Mol:FLIA1LNI0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1830 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1830 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1830 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1830 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6267 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6267 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0704 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0704 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0704 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0704 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6267 2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6267 2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5141 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5141 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0422 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0422 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0422 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0422 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5141 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5141 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5983 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5983 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5983 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5983 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1931 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1931 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7879 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7879 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7879 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7879 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1931 1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1931 1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5141 0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5141 0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7393 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7393 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1931 1.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1931 1.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1931 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1931 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7861 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7861 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7861 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7861 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1931 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1931 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3791 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3791 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0786 -0.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0786 -0.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4271 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4271 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7879 0.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7879 0.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7879 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7879 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 1 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 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 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 18 1 1 0 0 0 0 | + | 18 1 1 0 0 0 0 |
| − | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
| − | 13 20 1 0 0 0 0 | + | 13 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 2 0 0 0 0 | + | 21 22 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 12 25 1 0 0 0 0 | + | 12 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 14 27 1 0 0 0 0 | + | 14 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 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 27 28 | + | M SAL 2 2 27 28 |
| − | M SBL 2 1 29 | + | M SBL 2 1 29 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 29 2.0248 0.0076 | + | M SVB 2 29 2.0248 0.0076 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 25 26 | + | M SAL 1 2 25 26 |
| − | M SBL 1 1 27 | + | M SBL 1 1 27 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 27 -0.1162 0.2832 | + | M SVB 1 27 -0.1162 0.2832 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA1LNI0002 | + | ID FLIA1LNI0002 |
| − | KNApSAcK_ID C00009443 | + | KNApSAcK_ID C00009443 |
| − | NAME Licoricone | + | NAME Licoricone |
| − | CAS_RN 51847-92-8 | + | CAS_RN 51847-92-8 |
| − | FORMULA C22H22O6 | + | FORMULA C22H22O6 |
| − | EXACTMASS 382.141638436 | + | EXACTMASS 382.141638436 |
| − | AVERAGEMASS 382.40648000000004 | + | AVERAGEMASS 382.40648000000004 |
| − | SMILES c(c13)c(O)ccc1C(C(=CO3)c(c(O)2)c(OC)c(c(c2)OC)CC=C(C)C)=O | + | SMILES c(c13)c(O)ccc1C(C(=CO3)c(c(O)2)c(OC)c(c(c2)OC)CC=C(C)C)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.1830 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1830 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 1.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 1.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -1.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0786 -0.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 -0.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 0.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7879 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 2 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
7 17 2 0 0 0 0
18 1 1 0 0 0 0
16 19 1 0 0 0 0
13 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
12 25 1 0 0 0 0
25 26 1 0 0 0 0
14 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 27 28
M SBL 2 1 29
M SMT 2 OCH3
M SVB 2 29 2.0248 0.0076
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -0.1162 0.2832
S SKP 8
ID FLIA1LNI0002
KNApSAcK_ID C00009443
NAME Licoricone
CAS_RN 51847-92-8
FORMULA C22H22O6
EXACTMASS 382.141638436
AVERAGEMASS 382.40648000000004
SMILES c(c13)c(O)ccc1C(C(=CO3)c(c(O)2)c(OC)c(c(c2)OC)CC=C(C)C)=O
M END
