Mol:FL3FEANSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 26 28 0 0 0 0 0 0 0 0999 V2000 | + | 26 28 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.6592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6592 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6592 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0553 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0553 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7697 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7697 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0553 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0553 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3737 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3737 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0881 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0881 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0881 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0881 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3737 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3737 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9131 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9131 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1987 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1987 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4842 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4842 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0553 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0553 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8026 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8026 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8026 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8026 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3737 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3737 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6276 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6276 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5171 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5171 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8026 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8026 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6276 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6276 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9776 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9776 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8026 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8026 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 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 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 5 7 1 0 0 0 0 | + | 5 7 1 0 0 0 0 |
| − | 1 8 1 0 0 0 0 | + | 1 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 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 2 1 0 0 0 0 | + | 11 2 1 0 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 7 1 0 0 0 0 | + | 16 7 1 0 0 0 0 |
| − | 3 17 2 0 0 0 0 | + | 3 17 2 0 0 0 0 |
| − | 9 18 1 0 0 0 0 | + | 9 18 1 0 0 0 0 |
| − | 10 19 1 0 0 0 0 | + | 10 19 1 0 0 0 0 |
| − | 11 20 1 0 0 0 0 | + | 11 20 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 18 23 1 0 0 0 0 | + | 18 23 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 23 26 1 0 0 0 0 | + | 23 26 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FEANSS001 | + | ID FL3FEANSS001 |
| − | KNApSAcK_ID C00010272 | + | KNApSAcK_ID C00010272 |
| − | NAME Hispidulin 7-sulfate | + | NAME Hispidulin 7-sulfate |
| − | CAS_RN 110209-96-6 | + | CAS_RN 110209-96-6 |
| − | FORMULA C16H12O9S | + | FORMULA C16H12O9S |
| − | EXACTMASS 380.020202672 | + | EXACTMASS 380.020202672 |
| − | AVERAGEMASS 380.32708 | + | AVERAGEMASS 380.32708 |
| − | SMILES COc(c(O)1)c(cc(O2)c(C(=O)C=C2c(c3)ccc(O)c3)1)OS(O)(=O)=O | + | SMILES COc(c(O)1)c(cc(O2)c(C(=O)C=C2c(c3)ccc(O)c3)1)OS(O)(=O)=O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
-0.6592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6592 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3737 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3737 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1987 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0553 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3737 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6276 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5171 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6276 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9776 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 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 1 0 0 0 0
5 7 1 0 0 0 0
1 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 2 1 0 0 0 0
7 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 7 1 0 0 0 0
3 17 2 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
14 21 1 0 0 0 0
19 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
S SKP 8
ID FL3FEANSS001
KNApSAcK_ID C00010272
NAME Hispidulin 7-sulfate
CAS_RN 110209-96-6
FORMULA C16H12O9S
EXACTMASS 380.020202672
AVERAGEMASS 380.32708
SMILES COc(c(O)1)c(cc(O2)c(C(=O)C=C2c(c3)ccc(O)c3)1)OS(O)(=O)=O
M END
