Mol:FLNA29NS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 20 22 0 0 0 0 0 0 0 0999 V2000 | + | 20 22 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6203 1.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6203 1.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0640 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0640 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5077 1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5077 1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0484 1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0484 1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0484 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0484 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6252 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6252 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2019 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2019 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2019 1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2019 1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6252 1.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6252 1.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0638 0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0638 0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5077 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5077 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6252 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6252 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0722 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0722 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0722 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0722 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6252 -1.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6252 -1.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1781 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1781 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1781 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1781 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7782 1.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7782 1.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7782 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7782 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0638 0.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0638 0.3416 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 7 2 0 0 0 0 | + | 6 7 2 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 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
| − | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
| − | 6 12 1 0 0 0 0 | + | 6 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 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 8 18 2 0 0 0 0 | + | 8 18 2 0 0 0 0 |
| − | 10 19 1 0 0 0 0 | + | 10 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 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 19 20 | + | M SAL 1 2 19 20 |
| − | M SBL 1 1 21 | + | M SBL 1 1 21 |
| − | M SMT 1 ^OCH3 | + | M SMT 1 ^OCH3 |
| − | M SBV 1 21 -5.8357 5.1028 | + | M SBV 1 21 -5.8357 5.1028 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLNA29NS0003 | + | ID FLNA29NS0003 |
| − | KNApSAcK_ID C00010194 | + | KNApSAcK_ID C00010194 |
| − | NAME Isodalbergin;7-Hydroxy-6-methoxy-4-phenylcoumarin | + | NAME Isodalbergin;7-Hydroxy-6-methoxy-4-phenylcoumarin |
| − | CAS_RN 605-09-4 | + | CAS_RN 605-09-4 |
| − | FORMULA C16H12O4 | + | FORMULA C16H12O4 |
| − | EXACTMASS 268.073558872 | + | EXACTMASS 268.073558872 |
| − | AVERAGEMASS 268.26408 | + | AVERAGEMASS 268.26408 |
| − | SMILES COc(c(O)3)cc(c2c3)C(=CC(=O)O2)c(c1)cccc1 | + | SMILES COc(c(O)3)cc(c2c3)C(=CC(=O)O2)c(c1)cccc1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
20 22 0 0 0 0 0 0 0 0999 V2000
-1.6203 1.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 1.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 1.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5077 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0722 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0722 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 -1.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 -1.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 1.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0638 0.3416 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 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
8 18 2 0 0 0 0
10 19 1 0 0 0 0
19 20 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 ^OCH3
M SBV 1 21 -5.8357 5.1028
S SKP 8
ID FLNA29NS0003
KNApSAcK_ID C00010194
NAME Isodalbergin;7-Hydroxy-6-methoxy-4-phenylcoumarin
CAS_RN 605-09-4
FORMULA C16H12O4
EXACTMASS 268.073558872
AVERAGEMASS 268.26408
SMILES COc(c(O)3)cc(c2c3)C(=CC(=O)O2)c(c1)cccc1
M END
