Mol:FLIACAGS0001
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 |
| − | -3.3870 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3870 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8307 1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8307 1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2746 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2746 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2746 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2746 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6979 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6979 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1211 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1211 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1211 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1211 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6979 1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6979 1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3868 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3868 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8307 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8307 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6979 -0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6979 -0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5448 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5448 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5448 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5448 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0066 -0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0066 -0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5579 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5579 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5579 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5579 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0066 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0066 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0285 -0.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0285 -0.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8412 -0.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8412 -0.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7154 -0.5875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.7154 -0.5875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 2.0866 -1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0866 -1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6211 -0.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.6211 -0.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.2353 -0.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.2353 -0.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.7620 -0.4891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.7620 -0.4891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.2944 -0.7359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.2944 -0.7359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.1701 -0.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1701 -0.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3394 -0.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3394 -0.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7442 -0.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7442 -0.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6209 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6209 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3354 -1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3354 -1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7442 1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7442 1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2442 2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2442 2.5561 0.0000 C 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 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 |
| − | 18 20 1 0 0 0 0 | + | 18 20 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 24 27 1 0 0 0 0 | + | 24 27 1 0 0 0 0 |
| − | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 1 31 1 0 0 0 0 | + | 1 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 29 30 | + | M SAL 2 2 29 30 |
| − | M SBL 2 1 32 | + | M SBL 2 1 32 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 32 2.6209 -1.2776 | + | M SVB 2 32 2.6209 -1.2776 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 -3.7442 1.6901 | + | M SVB 1 34 -3.7442 1.6901 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIACAGS0001 | + | ID FLIACAGS0001 |
| − | KNApSAcK_ID C00010118 | + | KNApSAcK_ID C00010118 |
| − | NAME Prunetin 4'-O-glucoside;Prunetrin;Prunitrin;Prunitroside;Trifoside | + | NAME Prunetin 4'-O-glucoside;Prunetrin;Prunitrin;Prunitroside;Trifoside |
| − | CAS_RN 154-36-9 | + | CAS_RN 154-36-9 |
| − | 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
-3.3870 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8307 1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 0.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 1.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 1.4045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8307 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 -0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 -0.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5579 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0285 -0.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8412 -0.5324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 -0.5875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0866 -1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 -0.8696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2353 -0.9764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7620 -0.4891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.2944 -0.7359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1701 -0.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 -0.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7442 -0.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 -1.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 -1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2442 2.5561 0.0000 C 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 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
18 20 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
23 28 1 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
1 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 29 30
M SBL 2 1 32
M SMT 2 CH2OH
M SVB 2 32 2.6209 -1.2776
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 -3.7442 1.6901
S SKP 8
ID FLIACAGS0001
KNApSAcK_ID C00010118
NAME Prunetin 4'-O-glucoside;Prunetrin;Prunitrin;Prunitroside;Trifoside
CAS_RN 154-36-9
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
