Mol:FL5FEAGS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5488 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5488 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5488 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5488 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0075 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0075 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5638 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5638 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5638 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5638 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0075 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0075 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1201 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1201 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6764 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6764 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6764 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6764 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1201 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1201 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1201 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1201 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2325 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2325 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7994 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7994 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3664 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3664 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3664 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3664 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7994 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7994 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2325 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2325 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1049 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1049 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1098 -0.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1098 -0.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9332 1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9332 1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3558 0.1810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.3558 0.1810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.9386 -0.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.9386 -0.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3379 -0.1360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3379 -0.1360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7583 -0.1298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7583 -0.1298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1795 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1795 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7050 0.0142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7050 0.0142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.0199 0.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0199 0.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3323 -0.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3323 -0.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9938 -0.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9938 -0.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0075 -1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0075 -1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1049 -0.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1049 -0.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6687 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6687 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4965 1.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4965 1.0797 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 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 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 18 1 0 0 0 0 | + | 24 18 1 0 0 0 0 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 2 31 1 0 0 0 0 | + | 2 31 1 0 0 0 0 |
| − | 26 32 1 0 0 0 0 | + | 26 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 35 -2.4588 0.4562 | + | M SVB 1 35 -2.4588 0.4562 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEAGS0001 | + | ID FL5FEAGS0001 |
| − | KNApSAcK_ID C00005307 | + | KNApSAcK_ID C00005307 |
| − | NAME 6-Hydroxykaempferol 7-glucoside | + | NAME 6-Hydroxykaempferol 7-glucoside |
| − | CAS_RN 70056-55-2 | + | CAS_RN 70056-55-2 |
| − | FORMULA C21H20O12 | + | FORMULA C21H20O12 |
| − | EXACTMASS 464.095476104 | + | EXACTMASS 464.095476104 |
| − | AVERAGEMASS 464.37629999999996 | + | AVERAGEMASS 464.37629999999996 |
| − | SMILES [C@@H]([C@@H]1Oc(c4O)cc(c(c4O)3)OC(=C(C3=O)O)c(c2)ccc(O)c2)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c4O)cc(c(c4O)3)OC(=C(C3=O)O)c(c2)ccc(O)c2)(O)[C@@H](O)[C@@H](O)C(O1)CO |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.5488 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5488 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 -0.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 -1.3476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2325 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7994 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2325 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1098 -0.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9332 1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3558 0.1810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9386 -0.3696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3379 -0.1360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7583 -0.1298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1795 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7050 0.0142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.0199 0.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3323 -0.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9938 -0.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 -1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1049 -0.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 0.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4965 1.0797 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
1 18 1 0 0 0 0
8 19 1 0 0 0 0
20 15 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
3 30 1 0 0 0 0
2 31 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 CH2OH
M SVB 1 35 -2.4588 0.4562
S SKP 8
ID FL5FEAGS0001
KNApSAcK_ID C00005307
NAME 6-Hydroxykaempferol 7-glucoside
CAS_RN 70056-55-2
FORMULA C21H20O12
EXACTMASS 464.095476104
AVERAGEMASS 464.37629999999996
SMILES [C@@H]([C@@H]1Oc(c4O)cc(c(c4O)3)OC(=C(C3=O)O)c(c2)ccc(O)c2)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
