Mol:FL3FAAGS0039
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
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| − | 0.7197 -0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7197 -0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 2.9449 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9449 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | 4.0680 1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0680 1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5010 0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5010 0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1636 0.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1636 0.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2018 1.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2018 1.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2760 -1.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2760 -1.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3759 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3759 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9412 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9412 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3153 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3153 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6288 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6288 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1502 0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1502 0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7895 0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7895 0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -0.9566 -0.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9566 -0.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -2.8535 0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8535 0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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| − | -5.2018 0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2018 0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3048 1.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3048 1.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 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 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 20 3 1 0 0 0 0 | + | 20 3 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 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 |
| − | 34 36 2 0 0 0 0 | + | 34 36 2 0 0 0 0 |
| − | 32 37 2 0 0 0 0 | + | 32 37 2 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAAGS0039 | + | ID FL3FAAGS0039 |
| − | KNApSAcK_ID C00004175 | + | KNApSAcK_ID C00004175 |
| − | NAME Apigenin 7-(6''-malonylglucoside) | + | NAME Apigenin 7-(6''-malonylglucoside) |
| − | CAS_RN 86546-87-4 | + | CAS_RN 86546-87-4 |
| − | FORMULA C24H22O13 | + | FORMULA C24H22O13 |
| − | EXACTMASS 518.10604079 | + | EXACTMASS 518.10604079 |
| − | AVERAGEMASS 518.42368 | + | AVERAGEMASS 518.42368 |
| − | SMILES Oc(c3)c(C(=O)2)c(cc3OC(C4O)OC(C(O)C4O)COC(=O)CC(O)=O)OC(=C2)c(c1)ccc(c1)O | + | SMILES Oc(c3)c(C(=O)2)c(cc3OC(C4O)OC(C(O)C4O)COC(=O)CC(O)=O)OC(=C2)c(c1)ccc(c1)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/
37 40 0 0 0 0 0 0 0 0999 V2000
0.7197 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7197 -0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 -0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 -0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9449 -0.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 0.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 -1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0680 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6349 0.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6349 0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0680 1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5010 0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 0.0736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2018 1.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 -1.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9412 -0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -0.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6288 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2642 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6188 -0.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9566 -0.7641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8535 0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0430 0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6655 1.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2018 0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 1.6706 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 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
1 18 1 0 0 0 0
15 19 1 0 0 0 0
20 3 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
26 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 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
34 36 2 0 0 0 0
32 37 2 0 0 0 0
24 18 1 0 0 0 0
S SKP 8
ID FL3FAAGS0039
KNApSAcK_ID C00004175
NAME Apigenin 7-(6''-malonylglucoside)
CAS_RN 86546-87-4
FORMULA C24H22O13
EXACTMASS 518.10604079
AVERAGEMASS 518.42368
SMILES Oc(c3)c(C(=O)2)c(cc3OC(C4O)OC(C(O)C4O)COC(=O)CC(O)=O)OC(=C2)c(c1)ccc(c1)O
M END
