Mol:FL5FFCNS0011
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 25 27 0 0 0 0 0 0 0 0999 V2000 | + | 25 27 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.9630 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9630 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9630 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8504 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8504 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2622 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2622 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2941 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2941 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9523 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9523 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3853 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3853 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8183 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8183 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5191 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5191 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4067 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4067 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9523 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9523 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6687 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6687 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1101 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1101 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1286 0.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1286 0.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6920 1.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6920 1.6570 0.0000 C 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 |
| − | 8 18 1 0 0 0 0 | + | 8 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
| − | 16 22 1 0 0 0 0 | + | 16 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 6 24 1 0 0 0 0 | + | 6 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 24 25 | + | M SAL 2 2 24 25 |
| − | M SBL 2 1 26 | + | M SBL 2 1 26 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 26 -1.1286 0.7574 | + | M SVB 2 26 -1.1286 0.7574 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 22 23 | + | M SAL 1 2 22 23 |
| − | M SBL 1 1 24 | + | M SBL 1 1 24 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 24 1.6687 1.7424 | + | M SVB 1 24 1.6687 1.7424 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFCNS0011 | + | ID FL5FFCNS0011 |
| − | KNApSAcK_ID C00004731 | + | KNApSAcK_ID C00004731 |
| − | NAME Limocitrin | + | NAME Limocitrin |
| − | CAS_RN 489-33-8 | + | CAS_RN 489-33-8 |
| − | FORMULA C17H14O8 | + | FORMULA C17H14O8 |
| − | EXACTMASS 346.068867424 | + | EXACTMASS 346.068867424 |
| − | AVERAGEMASS 346.28826 | + | AVERAGEMASS 346.28826 |
| − | SMILES COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c1c(OC)c(O)c2 | + | SMILES COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c1c(OC)c(O)c2 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
25 27 0 0 0 0 0 0 0 0999 V2000
-1.9630 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 0.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6920 1.6570 0.0000 C 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
8 18 1 0 0 0 0
1 19 1 0 0 0 0
3 20 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
22 23 1 0 0 0 0
6 24 1 0 0 0 0
24 25 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 24 25
M SBL 2 1 26
M SMT 2 OCH3
M SVB 2 26 -1.1286 0.7574
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 24
M SMT 1 OCH3
M SVB 1 24 1.6687 1.7424
S SKP 8
ID FL5FFCNS0011
KNApSAcK_ID C00004731
NAME Limocitrin
CAS_RN 489-33-8
FORMULA C17H14O8
EXACTMASS 346.068867424
AVERAGEMASS 346.28826
SMILES COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c1c(OC)c(O)c2
M END
