Mol:FL5FFAGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -0.5309 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5309 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5309 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5309 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0254 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0254 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5817 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5817 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5817 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5817 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0254 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0254 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1380 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1380 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6943 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6943 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6943 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6943 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1380 0.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1380 0.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1380 -1.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1380 -1.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2504 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2504 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8174 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8174 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3844 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3844 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3844 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3844 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8174 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8174 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2504 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2504 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0870 0.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0870 0.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1277 -0.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1277 -0.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0254 -1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0254 -1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8687 1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8687 1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0254 1.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0254 1.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4154 0.3559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.4154 0.3559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.0099 -0.1793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.0099 -0.1793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.4261 0.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.4261 0.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8176 0.0410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8176 0.0410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2721 0.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2721 0.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8685 0.2491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.8685 0.2491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.9367 0.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9367 0.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3926 -0.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3926 -0.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0916 -0.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0916 -0.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0891 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0891 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0648 1.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0648 1.1742 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 |
| − | 3 20 1 0 0 0 0 | + | 3 20 1 0 0 0 0 |
| − | 21 15 1 0 0 0 0 | + | 21 15 1 0 0 0 0 |
| − | 6 22 1 0 0 0 0 | + | 6 22 1 0 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 26 25 1 1 0 0 0 | + | 26 25 1 1 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 23 1 0 0 0 0 | + | 28 23 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 31 1 0 0 0 0 | + | 25 31 1 0 0 0 0 |
| − | 26 18 1 0 0 0 0 | + | 26 18 1 0 0 0 0 |
| − | 28 32 1 0 0 0 0 | + | 28 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 -3.0891 0.9552 | + | M SVB 1 35 -3.0891 0.9552 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FFAGS0002 | + | ID FL5FFAGS0002 |
| − | KNApSAcK_ID C00005337 | + | KNApSAcK_ID C00005337 |
| − | NAME Herbacetin 7-glucoside | + | NAME Herbacetin 7-glucoside |
| − | CAS_RN 35815-07-7 | + | CAS_RN 35815-07-7 |
| − | 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(c34)C(C(O)=C(O3)c(c2)ccc(O)c2)=O)O)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c4O)cc(c(c34)C(C(O)=C(O3)c(c2)ccc(O)c2)=O)O)(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
-0.5309 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 0.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -1.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3844 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 0.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1277 -0.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 -1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8687 1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 1.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4154 0.3559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0099 -0.1793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4261 0.0477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8176 0.0410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2721 0.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8685 0.2491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9367 0.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3926 -0.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0916 -0.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0891 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0648 1.1742 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
3 20 1 0 0 0 0
21 15 1 0 0 0 0
6 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
26 18 1 0 0 0 0
28 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 -3.0891 0.9552
S SKP 8
ID FL5FFAGS0002
KNApSAcK_ID C00005337
NAME Herbacetin 7-glucoside
CAS_RN 35815-07-7
FORMULA C21H20O12
EXACTMASS 464.095476104
AVERAGEMASS 464.37629999999996
SMILES [C@@H]([C@@H]1Oc(c4O)cc(c(c34)C(C(O)=C(O3)c(c2)ccc(O)c2)=O)O)(O)[C@@H](O)[C@@H](O)C(O1)CO
M END
