Mol:FL1C1AGS0003
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 |
| − | -1.0271 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0271 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0271 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0271 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4731 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4731 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0809 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0809 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0809 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0809 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4731 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4731 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6346 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6346 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1871 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1871 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7385 -0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7385 -0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2886 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2886 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8270 -0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8270 -0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3654 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3654 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3654 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3654 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8270 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8270 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2886 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2886 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6346 -1.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6346 -1.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8905 0.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8905 0.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4731 -1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4731 -1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5808 0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5808 0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5034 0.5534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5034 0.5534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.1572 0.0964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.1572 0.0964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.6586 0.2903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6586 0.2903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.1389 0.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.1389 0.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.5271 0.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5271 0.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0364 0.4623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.0364 0.4623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.9485 0.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9485 0.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4840 -0.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4840 -0.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3729 -0.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3729 -0.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3060 1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3060 1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2918 1.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2918 1.3571 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 13 1 0 0 0 0 | + | 17 13 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 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 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 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 -3.306 1.1894 | + | M SVB 1 31 -3.306 1.1894 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1C1AGS0003 | + | ID FL1C1AGS0003 |
| − | KNApSAcK_ID C00007185 | + | KNApSAcK_ID C00007185 |
| − | NAME Neoisoliquiritin | + | NAME Neoisoliquiritin |
| − | CAS_RN 59122-93-9 | + | CAS_RN 59122-93-9 |
| − | FORMULA C21H22O9 | + | FORMULA C21H22O9 |
| − | EXACTMASS 418.126382302 | + | EXACTMASS 418.126382302 |
| − | AVERAGEMASS 418.39398 | + | AVERAGEMASS 418.39398 |
| − | SMILES Oc(c3)ccc(c3)C=CC(=O)c(c2)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O | + | SMILES Oc(c3)ccc(c3)C=CC(=O)c(c2)c(cc(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
-1.0271 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0271 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7385 -0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2886 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 -0.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2886 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6346 -1.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8905 0.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4731 -1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 0.5534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1572 0.0964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6586 0.2903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1389 0.2846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5271 0.6452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 0.4623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9485 0.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 -0.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3729 -0.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3060 1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 1.3571 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 13 1 0 0 0 0
3 18 1 0 0 0 0
1 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
19 23 1 0 0 0 0
25 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 -3.306 1.1894
S SKP 8
ID FL1C1AGS0003
KNApSAcK_ID C00007185
NAME Neoisoliquiritin
CAS_RN 59122-93-9
FORMULA C21H22O9
EXACTMASS 418.126382302
AVERAGEMASS 418.39398
SMILES Oc(c3)ccc(c3)C=CC(=O)c(c2)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O
M END
