Mol:FL4DAGNSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.4830 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4830 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9622 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9622 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4413 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4413 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4413 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4413 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9622 0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9622 0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4830 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4830 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9204 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9204 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3995 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3995 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3995 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3995 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9204 0.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9204 0.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9204 -1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9204 -1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9622 -1.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9622 -1.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9898 0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9898 0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0436 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0436 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1802 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1802 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7089 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7089 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2376 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2376 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2376 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2376 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7089 1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7089 1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1802 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1802 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3846 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3846 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0641 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0641 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7663 1.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7663 1.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7089 1.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7089 1.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7089 2.1948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7089 2.1948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2786 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2786 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0835 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0835 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7089 2.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7089 2.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7663 -0.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7663 -0.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1044 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1044 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4187 -2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4187 -2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0471 -2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0471 -2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3614 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3614 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0471 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0471 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4187 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4187 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3613 -0.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3613 -0.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9898 -1.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9898 -1.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3613 -2.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3613 -2.7311 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 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 2 12 1 0 0 0 0 | + | 2 12 1 0 0 0 0 |
| − | 6 13 1 0 0 0 0 | + | 6 13 1 0 0 0 0 |
| − | 8 14 1 0 0 0 0 | + | 8 14 1 0 0 0 0 |
| − | 9 15 1 0 0 0 0 | + | 9 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 2 0 0 0 0 | + | 19 20 2 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 14 21 1 0 0 0 0 | + | 14 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 18 23 1 0 0 0 0 | + | 18 23 1 0 0 0 0 |
| − | 19 24 1 0 0 0 0 | + | 19 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
| − | 25 27 2 0 0 0 0 | + | 25 27 2 0 0 0 0 |
| − | 25 28 1 0 0 0 0 | + | 25 28 1 0 0 0 0 |
| − | 17 29 1 0 0 0 0 | + | 17 29 1 0 0 0 0 |
| − | 21 30 1 0 0 0 0 | + | 21 30 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
| − | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
| − | 34 36 1 0 0 0 0 | + | 34 36 1 0 0 0 0 |
| − | 33 37 1 0 0 0 0 | + | 33 37 1 0 0 0 0 |
| − | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DAGNSS001 | + | ID FL4DAGNSS001 |
| − | KNApSAcK_ID C00008747 | + | KNApSAcK_ID C00008747 |
| − | NAME Myricatin | + | NAME Myricatin |
| − | CAS_RN 87338-96-3 | + | CAS_RN 87338-96-3 |
| − | FORMULA C22H16O15S | + | FORMULA C22H16O15S |
| − | EXACTMASS 552.020990532 | + | EXACTMASS 552.020990532 |
| − | AVERAGEMASS 552.4194400000001 | + | AVERAGEMASS 552.4194400000001 |
| − | SMILES Oc(c(O)4)cc(cc(O)4)C(=O)OC(C1c(c3)cc(OS(O)(=O)=O)c(O)c3O)C(=O)c(c2O)c(cc(c2)O)O1 | + | SMILES Oc(c(O)4)cc(cc(O)4)C(=O)OC(C1c(c3)cc(OS(O)(=O)=O)c(O)c3O)C(=O)c(c2O)c(cc(c2)O)O1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-2.4830 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4413 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4830 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 -0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3995 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 0.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 -1.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9898 0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 -0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 1.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0641 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 1.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 1.7337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 2.1948 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2786 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0835 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7089 2.7311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7663 -0.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 -2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 -2.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 -1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -0.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 -1.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -2.7311 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
2 12 1 0 0 0 0
6 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 15 1 0 0 0 0
14 21 1 0 0 0 0
21 22 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
17 29 1 0 0 0 0
21 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 30 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
32 38 1 0 0 0 0
S SKP 8
ID FL4DAGNSS001
KNApSAcK_ID C00008747
NAME Myricatin
CAS_RN 87338-96-3
FORMULA C22H16O15S
EXACTMASS 552.020990532
AVERAGEMASS 552.4194400000001
SMILES Oc(c(O)4)cc(cc(O)4)C(=O)OC(C1c(c3)cc(OS(O)(=O)=O)c(O)c3O)C(=O)c(c2O)c(cc(c2)O)O1
M END
