Mol:FLIA2GNS0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | 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 |
| − | -2.1039 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1039 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1039 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9913 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9913 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5476 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5476 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1213 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1213 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1213 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4350 1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4350 1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6774 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6774 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8670 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8670 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5464 -0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5464 -0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.4612 1.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4612 1.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9613 2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9613 2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7330 -1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7330 -1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5991 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5991 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7917 0.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7917 0.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.5061 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5061 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -2.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -2.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2722 -3.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2722 -3.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0371 -0.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0371 -0.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0324 -0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0324 -0.5045 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 2 22 1 0 0 0 0 | + | 2 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 13 24 1 0 0 0 0 | + | 13 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 -0.0371 -0.6013 | + | M SVB 5 28 -0.0371 -0.6013 |
| − | 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 0.8548 -1.1857 | + | M SVB 4 26 0.8548 -1.1857 |
| − | 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 -2.8184 0.4285 | + | M SVB 3 24 -2.8184 0.4285 |
| − | 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 -0.877 | + | M SVB 2 22 2.1039 -0.877 |
| − | 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 -2.4612 1.5982 | + | M SVB 1 20 -2.4612 1.5982 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIA2GNS0002 | + | ID FLIA2GNS0002 |
| − | KNApSAcK_ID C00009427 | + | KNApSAcK_ID C00009427 |
| − | NAME 6,7,2',3',4'-Pentamethoxyisoflavone | + | NAME 6,7,2',3',4'-Pentamethoxyisoflavone |
| − | CAS_RN 33978-66-4 | + | CAS_RN 33978-66-4 |
| − | FORMULA C20H20O7 | + | FORMULA C20H20O7 |
| − | EXACTMASS 372.120902994 | + | EXACTMASS 372.120902994 |
| − | AVERAGEMASS 372.3686 | + | AVERAGEMASS 372.3686 |
| − | SMILES COc(c1OC)c(ccc1C(C2=O)=COc(c3)c2cc(OC)c3OC)OC | + | SMILES COc(c1OC)c(ccc1C(C2=O)=COc(c3)c2cc(OC)c3OC)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
-2.1039 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 1.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5464 -0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 2.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 -1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5991 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 0.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5061 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -2.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -3.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 -0.6013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 -0.5045 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
1 18 1 0 0 0 0
18 19 1 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
2 22 1 0 0 0 0
22 23 1 0 0 0 0
13 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 -0.0371 -0.6013
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 0.8548 -1.1857
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 -2.8184 0.4285
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 -0.877
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 -2.4612 1.5982
S SKP 8
ID FLIA2GNS0002
KNApSAcK_ID C00009427
NAME 6,7,2',3',4'-Pentamethoxyisoflavone
CAS_RN 33978-66-4
FORMULA C20H20O7
EXACTMASS 372.120902994
AVERAGEMASS 372.3686
SMILES COc(c1OC)c(ccc1C(C2=O)=COc(c3)c2cc(OC)c3OC)OC
M END
