Mol:FLIACAGS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.6236 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6236 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0673 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0673 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5112 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5112 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5112 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5112 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9344 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9344 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3577 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3577 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3577 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3577 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9344 1.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9344 1.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6234 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6234 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0673 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0673 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9344 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9344 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7814 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7814 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7814 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7814 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2300 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2300 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3213 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3213 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3213 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3213 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2300 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2300 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6906 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6906 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0673 -0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0673 -0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0537 -0.6173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.0537 -0.6173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.7529 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.7529 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.3314 -0.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3314 -0.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9134 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9134 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.2143 -0.6173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.2143 -0.6173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.6357 -0.7825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.6357 -0.7825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.4951 -0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4951 -0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6773 -0.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6773 -0.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2143 0.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2143 0.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9808 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9808 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4807 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4807 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1130 -1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1130 -1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1130 -2.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1130 -2.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 7 2 0 0 0 0 | + | 6 7 2 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 3 1 0 0 0 0 | + | 8 3 1 0 0 0 0 |
| − | 1 9 1 0 0 0 0 | + | 1 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 5 11 2 0 0 0 0 | + | 5 11 2 0 0 0 0 |
| − | 6 12 1 0 0 0 0 | + | 6 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 |
| − | 18 15 1 0 0 0 0 | + | 18 15 1 0 0 0 0 |
| − | 10 19 1 0 0 0 0 | + | 10 19 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 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 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 |
| − | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
| − | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
| − | 21 18 1 0 0 0 0 | + | 21 18 1 0 0 0 0 |
| − | 1 29 1 0 0 0 0 | + | 1 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 34 3.2663 -1.1116 | + | M SVB 2 34 3.2663 -1.1116 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
| − | M SBL 1 1 32 | + | M SBL 1 1 32 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 32 -3.9808 1.5241 | + | M SVB 1 32 -3.9808 1.5241 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIACAGS0003 | + | ID FLIACAGS0003 |
| − | KNApSAcK_ID C00010168 | + | KNApSAcK_ID C00010168 |
| − | NAME Prunetin 4'-O-galactoside | + | NAME Prunetin 4'-O-galactoside |
| − | CAS_RN 117007-27-9 | + | CAS_RN 117007-27-9 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES c(c43)(c(cc(c4)OC)O)C(C(=CO3)c(c2)ccc(c2)O[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O)=O | + | SMILES c(c43)(c(cc(c4)OC)O)C(C(=CO3)c(c2)ccc(c2)O[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-3.6236 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 1.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7814 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6906 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 -0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0537 -0.6173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7529 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3314 -0.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2143 -0.6173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6357 -0.7825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4951 -0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6773 -0.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 0.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9808 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4807 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 -1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 -2.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 3 1 0 0 0 0
1 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
6 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
18 15 1 0 0 0 0
10 19 1 0 0 0 0
20 21 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 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 18 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
23 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 3.2663 -1.1116
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -3.9808 1.5241
S SKP 8
ID FLIACAGS0003
KNApSAcK_ID C00010168
NAME Prunetin 4'-O-galactoside
CAS_RN 117007-27-9
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES c(c43)(c(cc(c4)OC)O)C(C(=CO3)c(c2)ccc(c2)O[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O)=O
M END
