Mol:FL7AAAGA0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 41 45 0 0 0 0 0 0 0 0999 V2000 | + | 41 45 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.4566 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4566 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4566 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4566 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7556 0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7556 0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0545 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0545 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0545 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0545 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7556 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7556 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3535 0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3535 0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6525 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6525 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6525 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6525 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3535 1.8063 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.3535 1.8063 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0483 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0483 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7626 1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7626 1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4772 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4772 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4772 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4772 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7626 3.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7626 3.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0483 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0483 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1914 3.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1914 3.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1573 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1573 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7556 -0.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7556 -0.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1701 0.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1701 0.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2591 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2591 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7706 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7706 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7100 -1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7100 -1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6551 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6551 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1573 -1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1573 -1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2043 -1.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2043 -1.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5182 -1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5182 -1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3274 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3274 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8388 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8388 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7782 0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7782 0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7232 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7232 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2119 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2119 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2725 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2725 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4686 0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4686 0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6400 0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6400 0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0277 1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0277 1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4759 0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4759 0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9530 -0.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9530 -0.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1422 -2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1422 -2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0563 -2.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0563 -2.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6359 -3.0437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6359 -3.0437 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 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 |
| − | 9 11 1 0 0 0 0 | + | 9 11 1 0 0 0 0 |
| − | 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 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 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 30 1 1 0 0 0 | + | 29 30 1 1 0 0 0 |
| − | 30 31 1 1 0 0 0 | + | 30 31 1 1 0 0 0 |
| − | 32 31 1 1 0 0 0 | + | 32 31 1 1 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 28 1 0 0 0 0 | + | 33 28 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 34 1 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 32 36 1 0 0 0 0 | + | 32 36 1 0 0 0 0 |
| − | 31 37 1 0 0 0 0 | + | 31 37 1 0 0 0 0 |
| − | 25 38 1 0 0 0 0 | + | 25 38 1 0 0 0 0 |
| − | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
| − | 22 39 1 0 0 0 0 | + | 22 39 1 0 0 0 0 |
| − | 23 40 1 0 0 0 0 | + | 23 40 1 0 0 0 0 |
| − | 24 41 1 0 0 0 0 | + | 24 41 1 0 0 0 0 |
| − | 29 20 1 0 0 0 0 | + | 29 20 1 0 0 0 0 |
| − | M CHG 1 10 1 | + | M CHG 1 10 1 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL7AAAGA0003 | + | ID FL7AAAGA0003 |
| − | FORMULA C27H31O14 | + | FORMULA C27H31O14 |
| − | EXACTMASS 579.1713807 | + | EXACTMASS 579.1713807 |
| − | AVERAGEMASS 579.52664 | + | AVERAGEMASS 579.52664 |
| − | SMILES O(C1C)C(OCC(O2)C(O)C(C(C2Oc(c4c(c5)ccc(O)c5)cc(c3[o+1]4)c(cc(c3)O)O)O)O)C(C(O)C(O)1)O | + | SMILES O(C1C)C(OCC(O2)C(O)C(C(C2Oc(c4c(c5)ccc(O)c5)cc(c3[o+1]4)c(cc(c3)O)O)O)O)C(C(O)C(O)1)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/
41 45 0 0 0 0 0 0 0 0999 V2000
-3.4566 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4566 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3535 0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3535 1.8063 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.0483 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4772 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 3.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0483 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1914 3.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1573 1.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 -0.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 0.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7100 -1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6551 -2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 -1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2043 -1.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 -1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 0.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7232 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2119 0.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 0.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0277 1.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4759 0.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9530 -0.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 -2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 -2.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -3.0437 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
8 20 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
28 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 28 1 0 0 0 0
28 34 1 0 0 0 0
33 35 1 0 0 0 0
32 36 1 0 0 0 0
31 37 1 0 0 0 0
25 38 1 0 0 0 0
37 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
29 20 1 0 0 0 0
M CHG 1 10 1
S SKP 5
ID FL7AAAGA0003
FORMULA C27H31O14
EXACTMASS 579.1713807
AVERAGEMASS 579.52664
SMILES O(C1C)C(OCC(O2)C(O)C(C(C2Oc(c4c(c5)ccc(O)c5)cc(c3[o+1]4)c(cc(c3)O)O)O)O)C(C(O)C(O)1)O
M END
