Mol:FL3FAACSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.3834 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3834 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3834 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3834 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8271 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8271 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2708 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2708 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2708 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2708 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8271 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8271 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2855 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2855 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8418 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8418 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8418 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8418 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2855 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2855 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2855 -2.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2855 -2.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3979 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3979 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9649 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9649 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5318 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5318 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5318 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5318 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9649 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9649 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3979 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3979 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0986 0.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0986 0.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9395 -0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9395 -0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5817 1.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.5817 1.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -1.1873 1.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1873 1.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9304 0.7446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9304 0.7446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9235 0.1071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9235 0.1071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.4602 0.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4602 0.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7652 1.1483 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.7652 1.1483 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -1.0917 2.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0917 2.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2221 2.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2221 2.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5658 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5658 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5830 -0.8394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5830 -0.8394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5830 -0.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5830 -0.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0986 -0.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0986 -0.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5830 -1.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5830 -1.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8271 -2.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8271 -2.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2383 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2383 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2187 2.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2187 2.0635 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 |
| − | 3 33 1 0 0 0 0 | + | 3 33 1 0 0 0 0 |
| − | 25 34 1 0 0 0 0 | + | 25 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 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 34 35 | + | M SAL 1 2 34 35 |
| − | M SBL 1 1 37 | + | M SBL 1 1 37 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 37 -0.2383 1.1741 | + | M SVB 1 37 -0.2383 1.1741 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAACSS001 | + | ID FL3FAACSS001 |
| − | KNApSAcK_ID C00006087 | + | KNApSAcK_ID C00006087 |
| − | NAME Vitexin 7-O-sulfate | + | NAME Vitexin 7-O-sulfate |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C21H20O13S | + | FORMULA C21H20O13S |
| − | EXACTMASS 512.062461416 | + | EXACTMASS 512.062461416 |
| − | AVERAGEMASS 512.4417 | + | AVERAGEMASS 512.4417 |
| − | SMILES c(c(OS(O)(=O)=O)1)c(c(C(=O)4)c(OC(=C4)c(c3)ccc(O)c3)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)ccc(O)c3)c1[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)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/
35 38 0 0 0 0 0 0 0 0999 V2000
-1.3834 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3834 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2708 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 -2.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2855 -2.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 0.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9395 -0.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5817 1.8640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1873 1.4052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9304 0.7446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9235 0.1071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4602 0.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 1.1483 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.0917 2.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2221 2.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -0.8394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -0.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 -0.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -1.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -2.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2383 1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 2.0635 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
3 33 1 0 0 0 0
25 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 34 35
M SBL 1 1 37
M SMT 1 CH2OH
M SVB 1 37 -0.2383 1.1741
S SKP 8
ID FL3FAACSS001
KNApSAcK_ID C00006087
NAME Vitexin 7-O-sulfate
CAS_RN -
FORMULA C21H20O13S
EXACTMASS 512.062461416
AVERAGEMASS 512.4417
SMILES c(c(OS(O)(=O)=O)1)c(c(C(=O)4)c(OC(=C4)c(c3)ccc(O)c3)c1[C@@H]([C@H]2O)OC(CO)[C@@H]([C@@H]2O)O)O
M END
