Mol:FL3FAAGS0015
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -4.5039 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5039 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5039 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5039 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7933 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7933 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0828 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0828 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0828 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0828 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7933 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7933 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3722 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3722 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6617 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6617 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6617 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6617 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3722 0.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3722 0.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3722 -2.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3722 -2.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9514 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9514 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2273 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2273 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4969 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4969 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4969 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4969 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2273 1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2273 1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9514 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9514 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.2142 0.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.2142 0.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7933 -2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7933 -2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2209 1.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2209 1.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5492 1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5492 1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8489 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8489 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8391 1.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8391 1.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6940 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6940 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3942 1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3942 1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4041 1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4041 1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8335 2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8335 2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2074 1.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2074 1.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.1440 1.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1440 1.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4690 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4690 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.2142 1.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2142 1.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.7418 -0.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7418 -0.2872 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 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 |
| − | 23 24 1 1 0 0 0 | + | 23 24 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 |
| − | 20 22 1 0 0 0 0 | + | 20 22 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 |
| − | 24 30 1 0 0 0 0 | + | 24 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 -0.7751 0.0507 | + | M SBV 1 35 -0.7751 0.0507 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FAAGS0015 | + | ID FL3FAAGS0015 |
| − | FORMULA C21H18O11 | + | FORMULA C21H18O11 |
| − | EXACTMASS 446.084911418 | + | EXACTMASS 446.084911418 |
| − | AVERAGEMASS 446.36102 | + | AVERAGEMASS 446.36102 |
| − | SMILES C(C(Oc(c4)ccc(c4)C(=C2)Oc(c3)c(c(cc(O)3)O)C(=O)2)1)(O)C(O)C(C(C(O)=O)O1)O | + | SMILES C(C(Oc(c4)ccc(c4)C(=C2)Oc(c3)c(c(cc(O)3)O)C(=O)2)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
-4.5039 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 -1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6617 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6617 0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 0.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 -2.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9514 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4969 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4969 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2273 1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9514 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2142 0.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 -2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 1.6788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5492 1.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8489 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8391 1.2922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6940 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3942 1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 1.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 1.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4690 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2142 1.4759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7418 -0.2872 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 0 0 0 0
22 23 1 1 0 0 0
23 24 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
20 22 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
24 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 -0.7751 0.0507
S SKP 5
ID FL3FAAGS0015
FORMULA C21H18O11
EXACTMASS 446.084911418
AVERAGEMASS 446.36102
SMILES C(C(Oc(c4)ccc(c4)C(=C2)Oc(c3)c(c(cc(O)3)O)C(=O)2)1)(O)C(O)C(C(C(O)=O)O1)O
M END
