Mol:FL3FECGS0038
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 |
| − | -0.6458 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6458 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6458 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6458 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0552 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0552 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7563 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7563 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7563 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7563 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0552 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0552 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4572 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4572 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1583 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1583 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1584 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1584 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4573 0.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4573 0.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4572 -2.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4572 -2.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8591 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8591 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5735 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5735 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2881 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2881 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2879 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2879 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5735 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5735 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8591 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8591 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0551 -2.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0551 -2.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3626 0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3626 0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.0025 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0025 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2799 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2799 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7190 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7190 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9112 -0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9112 -0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1317 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1317 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6981 0.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6981 0.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4048 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4048 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.0025 0.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.0025 0.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4396 -0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4396 -0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1994 -0.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1994 -0.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5736 2.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5736 2.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9658 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9658 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7010 1.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7010 1.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1523 1.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1523 1.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2520 -1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2520 -1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4506 -2.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4506 -2.3077 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 1 1 0 0 0 0 | + | 19 1 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 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 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 16 30 1 0 0 0 0 | + | 16 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 |
| − | 26 31 1 0 0 0 0 | + | 26 31 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 2 34 1 0 0 0 0 | + | 2 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 0.5610 -0.6022 | + | M SBV 1 36 0.5610 -0.6022 |
| − | 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 0.6061 0.3500 | + | M SBV 2 38 0.6061 0.3500 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FECGS0038 | + | ID FL3FECGS0038 |
| − | FORMULA C22H20O13 | + | FORMULA C22H20O13 |
| − | EXACTMASS 492.090390726 | + | EXACTMASS 492.090390726 |
| − | AVERAGEMASS 492.3864 | + | AVERAGEMASS 492.3864 |
| − | SMILES COc(c(OC(O4)C(O)C(C(O)C4C(O)=O)O)3)c(c(c2c3)C(=O)C=C(O2)c(c1)ccc(c1O)O)O | + | SMILES COc(c(OC(O4)C(O)C(C(O)C4C(O)=O)O)3)c(c(c2c3)C(=O)C=C(O2)c(c1)ccc(c1O)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
-0.6458 -0.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 -0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 0.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -2.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 0.2452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2879 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 1.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0551 -2.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3626 0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 1.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2799 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 -0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6981 0.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0025 0.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4396 -0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -0.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5736 2.3077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 1.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1523 1.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2520 -1.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 -2.3077 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
3 18 1 0 0 0 0
19 1 1 0 0 0 0
15 20 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
24 19 1 0 0 0 0
16 30 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
26 31 1 0 0 0 0
34 35 1 0 0 0 0
2 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 0.5610 -0.6022
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 0.6061 0.3500
S SKP 5
ID FL3FECGS0038
FORMULA C22H20O13
EXACTMASS 492.090390726
AVERAGEMASS 492.3864
SMILES COc(c(OC(O4)C(O)C(C(O)C4C(O)=O)O)3)c(c(c2c3)C(=O)C=C(O2)c(c1)ccc(c1O)O)O
M END
