Mol:FLIC3LNS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 23 25 0 0 0 0 0 0 0 0999 V2000 | + | 23 25 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.5368 2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5368 2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9052 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9052 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6337 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6337 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0062 0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0062 0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3746 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3746 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1031 2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1031 2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2776 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2776 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9176 0.2905 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.9176 0.2905 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.2860 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2860 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0145 1.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0145 1.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1889 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1889 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7950 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7950 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0853 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0853 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7695 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7695 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1634 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1634 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8731 -0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8731 -0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8082 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8082 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4714 2.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4714 2.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6917 -2.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6917 -2.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2495 -0.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2495 -0.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5982 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5982 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1921 -2.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1921 -2.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6147 -3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6147 -3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2 3 2 0 0 0 0 | + | 2 3 2 0 0 0 0 |
| − | 3 4 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 2 0 0 0 0 | + | 4 5 2 0 0 0 0 |
| − | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
| − | 6 1 2 0 0 0 0 | + | 6 1 2 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 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 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 8 11 1 0 0 0 0 | + | 8 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 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 0 0 0 0 |
| − | 1 17 1 0 0 0 0 | + | 1 17 1 0 0 0 0 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
| − | 12 20 1 0 0 0 0 | + | 12 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 14 22 1 0 0 0 0 | + | 14 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 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 22 23 | + | M SAL 2 2 22 23 |
| − | M SBL 2 1 24 | + | M SBL 2 1 24 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 24 2.0247 -0.9983 | + | M SVB 2 24 2.0247 -0.9983 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 20 21 | + | M SAL 1 2 20 21 |
| − | M SBL 1 1 22 | + | M SBL 1 1 22 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 22 -0.1163 -0.7226 | + | M SVB 1 22 -0.1163 -0.7226 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIC3LNS0001 | + | ID FLIC3LNS0001 |
| − | KNApSAcK_ID C00009720 | + | KNApSAcK_ID C00009720 |
| − | NAME 8-Demethylduartin;7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan | + | NAME 8-Demethylduartin;7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan |
| − | CAS_RN 50439-57-1 | + | CAS_RN 50439-57-1 |
| − | FORMULA C17H18O6 | + | FORMULA C17H18O6 |
| − | EXACTMASS 318.110338308 | + | EXACTMASS 318.110338308 |
| − | AVERAGEMASS 318.32122 | + | AVERAGEMASS 318.32122 |
| − | SMILES COc(c3)c(O)c(OC)c(c3)C(C2)Cc(c1)c(O2)c(O)c(O)c1 | + | SMILES COc(c3)c(O)c(OC)c(c3)C(C2)Cc(c1)c(O2)c(O)c(O)c1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-0.5368 2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9052 1.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6337 0.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 2.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2776 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 0.2905 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.2860 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 1.3989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1889 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7950 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 -1.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 -1.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1634 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8731 -0.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8082 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 2.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 -2.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2495 -0.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 -2.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 -3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 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
1 2 1 0 0 0 0
1 17 1 0 0 0 0
6 18 1 0 0 0 0
13 19 1 0 0 0 0
12 20 1 0 0 0 0
20 21 1 0 0 0 0
14 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 2.0247 -0.9983
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 -0.1163 -0.7226
S SKP 8
ID FLIC3LNS0001
KNApSAcK_ID C00009720
NAME 8-Demethylduartin;7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan
CAS_RN 50439-57-1
FORMULA C17H18O6
EXACTMASS 318.110338308
AVERAGEMASS 318.32122
SMILES COc(c3)c(O)c(OC)c(c3)C(C2)Cc(c1)c(O2)c(O)c(O)c1
M END
