Mol:FL7AACGL0116
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 42 45 0 0 0 0 0 0 0 0999 V2000 | + | 42 45 0 0 0 0 0 0 0 0999 V2000 |
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| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
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| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 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 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 13 21 1 0 0 0 0 | + | 13 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 24 31 1 0 0 0 0 | + | 24 31 1 0 0 0 0 |
| − | 25 18 1 0 0 0 0 | + | 25 18 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
| − | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
| − | 37 28 1 0 0 0 0 | + | 37 28 1 0 0 0 0 |
| − | 34 38 2 0 0 0 0 | + | 34 38 2 0 0 0 0 |
| − | 32 39 2 0 0 0 0 | + | 32 39 2 0 0 0 0 |
| − | 32 40 1 0 0 0 0 | + | 32 40 1 0 0 0 0 |
| − | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
| − | 40 42 1 0 0 0 0 | + | 40 42 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL7AACGL0116 | + | ID FL7AACGL0116 |
| − | KNApSAcK_ID C00014777 | + | KNApSAcK_ID C00014777 |
| − | NAME Cyanidin 3-(6''-dioxalylglucoside) | + | NAME Cyanidin 3-(6''-dioxalylglucoside) |
| − | CAS_RN 398454-26-7 | + | CAS_RN 398454-26-7 |
| − | FORMULA C25H21O17 | + | FORMULA C25H21O17 |
| − | EXACTMASS 593.077874246 | + | EXACTMASS 593.077874246 |
| − | AVERAGEMASS 593.42404 | + | AVERAGEMASS 593.42404 |
| − | SMILES OC(C1O)C(O)C(COC(=O)C(=O)OC(C(O)=O)=O)OC1Oc(c4)c([o+1]c(c43)cc(cc3O)O)c(c2)cc(c(c2)O)O | + | SMILES OC(C1O)C(O)C(COC(=O)C(=O)OC(C(O)=O)=O)OC1Oc(c4)c([o+1]c(c43)cc(cc3O)O)c(c2)cc(c(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/
42 45 0 0 0 0 0 0 0 0999 V2000
-2.5642 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5642 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1352 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 2.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4207 1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2937 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2937 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4207 2.8071 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.0703 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1394 4.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 1.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 2.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8497 0.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 2.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 -1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 -1.4774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4816 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9529 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 -0.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4776 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 -2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0310 -1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 -1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6655 -2.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3752 -1.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 -1.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2276 0.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1352 -3.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -3.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -4.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
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
8 9 1 0 0 0 0
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
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
14 17 1 0 0 0 0
8 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
13 21 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 27 1 0 0 0 0
27 22 1 0 0 0 0
27 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
25 18 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 28 1 0 0 0 0
34 38 2 0 0 0 0
32 39 2 0 0 0 0
32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
S SKP 8
ID FL7AACGL0116
KNApSAcK_ID C00014777
NAME Cyanidin 3-(6''-dioxalylglucoside)
CAS_RN 398454-26-7
FORMULA C25H21O17
EXACTMASS 593.077874246
AVERAGEMASS 593.42404
SMILES OC(C1O)C(O)C(COC(=O)C(=O)OC(C(O)=O)=O)OC1Oc(c4)c([o+1]c(c43)cc(cc3O)O)c(c2)cc(c(c2)O)O
M END
