8102 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1476 1.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 2.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2845 -1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5875 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4731 -1.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4731 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 -2.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0686 -2.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -2.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 -2.6840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5611 -1.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.8037 0.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 -0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 0.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6560 -0.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
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9 10 2 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
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14 15 1 0 0 0 0
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16 11 1 0 0 0 0
1 17 1 0 0 0 0
14 18 1 0 0 0 0
3 19 1 0 0 0 0
20 8 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
24 30 1 0 0 0 0
15 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
28 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
S SKP 8
ID FL7AACGL0029
KNApSAcK_ID C00006799
NAME Cyanidin 3-(3'',6''-dimalonylglucoside)
CAS_RN 180129-50-4
FORMULA C27H25O17
EXACTMASS 621.1091743740001
AVERAGEMASS 621.4772
SMILES Oc(c(O)4)ccc(c4)c([o+1]1)c(OC(O3)C(C(OC(CC(O)=O)=O)C(C3COC(CC(O)=O)=O)O)O)cc(c2O)c1cc(O)c2
M END
