Mol:FL1D1AGS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 31 33 0 0 0 0 0 0 0 0999 V2000 | + | 31 33 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.1602 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1602 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1602 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1602 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6954 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6954 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2307 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2307 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2307 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2307 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6954 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6954 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6954 -0.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6954 -0.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2337 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2337 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6969 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6969 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1601 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1601 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6234 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6234 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0866 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0866 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5498 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5498 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5498 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5498 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0866 1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0866 1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6234 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6234 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2337 -0.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2337 -0.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0130 1.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0130 1.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6259 -0.6507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.6259 -0.6507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.2796 -1.1077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2796 -1.1077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7810 -0.9138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7810 -0.9138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.2614 -0.9196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.2614 -0.9196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6495 -0.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6495 -0.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1588 -0.7418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.1588 -0.7418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.0710 -0.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0710 -0.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6064 -1.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6064 -1.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4954 -1.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4954 -1.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1998 1.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1998 1.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9475 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9475 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4284 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4284 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4142 0.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4142 0.1529 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 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
| − | 4 8 1 0 0 0 0 | + | 4 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 8 17 2 0 0 0 0 | + | 8 17 2 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 19 25 1 0 0 0 0 | + | 19 25 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 7 1 0 0 0 0 | + | 22 7 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 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 30 31 | + | M SAL 2 2 30 31 |
| − | M SBL 2 1 32 | + | M SBL 2 1 32 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 32 -2.4284 -0.0148 | + | M SVB 2 32 -2.4284 -0.0148 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 30 | + | M SBL 1 1 30 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 30 -1.0492 1.3934 | + | M SVB 1 30 -1.0492 1.3934 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1D1AGS0003 | + | ID FL1D1AGS0003 |
| − | KNApSAcK_ID C00007990 | + | KNApSAcK_ID C00007990 |
| − | NAME 4'-O-Methyldavidioside | + | NAME 4'-O-Methyldavidioside |
| − | CAS_RN 65428-05-9 | + | CAS_RN 65428-05-9 |
| − | FORMULA C22H26O9 | + | FORMULA C22H26O9 |
| − | EXACTMASS 434.15768243 | + | EXACTMASS 434.15768243 |
| − | AVERAGEMASS 434.43644 | + | AVERAGEMASS 434.43644 |
| − | SMILES c(C(=O)CCc(c3)ccc(O)c3)(c(O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)1)ccc(OC)c1 | + | SMILES c(C(=O)CCc(c3)ccc(O)c3)(c(O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)1)ccc(OC)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-1.1602 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6954 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6954 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6954 -0.2795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1601 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6234 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 -0.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 1.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 -0.6507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2796 -1.1077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7810 -0.9138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2614 -0.9196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6495 -0.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1588 -0.7418 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.0710 -0.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 -1.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4954 -1.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1998 1.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9475 1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4142 0.1529 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 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
8 17 2 0 0 0 0
14 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 7 1 0 0 0 0
1 28 1 0 0 0 0
28 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 32
M SMT 2 CH2OH
M SVB 2 32 -2.4284 -0.0148
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 30
M SMT 1 OCH3
M SVB 1 30 -1.0492 1.3934
S SKP 8
ID FL1D1AGS0003
KNApSAcK_ID C00007990
NAME 4'-O-Methyldavidioside
CAS_RN 65428-05-9
FORMULA C22H26O9
EXACTMASS 434.15768243
AVERAGEMASS 434.43644
SMILES c(C(=O)CCc(c3)ccc(O)c3)(c(O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)1)ccc(OC)c1
M END
