Mol:FLIACAGS0002
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 |
| − | -1.1372 1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1372 1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5809 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5809 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0248 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0248 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0248 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0248 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5519 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5519 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1287 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1287 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1287 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1287 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5519 1.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5519 1.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1370 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1370 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5809 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5809 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5558 -0.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5558 -0.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7050 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7050 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7050 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7050 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2564 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2564 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8077 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8077 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8077 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8077 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2564 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2564 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3591 -0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3591 -0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5809 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5809 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5186 -0.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.5186 -0.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.1724 -1.4398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1724 -1.4398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6738 -1.2459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6738 -1.2459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.1542 -1.2516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1542 -1.2516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.5423 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5423 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0516 -1.0739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.0516 -1.0739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.3591 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3591 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7122 -1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7122 -1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3881 -1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3881 -1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4944 1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4944 1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9943 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9943 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6253 -0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6253 -0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3010 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3010 0.1431 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 |
| − | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
| − | 10 19 1 0 0 0 0 | + | 10 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 |
| − | 23 19 1 0 0 0 0 | + | 23 19 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 |
| − | 25 31 1 0 0 0 0 | + | 25 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 -2.2572 -0.1573 | + | M SVB 2 34 -2.2572 -0.1573 |
| − | 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 -1.4944 1.7255 | + | M SVB 1 32 -1.4944 1.7255 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIACAGS0002 | + | ID FLIACAGS0002 |
| − | KNApSAcK_ID C00010167 | + | KNApSAcK_ID C00010167 |
| − | NAME Prunetin 5-O-glucoside;Prunetinoside | + | NAME Prunetin 5-O-glucoside;Prunetinoside |
| − | CAS_RN 89595-66-4 | + | CAS_RN 89595-66-4 |
| − | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
| − | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
| − | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
| − | SMILES [C@@H](Oc(c32)cc(OC)cc(OC=C(c(c4)ccc(c4)O)C3=O)2)([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O | + | SMILES [C@@H](Oc(c32)cc(OC)cc(OC=C(c(c4)ccc(c4)O)C3=O)2)([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)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
-1.1372 1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1287 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 1.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 -0.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3591 -0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 -0.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1724 -1.4398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6738 -1.2459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1542 -1.2516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5423 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 -1.0739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3591 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7122 -1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4944 1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 -0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 0.1431 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
15 18 1 0 0 0 0
10 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
23 19 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
25 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 -2.2572 -0.1573
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 -1.4944 1.7255
S SKP 8
ID FLIACAGS0002
KNApSAcK_ID C00010167
NAME Prunetin 5-O-glucoside;Prunetinoside
CAS_RN 89595-66-4
FORMULA C22H22O10
EXACTMASS 446.121296924
AVERAGEMASS 446.40408
SMILES [C@@H](Oc(c32)cc(OC)cc(OC=C(c(c4)ccc(c4)O)C3=O)2)([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O
M END
