Mol:FL3FE9GS0003
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 |
| − | -0.0548 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0548 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0548 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0548 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6515 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6515 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3579 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3579 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3579 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3579 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6515 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6515 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0642 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0642 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7705 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7705 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7705 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7705 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0642 0.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0642 0.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0642 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0642 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4766 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4766 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1965 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1965 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9163 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9163 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.9163 1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9163 1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1965 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1965 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4766 1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4766 1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0526 -0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0526 -0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3980 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3980 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4552 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4552 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5455 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5455 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2066 -0.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2066 -0.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0314 -1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0314 -1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.9163 -1.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9163 -1.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2315 -1.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2315 -1.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5631 -1.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5631 -1.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7541 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7541 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7608 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7608 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6515 -1.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6515 -1.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6958 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6958 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.7433 -0.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7433 -0.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1725 0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1725 0.4147 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 19 1 1 0 0 0 | + | 18 19 1 1 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 18 1 0 0 0 0 | + | 23 18 1 0 0 0 0 |
| − | 18 24 1 0 0 0 0 | + | 18 24 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 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 |
| − | 27 2 1 0 0 0 0 | + | 27 2 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 3 29 1 0 0 0 0 | + | 3 29 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 |
| − | 23 30 1 0 0 0 0 | + | 23 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 0.6645 -0.6491 | + | M SBV 1 35 0.6645 -0.6491 |
| − | S SKP 5 | + | S SKP 5 |
| − | ID FL3FE9GS0003 | + | ID FL3FE9GS0003 |
| − | FORMULA C21H18O11 | + | FORMULA C21H18O11 |
| − | EXACTMASS 446.084911418 | + | EXACTMASS 446.084911418 |
| − | AVERAGEMASS 446.36102 | + | AVERAGEMASS 446.36102 |
| − | SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c(O)1)c(O)cc(O2)c(C(=O)C=C(c(c3)cccc3)2)1)O)O | + | SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c(O)1)c(O)cc(O2)c(C(=O)C=C(c(c3)cccc3)2)1)O)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
-0.0548 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 0.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 0.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4766 1.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0526 -0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 -1.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5455 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 -0.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 -1.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9163 -1.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2315 -1.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 -1.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7541 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 0.6873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 -1.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6958 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 -0.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 0.4147 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 19 1 1 0 0 0
19 20 1 1 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
27 2 1 0 0 0 0
1 28 1 0 0 0 0
3 29 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
23 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 0.6645 -0.6491
S SKP 5
ID FL3FE9GS0003
FORMULA C21H18O11
EXACTMASS 446.084911418
AVERAGEMASS 446.36102
SMILES C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c(O)1)c(O)cc(O2)c(C(=O)C=C(c(c3)cccc3)2)1)O)O
M END
