Mol:FL1D1AGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.2014 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2014 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2014 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2014 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7367 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7367 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2719 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2719 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2719 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2719 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7367 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7367 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7367 -0.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7367 -0.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1925 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1925 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6557 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6557 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1189 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1189 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5821 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5821 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0453 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0453 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5085 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5085 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5085 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5085 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0453 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0453 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5821 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5821 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1925 -0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1925 -0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5396 1.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5396 1.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5846 -0.4952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.5846 -0.4952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.2384 -0.9523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2384 -0.9523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.7398 -0.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.7398 -0.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.2201 -0.7641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.2201 -0.7641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6083 -0.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6083 -0.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1176 -0.5864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.1176 -0.5864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.0297 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0297 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5652 -1.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5652 -1.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4541 -1.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4541 -1.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9717 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9717 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3872 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3872 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3730 0.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3730 0.3084 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 |
| − | 1 18 1 0 0 0 0 | + | 1 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 |
| − | 7 22 1 0 0 0 0 | + | 7 22 1 0 0 0 0 |
| − | 14 28 1 0 0 0 0 | + | 14 28 1 0 0 0 0 |
| − | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 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 31 | + | M SBL 1 1 31 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 31 -2.3872 0.1407 | + | M SVB 1 31 -2.3872 0.1407 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1D1AGS0001 | + | ID FL1D1AGS0001 |
| − | KNApSAcK_ID C00007988 | + | KNApSAcK_ID C00007988 |
| − | NAME Davidioside | + | NAME Davidioside |
| − | CAS_RN 23140-78-5 | + | CAS_RN 23140-78-5 |
| − | FORMULA C21H24O9 | + | FORMULA C21H24O9 |
| − | EXACTMASS 420.14203236599997 | + | EXACTMASS 420.14203236599997 |
| − | AVERAGEMASS 420.40986 | + | AVERAGEMASS 420.40986 |
| − | SMILES Oc(c3)ccc(c3)CCC(c(c2)c(cc(O)c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)=O | + | SMILES Oc(c3)ccc(c3)CCC(c(c2)c(cc(O)c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-1.2014 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2014 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7367 -0.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1925 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6557 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1189 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1925 -0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5396 1.2533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 -0.4952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2384 -0.9523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7398 -0.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2201 -0.7641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6083 -0.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1176 -0.5864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.0297 -0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 -1.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4541 -1.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 0.3084 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
1 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
7 22 1 0 0 0 0
14 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 31
M SMT 1 CH2OH
M SVB 1 31 -2.3872 0.1407
S SKP 8
ID FL1D1AGS0001
KNApSAcK_ID C00007988
NAME Davidioside
CAS_RN 23140-78-5
FORMULA C21H24O9
EXACTMASS 420.14203236599997
AVERAGEMASS 420.40986
SMILES Oc(c3)ccc(c3)CCC(c(c2)c(cc(O)c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)=O
M END
