Mol:FL4D1CNS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 22 24 0 0 0 0 0 0 0 0999 V2000 | + | 22 24 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8429 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8429 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3220 -1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3220 -1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8011 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8011 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8011 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8011 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3220 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3220 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8429 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8429 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2802 -1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2802 -1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2407 -0.8068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.2407 -0.8068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 0.2407 -0.2053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.2407 -0.2053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.2802 0.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2802 0.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7610 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7610 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2802 -2.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2802 -2.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2954 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2954 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8298 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8298 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8298 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8298 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2954 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2954 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7610 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7610 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3632 0.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3632 0.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3632 1.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3632 1.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2954 1.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2954 1.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6391 -1.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6391 -1.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0719 -2.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0719 -2.5381 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 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 3 7 1 0 0 0 0 | + | 3 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 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
| − | 9 11 1 6 0 0 0 | + | 9 11 1 6 0 0 0 |
| − | 7 12 2 0 0 0 0 | + | 7 12 2 0 0 0 0 |
| − | 11 13 2 0 0 0 0 | + | 11 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 11 1 0 0 0 0 | + | 17 11 1 0 0 0 0 |
| − | 6 18 1 0 0 0 0 | + | 6 18 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 8 21 1 1 0 0 0 | + | 8 21 1 1 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 21 22 | + | M SAL 1 2 21 22 |
| − | M SBL 1 1 23 | + | M SBL 1 1 23 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 23 0.6391 -1.6366 | + | M SVB 1 23 0.6391 -1.6366 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4D1CNS0003 | + | ID FL4D1CNS0003 |
| − | KNApSAcK_ID C00008562 | + | KNApSAcK_ID C00008562 |
| − | NAME 3-O-Methyl-2,3-trans-fustin | + | NAME 3-O-Methyl-2,3-trans-fustin |
| − | CAS_RN 38681-23-1 | + | CAS_RN 38681-23-1 |
| − | FORMULA C16H14O6 | + | FORMULA C16H14O6 |
| − | EXACTMASS 302.07903818 | + | EXACTMASS 302.07903818 |
| − | AVERAGEMASS 302.27876000000003 | + | AVERAGEMASS 302.27876000000003 |
| − | SMILES CO[C@@H](C(=O)2)[C@H](Oc(c3)c(ccc(O)3)2)c(c1)cc(O)c(O)c1 | + | SMILES CO[C@@H](C(=O)2)[C@H](Oc(c3)c(ccc(O)3)2)c(c1)cc(O)c(O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-1.8429 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 -1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8011 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8011 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 -1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2407 -0.8068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2407 -0.2053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2802 0.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2802 -2.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8298 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 0.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 1.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 1.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 -1.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 -2.5381 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 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 4 1 0 0 0 0
9 11 1 6 0 0 0
7 12 2 0 0 0 0
11 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 11 1 0 0 0 0
6 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
8 21 1 1 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 0.6391 -1.6366
S SKP 8
ID FL4D1CNS0003
KNApSAcK_ID C00008562
NAME 3-O-Methyl-2,3-trans-fustin
CAS_RN 38681-23-1
FORMULA C16H14O6
EXACTMASS 302.07903818
AVERAGEMASS 302.27876000000003
SMILES CO[C@@H](C(=O)2)[C@H](Oc(c3)c(ccc(O)3)2)c(c1)cc(O)c(O)c1
M END
