Mol:FL3FAIGS0007
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 |
| − | -3.4961 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4961 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4961 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4961 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0451 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0451 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5940 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5940 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5940 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5940 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0451 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0451 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1429 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1429 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6919 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6919 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6919 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6919 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1429 -0.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1429 -0.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9713 -1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9713 -1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2410 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2410 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7813 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7813 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3215 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3215 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3215 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3215 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7813 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7813 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2410 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2410 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0451 -1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0451 -1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6785 0.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6785 0.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0400 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0400 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7056 1.3212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.7056 1.3212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.3179 0.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.3179 0.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.0634 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0634 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8133 0.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8133 0.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.2011 1.3212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.2011 1.3212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.4556 1.1083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.4556 1.1083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.9856 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9856 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7625 1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7625 1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7604 0.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7604 0.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5445 -0.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5445 -0.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4105 -1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4105 -1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5514 1.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5514 1.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1629 2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1629 2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3255 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3255 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0400 0.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0400 0.2640 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 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 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 19 1 0 0 0 0 | + | 22 19 1 0 0 0 0 |
| − | 14 30 1 0 0 0 0 | + | 14 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 16 32 1 0 0 0 0 | + | 16 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 24 34 1 0 0 0 0 | + | 24 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 34 35 | + | M SAL 3 2 34 35 |
| − | M SBL 3 1 37 | + | M SBL 3 1 37 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 37 3.3255 0.6765 | + | M SVB 3 37 3.3255 0.6765 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 35 -0.5514 1.2629 | + | M SVB 2 35 -0.5514 1.2629 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 -0.2191 -0.2848 | + | M SVB 1 33 -0.2191 -0.2848 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FAIGS0007 | + | ID FL3FAIGS0007 |
| − | KNApSAcK_ID C00004465 | + | KNApSAcK_ID C00004465 |
| − | NAME Tricin 4'-glucoside | + | NAME Tricin 4'-glucoside |
| − | CAS_RN 71855-50-0 | + | CAS_RN 71855-50-0 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)=CC(c(c21)c(O)cc(O)c1)=O | + | SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)=CC(c(c21)c(O)cc(O)c1)=O |
M END | M END | ||
| − | |||
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
-3.4961 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5940 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5940 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 -0.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -0.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -0.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -0.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 -0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3215 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 -1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6785 0.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0400 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 1.3212 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.3179 0.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0634 0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8133 0.6498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2011 1.3212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4556 1.1083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9856 1.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7625 1.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 0.9983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 -0.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4105 -1.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 1.2629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1629 2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0400 0.2640 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
3 18 1 0 0 0 0
15 19 1 0 0 0 0
20 1 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 19 1 0 0 0 0
14 30 1 0 0 0 0
30 31 1 0 0 0 0
16 32 1 0 0 0 0
32 33 1 0 0 0 0
24 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 37
M SMT 3 CH2OH
M SVB 3 37 3.3255 0.6765
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 -0.5514 1.2629
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 -0.2191 -0.2848
S SKP 8
ID FL3FAIGS0007
KNApSAcK_ID C00004465
NAME Tricin 4'-glucoside
CAS_RN 71855-50-0
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES [C@H](O4)(C(O)C([C@H]([C@@H](CO)4)O)O)Oc(c(OC)3)c(OC)cc(c3)C(O2)=CC(c(c21)c(O)cc(O)c1)=O
M END
