Mol:FL5FAAGS0006
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.4738 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4738 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4738 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4738 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7727 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7727 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0717 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0717 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0717 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0717 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7727 2.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7727 2.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3706 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3706 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3304 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3304 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3305 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3305 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3706 2.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3706 2.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3705 -0.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3705 -0.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0313 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0313 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7458 1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7458 1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4604 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4604 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4604 3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4604 3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7457 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7457 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0313 3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0313 3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1746 2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1746 2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7727 -0.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7727 -0.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1106 0.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1106 0.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3372 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3372 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7384 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7384 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8194 -0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8194 -0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4766 -1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4766 -1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0753 -2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0753 -2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9944 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9944 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3640 0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3640 0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5075 -1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5075 -1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9385 -2.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9385 -2.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1746 3.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1746 3.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3332 -2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3332 -2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1055 -3.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1055 -3.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4484 -3.0711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4484 -3.0711 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 |
| − | 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 |
| − | 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 |
| − | 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 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 20 8 1 0 0 0 0 | + | 20 8 1 0 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 15 30 1 0 0 0 0 | + | 15 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 |
| − | 24 31 1 0 0 0 0 | + | 24 31 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 0.1434 1.2623 | + | M SBV 1 36 0.1434 1.2623 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL5FAAGS0006 | + | ID FL5FAAGS0006 |
| − | FORMULA C21H18O12 | + | FORMULA C21H18O12 |
| − | EXACTMASS 462.07982604 | + | EXACTMASS 462.07982604 |
| − | AVERAGEMASS 462.36042 | + | AVERAGEMASS 462.36042 |
| − | SMILES C(C(C(O)=O)1)(O)C(C(C(OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)O1)O)O | + | SMILES C(C(C(O)=O)1)(O)C(C(C(OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)O1)O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-2.4738 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 2.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3706 0.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3304 0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3305 1.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3706 2.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -0.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 2.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 3.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1746 2.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 -0.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 0.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 -0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8194 -0.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 -1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 -2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9944 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 0.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5075 -1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 -2.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 3.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 -2.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 -3.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4484 -3.0711 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
21 22 1 0 0 0 0
22 23 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
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 8 1 0 0 0 0
24 23 1 1 0 0 0
15 30 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
24 31 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 0.1434 1.2623
S SKP 5
ID FL5FAAGS0006
FORMULA C21H18O12
EXACTMASS 462.07982604
AVERAGEMASS 462.36042
SMILES C(C(C(O)=O)1)(O)C(C(C(OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)O1)O)O
M END
