Mol:FL3FACCSS001
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -1.3834 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3834 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3834 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3834 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8271 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8271 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2708 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2708 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2708 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2708 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8271 -0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8271 -0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2855 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2855 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8418 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8418 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8418 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8418 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2855 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2855 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2855 -2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2855 -2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3979 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3979 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9649 -1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9649 -1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5318 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5318 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5318 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5318 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9649 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9649 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3979 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3979 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0986 0.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0986 0.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9395 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9395 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5817 1.7933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.5817 1.7933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.1873 1.3345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1873 1.3345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9304 0.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9304 0.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9235 0.0364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9235 0.0364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.4602 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4602 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7652 1.0776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.7652 1.0776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.0917 2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0917 2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2221 2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2221 2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5658 0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5658 0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5830 -0.9100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5830 -0.9100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5830 -0.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5830 -0.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0986 -0.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0986 -0.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5830 -1.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5830 -1.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9649 0.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9649 0.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8991 -2.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8991 -2.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2383 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2383 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2187 1.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2187 1.9928 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 19 1 0 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 20 1 0 0 0 0 | + | 25 20 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 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 6 23 1 0 0 0 0 | + | 6 23 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 29 31 1 0 0 0 0 | + | 29 31 1 0 0 0 0 |
| − | 29 32 2 0 0 0 0 | + | 29 32 2 0 0 0 0 |
| − | 19 29 1 0 0 0 0 | + | 19 29 1 0 0 0 0 |
| − | 16 33 1 0 0 0 0 | + | 16 33 1 0 0 0 0 |
| − | 3 34 1 0 0 0 0 | + | 3 34 1 0 0 0 0 |
| − | 25 35 1 0 0 0 0 | + | 25 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 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 2 35 36 | + | M SAL 1 2 35 36 |
| − | M SBL 1 1 38 | + | M SBL 1 1 38 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 38 -0.2383 1.1034 | + | M SVB 1 38 -0.2383 1.1034 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FACCSS001 | + | ID FL3FACCSS001 |
| − | KNApSAcK_ID C00006084 | + | KNApSAcK_ID C00006084 |
| − | NAME Orientin 7-O-sulfate | + | NAME Orientin 7-O-sulfate |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C21H20O14S | + | FORMULA C21H20O14S |
| − | EXACTMASS 528.057376038 | + | EXACTMASS 528.057376038 |
| − | AVERAGEMASS 528.4411 | + | AVERAGEMASS 528.4411 |
| − | SMILES c(c(OS(O)(=O)=O)1)c(c(C(=O)4)c(OC(=C4)c(c3)cc(c(O)c3)O)c1[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)O)O | + | SMILES c(c(OS(O)(=O)=O)1)c(c(C(=O)4)c(OC(=C4)c(c3)cc(c(O)c3)O)c1[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)O)O |
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
-1.3834 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3834 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 -2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 -1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 0.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 1.7933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1873 1.3345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9304 0.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9235 0.0364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4602 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 1.0776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.0917 2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -0.9100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -0.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -0.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -1.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 0.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -2.5849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 1.9928 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
15 18 1 0 0 0 0
1 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
6 23 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
19 29 1 0 0 0 0
16 33 1 0 0 0 0
3 34 1 0 0 0 0
25 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 35 36
M SBL 1 1 38
M SMT 1 CH2OH
M SVB 1 38 -0.2383 1.1034
S SKP 8
ID FL3FACCSS001
KNApSAcK_ID C00006084
NAME Orientin 7-O-sulfate
CAS_RN -
FORMULA C21H20O14S
EXACTMASS 528.057376038
AVERAGEMASS 528.4411
SMILES c(c(OS(O)(=O)=O)1)c(c(C(=O)4)c(OC(=C4)c(c3)cc(c(O)c3)O)c1[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)O)O
M END
