Mol:FL1CAANP0003
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | 1.7689 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7689 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7689 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7689 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3252 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3252 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8815 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8815 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8815 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8815 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3252 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3252 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5120 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5120 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0683 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0683 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0441 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0441 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6051 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6051 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0441 -1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0441 -1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6051 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6051 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1577 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1577 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7103 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7103 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7103 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7103 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1577 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1577 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1577 -1.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1577 -1.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4378 0.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4378 0.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2630 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2630 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8156 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8156 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8156 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8156 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2630 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2630 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3682 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3682 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4378 -0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4378 -0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1577 0.8448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.1577 0.8448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.0527 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0527 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0527 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0527 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6052 1.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.6052 1.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 0.5999 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5999 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8133 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8133 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6351 1.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6351 1.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3481 1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3481 1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0685 2.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0685 2.6339 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 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 7 9 1 0 0 0 0 | + | 7 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 9 11 2 0 0 0 0 | + | 9 11 2 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 10 12 2 0 0 0 0 | + | 10 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 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 18 5 1 0 0 0 0 | + | 18 5 1 0 0 0 0 |
| − | 14 19 1 0 0 0 0 | + | 14 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 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 15 1 0 0 0 0 | + | 22 15 1 0 0 0 0 |
| − | 20 23 1 0 0 0 0 | + | 20 23 1 0 0 0 0 |
| − | 20 24 1 0 0 0 0 | + | 20 24 1 0 0 0 0 |
| − | 13 25 1 0 0 0 0 | + | 13 25 1 0 0 0 0 |
| − | 12 26 1 0 0 0 0 | + | 12 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 25 1 0 0 0 0 | + | 28 25 1 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 27 30 1 0 0 0 0 | + | 27 30 1 0 0 0 0 |
| − | 25 31 1 6 0 0 0 | + | 25 31 1 6 0 0 0 |
| − | 28 32 1 1 0 0 0 | + | 28 32 1 1 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 -0.3481 1.7248 | + | M SVB 1 35 -0.3481 1.7248 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1CAANP0003 | + | ID FL1CAANP0003 |
| − | KNApSAcK_ID C00007104 | + | KNApSAcK_ID C00007104 |
| − | NAME Derrichalcone | + | NAME Derrichalcone |
| − | CAS_RN 138079-39-3 | + | CAS_RN 138079-39-3 |
| − | FORMULA C26H28O7 | + | FORMULA C26H28O7 |
| − | EXACTMASS 452.18350325 | + | EXACTMASS 452.18350325 |
| − | AVERAGEMASS 452.49631999999997 | + | AVERAGEMASS 452.49631999999997 |
| − | SMILES O(C1(C)C)c(c3C(C=Cc(c4)ccc(O)c4)=O)c(c(O2)c(c3O)C=CC(C)(C)2)[C@@H]([C@H]1OC)O | + | SMILES O(C1(C)C)c(c3C(C=Cc(c4)ccc(O)c4)=O)c(c(O2)c(c3O)C=CC(C)(C)2)[C@@H]([C@H]1OC)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
1.7689 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7689 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3252 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 -0.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3252 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0683 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0441 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0441 -1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 -1.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 0.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2630 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2630 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4378 -0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 0.8448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0527 0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0527 0.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 1.1638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5999 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 1.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 1.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0685 2.6339 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
2 8 1 0 0 0 0
10 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 10 1 0 0 0 0
16 17 1 0 0 0 0
18 5 1 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 15 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
13 25 1 0 0 0 0
12 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 25 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
25 31 1 6 0 0 0
28 32 1 1 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -0.3481 1.7248
S SKP 8
ID FL1CAANP0003
KNApSAcK_ID C00007104
NAME Derrichalcone
CAS_RN 138079-39-3
FORMULA C26H28O7
EXACTMASS 452.18350325
AVERAGEMASS 452.49631999999997
SMILES O(C1(C)C)c(c3C(C=Cc(c4)ccc(O)c4)=O)c(c(O2)c(c3O)C=CC(C)(C)2)[C@@H]([C@H]1OC)O
M END
