Mol:FL3FACGSS002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.7030 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7030 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7030 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7030 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2519 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2519 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8008 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8008 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8008 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8008 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2519 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2519 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3498 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3498 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8987 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8987 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8987 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8987 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3498 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3498 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3498 -1.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3498 -1.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4478 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4478 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0119 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0119 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4716 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4716 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4716 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4716 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0119 1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0119 1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4478 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4478 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2225 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2225 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2519 -1.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2519 -1.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0660 1.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0660 1.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1171 0.3833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1171 0.3833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1171 1.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1171 1.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1171 -0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1171 -0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8989 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8989 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4369 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4369 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0492 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0492 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7947 0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7947 0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5446 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5446 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9324 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9324 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1869 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1869 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7169 0.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7169 0.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4938 0.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4938 0.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.4917 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.4917 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.3001 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3001 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8989 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8989 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0996 0.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0996 0.0680 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 1 1 0 0 0 0 | + | 18 1 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 |
| − | 18 21 1 0 0 0 0 | + | 18 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 2 0 0 0 0 |
| − | 21 24 1 0 0 0 0 | + | 21 24 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 1 0 0 0 | + | 26 27 1 1 0 0 0 |
| − | 27 28 1 1 0 0 0 | + | 27 28 1 1 0 0 0 |
| − | 29 28 1 1 0 0 0 | + | 29 28 1 1 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 25 1 0 0 0 0 | + | 30 25 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
| − | 29 33 1 0 0 0 0 | + | 29 33 1 0 0 0 0 |
| − | 28 34 1 0 0 0 0 | + | 28 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 14 36 1 0 0 0 0 | + | 14 36 1 0 0 0 0 |
| − | 26 36 1 0 0 0 0 | + | 26 36 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FACGSS002 | + | ID FL3FACGSS002 |
| − | KNApSAcK_ID C00004327 | + | KNApSAcK_ID C00004327 |
| − | NAME Luteolin 7-sulfate-3'-glucoside | + | NAME Luteolin 7-sulfate-3'-glucoside |
| − | CAS_RN 33530-70-0 | + | CAS_RN 33530-70-0 |
| − | FORMULA C21H20O14S | + | FORMULA C21H20O14S |
| − | EXACTMASS 528.057376038 | + | EXACTMASS 528.057376038 |
| − | AVERAGEMASS 528.4411 | + | AVERAGEMASS 528.4411 |
| − | SMILES c(c2)(C(=C4)Oc(c(C(=O)4)3)cc(cc(O)3)OS(O)(=O)=O)cc(c(O)c2)OC(O1)C(O)C(O)C(O)C1CO | + | SMILES c(c2)(C(=C4)Oc(c(C(=O)4)3)cc(cc(O)3)OS(O)(=O)=O)cc(c(O)c2)OC(O1)C(O)C(O)C(O)C1CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-2.7030 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7030 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8008 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8008 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 -0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 0.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 -1.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4478 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4716 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4478 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 -1.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 1.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 0.3833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 1.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 -0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8989 0.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0492 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 0.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9324 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1869 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7169 0.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 0.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3001 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8989 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0996 0.0680 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 1 1 0 0 0 0
3 19 1 0 0 0 0
15 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
27 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 25 1 0 0 0 0
25 31 1 0 0 0 0
30 32 1 0 0 0 0
29 33 1 0 0 0 0
28 34 1 0 0 0 0
34 35 1 0 0 0 0
14 36 1 0 0 0 0
26 36 1 0 0 0 0
S SKP 8
ID FL3FACGSS002
KNApSAcK_ID C00004327
NAME Luteolin 7-sulfate-3'-glucoside
CAS_RN 33530-70-0
FORMULA C21H20O14S
EXACTMASS 528.057376038
AVERAGEMASS 528.4411
SMILES c(c2)(C(=C4)Oc(c(C(=O)4)3)cc(cc(O)3)OS(O)(=O)=O)cc(c(O)c2)OC(O1)C(O)C(O)C(O)C1CO
M END
