Mol:FL1C1AGS0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -3.5039 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5039 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5039 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5039 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9499 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9499 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3959 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3959 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3959 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3959 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9499 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9499 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8421 -0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8421 -0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2896 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2896 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7383 -0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7383 -0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1881 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1881 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3502 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3502 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8886 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8886 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8886 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8886 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3502 0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3502 0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1881 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1881 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8421 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8421 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1305 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1305 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8297 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8297 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4082 0.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4082 0.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9901 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9901 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2910 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2910 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7125 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7125 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5718 0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5718 0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9507 1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9507 1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8742 0.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8742 0.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2828 0.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2828 0.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9499 -1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9499 -1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0576 0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0576 0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3431 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3431 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0576 0.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0576 0.0728 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 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
| − | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
| − | 17 18 1 0 0 0 0 | + | 17 18 1 0 0 0 0 |
| − | 18 19 1 1 0 0 0 | + | 18 19 1 1 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 21 20 1 1 0 0 0 | + | 21 20 1 1 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 17 1 0 0 0 0 | + | 22 17 1 0 0 0 0 |
| − | 17 23 1 0 0 0 0 | + | 17 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 21 25 1 0 0 0 0 | + | 21 25 1 0 0 0 0 |
| − | 18 26 1 0 0 0 0 | + | 18 26 1 0 0 0 0 |
| − | 26 13 1 0 0 0 0 | + | 26 13 1 0 0 0 0 |
| − | 3 27 1 0 0 0 0 | + | 3 27 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 20 29 1 0 0 0 0 | + | 20 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 SBV 1 31 -4.4668 5.2868 | + | M SBV 1 31 -4.4668 5.2868 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1C1AGS0002 | + | ID FL1C1AGS0002 |
| − | KNApSAcK_ID C00007184 | + | KNApSAcK_ID C00007184 |
| − | NAME Isoliquiritin | + | NAME Isoliquiritin |
| − | CAS_RN 5041-81-6 | + | CAS_RN 5041-81-6 |
| − | FORMULA C21H22O9 | + | FORMULA C21H22O9 |
| − | EXACTMASS 418.126382302 | + | EXACTMASS 418.126382302 |
| − | AVERAGEMASS 418.39398 | + | AVERAGEMASS 418.39398 |
| − | SMILES C(Oc(c2)ccc(C=CC(=O)c(c(O)3)ccc(O)c3)c2)(O1)C(O)C(O)C(O)C1CO | + | SMILES C(Oc(c2)ccc(C=CC(=O)c(c(O)3)ccc(O)c3)c2)(O1)C(O)C(O)C(O)C1CO |
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
-3.5039 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5039 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3959 -0.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3959 0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 0.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 -0.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 -0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8421 -1.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 0.6239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9901 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5718 0.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9507 1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8742 0.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2828 0.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9499 -1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0576 0.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0576 0.0728 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
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 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 10 1 0 0 0 0
7 16 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 1 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 17 1 0 0 0 0
17 23 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
18 26 1 0 0 0 0
26 13 1 0 0 0 0
3 27 1 0 0 0 0
1 28 1 0 0 0 0
20 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 SBV 1 31 -4.4668 5.2868
S SKP 8
ID FL1C1AGS0002
KNApSAcK_ID C00007184
NAME Isoliquiritin
CAS_RN 5041-81-6
FORMULA C21H22O9
EXACTMASS 418.126382302
AVERAGEMASS 418.39398
SMILES C(Oc(c2)ccc(C=CC(=O)c(c(O)3)ccc(O)c3)c2)(O1)C(O)C(O)C(O)C1CO
M END
