Mol:FL3FFCGS0019
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9708 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9708 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9708 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9708 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2564 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2564 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5419 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5419 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5419 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5419 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2564 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2564 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1723 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1723 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8868 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8868 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8868 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8868 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1723 -1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1723 -1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1723 -3.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1723 -3.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6009 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6009 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3290 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3290 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0571 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0571 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0571 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0571 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3290 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3290 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6009 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6009 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7012 -0.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7012 -0.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7112 0.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7112 0.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9769 2.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9769 2.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1167 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1167 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3216 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3216 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8883 0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8883 0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8731 1.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8731 1.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5391 1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5391 1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5909 2.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5909 2.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7112 1.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7112 1.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3889 0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3889 0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2271 -0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2271 -0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2564 -3.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2564 -3.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4614 2.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4614 2.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7223 1.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7223 1.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9954 3.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9954 3.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3290 0.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3290 0.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9442 2.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9442 2.4103 0.0000 C 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 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 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 |
| − | 6 29 1 0 0 0 0 | + | 6 29 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 31 33 1 0 0 0 0 | + | 31 33 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 16 34 1 0 0 0 0 | + | 16 34 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 3 31 32 33 | + | M SAL 1 3 31 32 33 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 COOH | + | M SMT 1 COOH |
| − | M SBV 1 36 -0.0776 -0.8861 | + | M SBV 1 36 -0.0776 -0.8861 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 38 | + | M SBL 2 1 38 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 38 0.0000 -0.7349 | + | M SBV 2 38 0.0000 -0.7349 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FFCGS0019 | + | ID FL3FFCGS0019 |
| − | FORMULA C22H20O13 | + | FORMULA C22H20O13 |
| − | EXACTMASS 492.090390726 | + | EXACTMASS 492.090390726 |
| − | AVERAGEMASS 492.3864 | + | AVERAGEMASS 492.3864 |
| − | SMILES Oc(c24)cc(c(c(OC(=CC4=O)c(c3)cc(c(c3)O)OC)2)OC(C(O)1)OC(C(O)C1O)C(O)=O)O | + | SMILES Oc(c24)cc(c(c(OC(=CC4=O)c(c3)cc(c(c3)O)OC)2)OC(C(O)1)OC(C(O)C1O)C(O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-1.9708 -1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9708 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 -2.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 -1.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1723 -3.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 -1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0571 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6009 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7012 -0.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7112 0.1733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 2.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 0.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8883 0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8731 1.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 1.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5909 2.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 1.9438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3889 0.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2271 -0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2564 -3.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 2.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 1.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 3.4452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 0.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 2.4103 0.0000 C 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
18 1 1 0 0 0 0
15 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
6 29 1 0 0 0 0
23 29 1 0 0 0 0
3 30 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
25 31 1 0 0 0 0
34 35 1 0 0 0 0
16 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 31 32 33
M SBL 1 1 36
M SMT 1 COOH
M SBV 1 36 -0.0776 -0.8861
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 38
M SMT 2 OCH3
M SBV 2 38 0.0000 -0.7349
S SKP 5
ID FL3FFCGS0019
FORMULA C22H20O13
EXACTMASS 492.090390726
AVERAGEMASS 492.3864
SMILES Oc(c24)cc(c(c(OC(=CC4=O)c(c3)cc(c(c3)O)OC)2)OC(C(O)1)OC(C(O)C1O)C(O)=O)O
M END
