Mol:FL3FFAGS0009
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 |
| − | -1.1046 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1046 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1046 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1046 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4034 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4034 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2976 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2976 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2976 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2976 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4034 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4034 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9988 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9988 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6999 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6999 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6999 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6999 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9988 0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9988 0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9988 -2.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9988 -2.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4008 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4008 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1152 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1152 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8298 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8298 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8298 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8298 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1152 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1152 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4008 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4008 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4034 -2.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4034 -2.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7286 0.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7286 0.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9711 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9711 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.3299 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3299 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4067 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4067 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5157 -0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5157 -0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1630 0.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1630 0.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9708 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9708 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.6923 -0.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.6923 -0.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.2043 -0.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2043 -0.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5874 -1.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5874 -1.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5818 1.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5818 1.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6923 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6923 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4034 0.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4034 0.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2456 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2456 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5502 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5502 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.5760 0.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.5760 0.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0372 1.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0372 1.1958 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 |
| − | 18 3 1 0 0 0 0 | + | 18 3 1 0 0 0 0 |
| − | 19 1 1 0 0 0 0 | + | 19 1 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 |
| − | 23 19 1 0 0 0 0 | + | 23 19 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 15 29 1 0 0 0 0 | + | 15 29 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 6 31 1 0 0 0 0 | + | 6 31 1 0 0 0 0 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 33 35 1 0 0 0 0 | + | 33 35 1 0 0 0 0 |
| − | 25 33 1 0 0 0 0 | + | 25 33 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 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SBV 1 33 -0.7521 -0.4342 | + | M SBV 1 33 -0.7521 -0.4342 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SBV 2 35 0.0000 -0.7320 | + | M SBV 2 35 0.0000 -0.7320 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 3 33 34 35 | + | M SAL 3 3 33 34 35 |
| − | M SBL 3 1 38 | + | M SBL 3 1 38 |
| − | M SMT 3 ^ COOH | + | M SMT 3 ^ COOH |
| − | M SBV 3 38 0.5794 -0.6187 | + | M SBV 3 38 0.5794 -0.6187 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FFAGS0009 | + | ID FL3FFAGS0009 |
| − | FORMULA C23H22O12 | + | FORMULA C23H22O12 |
| − | EXACTMASS 490.111126168 | + | EXACTMASS 490.111126168 |
| − | AVERAGEMASS 490.41358 | + | AVERAGEMASS 490.41358 |
| − | SMILES c(c1)c(ccc1C(=C4)Oc(c(C4=O)2)c(OC)c(OC(O3)C(O)C(C(O)C3C(O)=O)O)cc2O)OC | + | SMILES c(c1)c(ccc1C(=C4)Oc(c(C4=O)2)c(OC)c(OC(O3)C(O)C(C(O)C3C(O)=O)O)cc2O)OC |
M END | M END | ||
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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
-1.1046 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1046 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9988 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9988 0.0990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9988 -2.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1152 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 -2.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7286 0.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 -0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4067 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 -0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1630 0.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9708 -0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6923 -0.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2043 -0.7861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 -1.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5818 1.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6923 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 0.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2456 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5502 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 0.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0372 1.1958 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
18 3 1 0 0 0 0
19 1 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
23 19 1 0 0 0 0
29 30 1 0 0 0 0
15 29 1 0 0 0 0
31 32 1 0 0 0 0
6 31 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
25 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 33
M SMT 1 OCH3
M SBV 1 33 -0.7521 -0.4342
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 35
M SMT 2 OCH3
M SBV 2 35 0.0000 -0.7320
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 3 33 34 35
M SBL 3 1 38
M SMT 3 ^ COOH
M SBV 3 38 0.5794 -0.6187
S SKP 5
ID FL3FFAGS0009
FORMULA C23H22O12
EXACTMASS 490.111126168
AVERAGEMASS 490.41358
SMILES c(c1)c(ccc1C(=C4)Oc(c(C4=O)2)c(OC)c(OC(O3)C(O)C(C(O)C3C(O)=O)O)cc2O)OC
M END
