Mol:FLIAALNS0007
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 27 29 0 0 0 0 0 0 0 0999 V2000 | + | 27 29 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.4612 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4612 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4612 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4612 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9049 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9049 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3486 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3486 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3486 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3486 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9049 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9049 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7923 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7923 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2359 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2359 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2359 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2359 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7923 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7923 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3201 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3201 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3201 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3201 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9149 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9149 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5097 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5097 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5097 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5097 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9149 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9149 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7923 -0.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7923 -0.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3757 -1.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3757 -1.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2418 -1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2418 -1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1039 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1039 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8184 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8184 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3413 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3413 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6268 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6268 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8184 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8184 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3183 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3183 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3758 -1.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3758 -1.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3759 -2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3759 -2.3657 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 |
| − | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
| − | 8 11 1 0 0 0 0 | + | 8 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 |
| − | 7 17 2 0 0 0 0 | + | 7 17 2 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 15 20 1 0 0 0 0 | + | 15 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 3 22 1 0 0 0 0 | + | 3 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 1 24 1 0 0 0 0 | + | 1 24 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 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 |
| − | M STY 1 5 SUP | + | M STY 1 5 SUP |
| − | M SLB 1 5 5 | + | M SLB 1 5 5 |
| − | M SAL 5 2 26 27 | + | M SAL 5 2 26 27 |
| − | M SBL 5 1 28 | + | M SBL 5 1 28 |
| − | M SMT 5 OCH3 | + | M SMT 5 OCH3 |
| − | M SVB 5 28 -0.3943 -0.7557 | + | M SVB 5 28 -0.3943 -0.7557 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 24 25 | + | M SAL 4 2 24 25 |
| − | M SBL 4 1 26 | + | M SBL 4 1 26 |
| − | M SMT 4 OCH3 | + | M SMT 4 OCH3 |
| − | M SVB 4 26 -2.8184 1.4439 | + | M SVB 4 26 -2.8184 1.4439 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 22 23 | + | M SAL 3 2 22 23 |
| − | M SBL 3 1 24 | + | M SBL 3 1 24 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 24 -2.3413 -0.299 | + | M SVB 3 24 -2.3413 -0.299 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 20 21 | + | M SAL 2 2 20 21 |
| − | M SBL 2 1 22 | + | M SBL 2 1 22 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 22 2.1039 0.2048 | + | M SVB 2 22 2.1039 0.2048 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 18 19 | + | M SAL 1 2 18 19 |
| − | M SBL 1 1 20 | + | M SBL 1 1 20 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 20 1.7467 -1.0314 | + | M SVB 1 20 1.7467 -1.0314 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAALNS0007 | + | ID FLIAALNS0007 |
| − | KNApSAcK_ID C00009486 | + | KNApSAcK_ID C00009486 |
| − | NAME Robustigenin methyl ether;5,7,2',4',5'-Pentamethoxyisoflavone | + | NAME Robustigenin methyl ether;5,7,2',4',5'-Pentamethoxyisoflavone |
| − | CAS_RN 72545-41-6 | + | CAS_RN 72545-41-6 |
| − | FORMULA C20H20O7 | + | FORMULA C20H20O7 |
| − | EXACTMASS 372.120902994 | + | EXACTMASS 372.120902994 |
| − | AVERAGEMASS 372.3686 | + | AVERAGEMASS 372.3686 |
| − | SMILES COc(c3)c(cc(OC)c3OC)C(=C2)C(=O)c(c1OC)c(O2)cc(c1)OC | + | SMILES COc(c3)c(cc(OC)c3OC)C(=C2)C(=O)c(c1OC)c(O2)cc(c1)OC |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
27 29 0 0 0 0 0 0 0 0999 V2000
-2.4612 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9049 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 -0.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 1.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9149 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7923 -0.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 -1.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2418 -1.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1039 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 -0.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3183 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3758 -1.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3759 -2.3657 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
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 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
7 17 2 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
3 22 1 0 0 0 0
22 23 1 0 0 0 0
1 24 1 0 0 0 0
24 25 1 0 0 0 0
12 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 26 27
M SBL 5 1 28
M SMT 5 OCH3
M SVB 5 28 -0.3943 -0.7557
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 24 25
M SBL 4 1 26
M SMT 4 OCH3
M SVB 4 26 -2.8184 1.4439
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 22 23
M SBL 3 1 24
M SMT 3 OCH3
M SVB 3 24 -2.3413 -0.299
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 20 21
M SBL 2 1 22
M SMT 2 OCH3
M SVB 2 22 2.1039 0.2048
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 18 19
M SBL 1 1 20
M SMT 1 OCH3
M SVB 1 20 1.7467 -1.0314
S SKP 8
ID FLIAALNS0007
KNApSAcK_ID C00009486
NAME Robustigenin methyl ether;5,7,2',4',5'-Pentamethoxyisoflavone
CAS_RN 72545-41-6
FORMULA C20H20O7
EXACTMASS 372.120902994
AVERAGEMASS 372.3686
SMILES COc(c3)c(cc(OC)c3OC)C(=C2)C(=O)c(c1OC)c(O2)cc(c1)OC
M END
