Mol:FL3FAAGS0009
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5047 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5047 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5047 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5047 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1965 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1965 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8977 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8977 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8977 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8977 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1965 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1965 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5989 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5989 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3001 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3001 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3001 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3001 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5989 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5989 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5989 -1.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5989 -1.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0011 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0011 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7158 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7158 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4305 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4305 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4305 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4305 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7158 1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7158 1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0011 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0011 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2056 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2056 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1965 -1.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1965 -1.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1449 1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1449 1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4602 0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4602 0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8103 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8103 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9542 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9542 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9714 0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9714 0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6276 0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6276 0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5835 0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5835 0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.1440 0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.1440 0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.6557 -0.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.6557 -0.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0277 -0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0277 -0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1050 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1050 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.1449 1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.1449 1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5851 1.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5851 1.9692 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 |
| − | 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 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 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 30 31 32 | + | M SAL 1 3 30 31 32 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 ^COOH | + | M SMT 1 ^COOH |
| − | M SBV 1 35 0.5215 -0.6180 | + | M SBV 1 35 0.5215 -0.6180 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAAGS0009 | + | ID FL3FAAGS0009 |
| − | FORMULA C21H18O11 | + | FORMULA C21H18O11 |
| − | EXACTMASS 446.084911418 | + | EXACTMASS 446.084911418 |
| − | AVERAGEMASS 446.36102 | + | AVERAGEMASS 446.36102 |
| − | SMILES C(C(Oc(c4)cc(c(c4O)3)OC(=CC(=O)3)c(c2)ccc(O)c2)1)(O)C(O)C(C(C(O)=O)O1)O | + | SMILES C(C(Oc(c4)cc(c(c4O)3)OC(=CC(=O)3)c(c2)ccc(O)c2)1)(O)C(O)C(C(C(O)=O)O1)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-0.5047 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5047 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8977 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3001 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -1.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4305 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4305 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0011 1.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1965 -1.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 1.7291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 0.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8103 -0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 0.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 0.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1440 0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6557 -0.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 -0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1050 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1449 1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 1.9692 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
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 18 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
26 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 30 31 32
M SBL 1 1 35
M SMT 1 ^COOH
M SBV 1 35 0.5215 -0.6180
S SKP 5
ID FL3FAAGS0009
FORMULA C21H18O11
EXACTMASS 446.084911418
AVERAGEMASS 446.36102
SMILES C(C(Oc(c4)cc(c(c4O)3)OC(=CC(=O)3)c(c2)ccc(O)c2)1)(O)C(O)C(C(C(O)=O)O1)O
M END
