Mol:FL7AACGL0104
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 55 60 0 0 0 0 0 0 0 0999 V2000 | + | 55 60 0 0 0 0 0 0 0 0999 V2000 |
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| − | 34 41 1 0 0 0 0 | + | 34 41 1 0 0 0 0 |
| − | 35 42 1 0 0 0 0 | + | 35 42 1 0 0 0 0 |
| − | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
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| − | 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 |
| − | 49 50 1 0 0 0 0 | + | 49 50 1 0 0 0 0 |
| − | 50 51 2 0 0 0 0 | + | 50 51 2 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 52 53 2 0 0 0 0 | + | 52 53 2 0 0 0 0 |
| − | 53 48 1 0 0 0 0 | + | 53 48 1 0 0 0 0 |
| − | 51 54 1 0 0 0 0 | + | 51 54 1 0 0 0 0 |
| − | 50 55 1 0 0 0 0 | + | 50 55 1 0 0 0 0 |
| − | 43 39 1 0 0 0 0 | + | 43 39 1 0 0 0 0 |
| − | 29 44 1 0 0 0 0 | + | 29 44 1 0 0 0 0 |
| − | 36 32 1 0 0 0 0 | + | 36 32 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0104 | + | ID FL7AACGL0104 |
| − | KNApSAcK_ID C00014760 | + | KNApSAcK_ID C00014760 |
| − | NAME Cyanidin 3-(2-glucosyl-6-caffeoylglucoside) | + | NAME Cyanidin 3-(2-glucosyl-6-caffeoylglucoside) |
| − | CAS_RN 215227-67-1 | + | CAS_RN 215227-67-1 |
| − | FORMULA C36H37O19 | + | FORMULA C36H37O19 |
| − | EXACTMASS 773.192904002 | + | EXACTMASS 773.192904002 |
| − | AVERAGEMASS 773.66758 | + | AVERAGEMASS 773.66758 |
| − | SMILES O(C(=O)C=Cc(c6)ccc(c6O)O)CC(O1)C(O)C(O)C(OC(C(O)5)OC(CO)C(C(O)5)O)C1Oc(c3c(c4)cc(O)c(c4)O)cc(c2[o+1]3)c(cc(c2)O)O | + | SMILES O(C(=O)C=Cc(c6)ccc(c6O)O)CC(O1)C(O)C(O)C(OC(C(O)5)OC(CO)C(C(O)5)O)C1Oc(c3c(c4)cc(O)c(c4)O)cc(c2[o+1]3)c(cc(c2)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/
55 60 0 0 0 0 0 0 0 0999 V2000
-1.1189 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 2.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 1.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7390 2.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 2.7700 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.5155 2.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 2.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 2.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 4.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 3.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5846 4.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3831 1.1606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4045 0.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4223 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4336 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0038 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9924 -0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 -0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 -0.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 -1.8211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9201 -0.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9417 -3.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7555 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -2.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -1.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25 18 1 0 0 0 0
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36 35 1 1 0 0 0
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43 39 1 0 0 0 0
29 44 1 0 0 0 0
36 32 1 0 0 0 0
S SKP 8
ID FL7AACGL0104
KNApSAcK_ID C00014760
NAME Cyanidin 3-(2-glucosyl-6-caffeoylglucoside)
CAS_RN 215227-67-1
FORMULA C36H37O19
EXACTMASS 773.192904002
AVERAGEMASS 773.66758
SMILES O(C(=O)C=Cc(c6)ccc(c6O)O)CC(O1)C(O)C(O)C(OC(C(O)5)OC(CO)C(C(O)5)O)C1Oc(c3c(c4)cc(O)c(c4)O)cc(c2[o+1]3)c(cc(c2)O)O
M END
