Mol:FLND29NS0002
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 21 0 0 0 0 0 0 0 0999 V2000 | + | 20 21 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.9335 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9335 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3772 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3772 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1789 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1789 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1789 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1789 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7556 0.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.7556 0.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.3323 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3323 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3323 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3323 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7556 1.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7556 1.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9335 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9335 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3772 0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3772 0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7556 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7556 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2027 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2027 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2027 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2027 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7556 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7556 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3085 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3085 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3085 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3085 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3888 0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3888 0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3888 -0.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3888 -0.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2908 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2908 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7908 2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7908 2.6460 0.0000 C 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 1 0 0 0 0 | + | 3 4 1 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 1 1 0 0 0 | + | 5 6 1 1 0 0 0 |
| − | 6 7 2 0 0 0 0 | + | 6 7 2 0 0 0 0 |
| − | 8 3 2 0 0 0 0 | + | 8 3 2 0 0 0 0 |
| − | 1 9 1 0 0 0 0 | + | 1 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 4 2 0 0 0 0 | + | 10 4 2 0 0 0 0 |
| − | 5 11 1 0 0 0 0 | + | 5 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 |
| − | 9 17 2 0 0 0 0 | + | 9 17 2 0 0 0 0 |
| − | 5 18 1 6 0 0 0 | + | 5 18 1 6 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 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 20 | + | M SBL 1 1 20 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 20 -1.2908 1.78 | + | M SVB 1 20 -1.2908 1.78 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLND29NS0002 | + | ID FLND29NS0002 |
| − | KNApSAcK_ID C00010252 | + | KNApSAcK_ID C00010252 |
| − | NAME (S)-4-Methoxydalbergione | + | NAME (S)-4-Methoxydalbergione |
| − | CAS_RN 2543-95-5 | + | CAS_RN 2543-95-5 |
| − | FORMULA C16H14O3 | + | FORMULA C16H14O3 |
| − | EXACTMASS 254.094294314 | + | EXACTMASS 254.094294314 |
| − | AVERAGEMASS 254.28056 | + | AVERAGEMASS 254.28056 |
| − | SMILES COc(c2)c(=O)cc(c(=O)2)[C@]([H])(C=C)c(c1)cccc1 | + | SMILES COc(c2)c(=O)cc(c(=O)2)[C@]([H])(C=C)c(c1)cccc1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
20 21 0 0 0 0 0 0 0 0999 V2000
-0.9335 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 0.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3323 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 1.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9335 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -0.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 2.6460 0.0000 C 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 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
6 7 2 0 0 0 0
8 3 2 0 0 0 0
1 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 2 0 0 0 0
5 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
9 17 2 0 0 0 0
5 18 1 6 0 0 0
1 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 20
M SMT 1 OCH3
M SVB 1 20 -1.2908 1.78
S SKP 8
ID FLND29NS0002
KNApSAcK_ID C00010252
NAME (S)-4-Methoxydalbergione
CAS_RN 2543-95-5
FORMULA C16H14O3
EXACTMASS 254.094294314
AVERAGEMASS 254.28056
SMILES COc(c2)c(=O)cc(c(=O)2)[C@]([H])(C=C)c(c1)cccc1
M END
