Mol:FL7AACGL0002
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 46 0 0 0 0 0 0 0 0999 V2000 | + | 42 46 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.7876 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7876 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7876 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7876 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0825 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0825 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3772 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3772 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3772 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3772 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0825 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0825 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6722 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6722 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9669 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9669 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9669 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9669 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6722 1.9755 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 | + | -1.6722 1.9755 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2623 1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2623 1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4521 1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4521 1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1667 1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1667 1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1667 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1667 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4521 3.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4521 3.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2623 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2623 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1179 0.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1179 0.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3019 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3019 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7496 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7496 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8117 0.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8117 0.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8805 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8805 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4330 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4330 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3706 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3706 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4725 0.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4725 0.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0599 1.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0599 1.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3874 0.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3874 0.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6958 0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6958 0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4924 1.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4924 1.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0825 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0825 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8798 3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8798 3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8798 1.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8798 1.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3613 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3613 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8090 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8090 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8711 -2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8711 -2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9399 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9399 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4924 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4924 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4299 -1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4299 -1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5099 -1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5099 -1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3072 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3072 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0565 -2.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0565 -2.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1713 -2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1713 -2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9399 -3.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9399 -3.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 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 |
| − | 8 17 1 0 0 0 0 | + | 8 17 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 19 17 1 0 0 0 0 | + | 19 17 1 0 0 0 0 |
| − | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
| − | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
| − | 22 26 1 0 0 0 0 | + | 22 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 30 1 0 0 0 0 |
| − | 13 31 1 0 0 0 0 | + | 13 31 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
| − | 34 35 1 1 0 0 0 | + | 34 35 1 1 0 0 0 |
| − | 36 35 1 1 0 0 0 | + | 36 35 1 1 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | 36 39 1 0 0 0 0 | + | 36 39 1 0 0 0 0 |
| − | 33 40 1 0 0 0 0 | + | 33 40 1 0 0 0 0 |
| − | 34 41 1 0 0 0 0 | + | 34 41 1 0 0 0 0 |
| − | 39 27 1 0 0 0 0 | + | 39 27 1 0 0 0 0 |
| − | 35 42 1 0 0 0 0 | + | 35 42 1 0 0 0 0 |
| − | M CHG 1 10 1 | + | M CHG 1 10 1 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL7AACGL0002 | + | ID FL7AACGL0002 |
| − | FORMULA C27H31O15 | + | FORMULA C27H31O15 |
| − | EXACTMASS 595.166295322 | + | EXACTMASS 595.166295322 |
| − | AVERAGEMASS 595.52604 | + | AVERAGEMASS 595.52604 |
| − | SMILES Oc(c(O)1)ccc(c([o+1]2)c(OC(O4)C(O)C(O)C(O)C4COC(O5)C(C(O)C(O)C5C)O)cc(c3O)c2cc(O)c3)c1 | + | SMILES Oc(c(O)1)ccc(c([o+1]2)c(OC(O4)C(O)C(O)C(O)C4COC(O5)C(C(O)C(O)C5C)O)cc(c3O)c2cc(O)c3)c1 |
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 46 0 0 0 0 0 0 0 0999 V2000
-3.7876 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3772 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3772 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 1.9755 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.2623 1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 1.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 3.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2623 2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 0.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 0.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 -0.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 0.7774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 1.2892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 0.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4924 1.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 -0.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 3.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 1.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8090 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 -2.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 -1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 -1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5099 -1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 -0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0565 -2.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1713 -2.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -3.2128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 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
8 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
19 17 1 0 0 0 0
18 24 1 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
21 27 1 0 0 0 0
1 28 1 0 0 0 0
3 29 1 0 0 0 0
14 30 1 0 0 0 0
13 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
32 38 1 0 0 0 0
36 39 1 0 0 0 0
33 40 1 0 0 0 0
34 41 1 0 0 0 0
39 27 1 0 0 0 0
35 42 1 0 0 0 0
M CHG 1 10 1
S SKP 5
ID FL7AACGL0002
FORMULA C27H31O15
EXACTMASS 595.166295322
AVERAGEMASS 595.52604
SMILES Oc(c(O)1)ccc(c([o+1]2)c(OC(O4)C(O)C(O)C(O)C4COC(O5)C(C(O)C(O)C5C)O)cc(c3O)c2cc(O)c3)c1
M END
