Mol:FL4DFANI0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 29 31 0 0 0 0 0 0 0 0999 V2000 | + | 29 31 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.8109 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8109 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2901 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2901 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7692 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7692 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7692 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7692 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2901 0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2901 0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8109 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8109 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2483 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2483 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2726 -0.2776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 0.2726 -0.2776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.2726 0.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.2726 0.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -0.2483 0.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2483 0.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2483 -1.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2483 -1.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2901 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2901 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3177 0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3177 0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7157 -0.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7157 -0.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8523 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8523 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3810 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3810 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9097 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9097 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9097 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9097 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3810 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3810 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8523 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8523 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3177 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3177 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2604 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2604 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2604 -1.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2604 -1.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8323 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8323 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8323 -0.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8323 -0.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2800 -1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2800 -1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5602 -1.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5602 -1.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3432 1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3432 1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4183 2.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4183 2.3266 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 2 12 1 0 0 0 0 | + | 2 12 1 0 0 0 0 |
| − | 6 13 1 0 0 0 0 | + | 6 13 1 0 0 0 0 |
| − | 8 14 1 0 0 0 0 | + | 8 14 1 0 0 0 0 |
| − | 9 15 1 6 0 0 0 | + | 9 15 1 6 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 2 0 0 0 0 | + | 19 20 2 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 18 21 1 0 0 0 0 | + | 18 21 1 0 0 0 0 |
| − | 14 22 1 0 0 0 0 | + | 14 22 1 0 0 0 0 |
| − | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 24 26 2 0 0 0 0 | + | 24 26 2 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 5 28 1 0 0 0 0 | + | 5 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 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 28 29 | + | M SAL 1 2 28 29 |
| − | M SBL 1 1 30 | + | M SBL 1 1 30 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 30 -0.623 0.8583 | + | M SVB 1 30 -0.623 0.8583 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL4DFANI0001 | + | ID FL4DFANI0001 |
| − | KNApSAcK_ID C00008742 | + | KNApSAcK_ID C00008742 |
| − | NAME 3,5,7,4'-Tetrahydroxy-8-methoxyflavanone 3-angelate | + | NAME 3,5,7,4'-Tetrahydroxy-8-methoxyflavanone 3-angelate |
| − | CAS_RN 111514-45-5 | + | CAS_RN 111514-45-5 |
| − | FORMULA C21H20O8 | + | FORMULA C21H20O8 |
| − | EXACTMASS 400.11581761599996 | + | EXACTMASS 400.11581761599996 |
| − | AVERAGEMASS 400.3787 | + | AVERAGEMASS 400.3787 |
| − | SMILES c(c1[C@@H](O2)C(OC(=O)C(C)=CC)C(c(c3O)c2c(c(O)c3)OC)=O)cc(O)cc1 | + | SMILES c(c1[C@@H](O2)C(OC(=O)C(C)=CC)C(c(c3O)c2c(c(O)c3)OC)=O)cc(O)cc1 |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
29 31 0 0 0 0 0 0 0 0999 V2000
-1.8109 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2726 -0.2776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2726 0.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2483 0.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 -1.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 -0.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8523 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8523 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 -0.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 -1.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 2.3266 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
7 11 2 0 0 0 0
2 12 1 0 0 0 0
6 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 6 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 15 1 0 0 0 0
18 21 1 0 0 0 0
14 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
26 27 1 0 0 0 0
5 28 1 0 0 0 0
28 29 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 28 29
M SBL 1 1 30
M SMT 1 OCH3
M SVB 1 30 -0.623 0.8583
S SKP 8
ID FL4DFANI0001
KNApSAcK_ID C00008742
NAME 3,5,7,4'-Tetrahydroxy-8-methoxyflavanone 3-angelate
CAS_RN 111514-45-5
FORMULA C21H20O8
EXACTMASS 400.11581761599996
AVERAGEMASS 400.3787
SMILES c(c1[C@@H](O2)C(OC(=O)C(C)=CC)C(c(c3O)c2c(c(O)c3)OC)=O)cc(O)cc1
M END
