Mol:FLIAAINP0002
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 37 0 0 0 0 0 0 0 0999 V2000 | + | 34 37 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.1101 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1101 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1101 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1101 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5538 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5538 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9975 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9975 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.9975 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9975 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5538 1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5538 1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4412 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4412 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1151 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1151 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1151 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1151 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4412 1.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4412 1.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6712 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6712 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6712 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6712 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2660 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2660 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8608 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8608 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8608 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8608 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2660 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2660 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4412 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4412 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6662 1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6662 1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6663 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6663 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4550 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4550 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5538 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5538 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2227 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2227 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2227 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2227 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2227 1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2227 1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7082 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7082 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0900 -0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0900 -0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0900 0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0900 0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7082 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7082 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7082 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7082 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6898 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6898 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4550 0.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4550 0.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3210 0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3210 0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8486 -1.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8486 -1.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5631 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5631 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 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 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 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 11 2 0 0 0 0 | + | 16 11 2 0 0 0 0 |
| − | 1 2 1 0 0 0 0 | + | 1 2 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 |
| − | 2 19 1 0 0 0 0 | + | 2 19 1 0 0 0 0 |
| − | 14 20 1 0 0 0 0 | + | 14 20 1 0 0 0 0 |
| − | 3 21 1 0 0 0 0 | + | 3 21 1 0 0 0 0 |
| − | 18 22 1 0 0 0 0 | + | 18 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 19 2 0 0 0 0 | + | 23 19 2 0 0 0 0 |
| − | 22 24 1 0 0 0 0 | + | 22 24 1 0 0 0 0 |
| − | 22 25 1 0 0 0 0 | + | 22 25 1 0 0 0 0 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 28 29 2 0 0 0 0 | + | 28 29 2 0 0 0 0 |
| − | 26 30 1 0 0 0 0 | + | 26 30 1 0 0 0 0 |
| − | 15 31 1 0 0 0 0 | + | 15 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 13 33 1 0 0 0 0 | + | 13 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 36 0.8486 -1.1754 | + | M SVB 2 36 0.8486 -1.1754 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 2.455 0.3694 | + | M SVB 1 34 2.455 0.3694 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAAINP0002 | + | ID FLIAAINP0002 |
| − | KNApSAcK_ID C00009894 | + | KNApSAcK_ID C00009894 |
| − | NAME Pumilaisoflavone A | + | NAME Pumilaisoflavone A |
| − | CAS_RN 115712-89-5 | + | CAS_RN 115712-89-5 |
| − | FORMULA C27H28O7 | + | FORMULA C27H28O7 |
| − | EXACTMASS 464.18350325 | + | EXACTMASS 464.18350325 |
| − | AVERAGEMASS 464.50702 | + | AVERAGEMASS 464.50702 |
| − | SMILES O(c(c4OC(C)(C)C=C)cc(cc(OC)4)C(=C3)C(c(c2O3)c(c(c1c2)C=CC(C)(C)O1)O)=O)C | + | SMILES O(c(c4OC(C)(C)C=C)cc(cc(OC)4)C(=C3)C(c(c2O3)c(c(c1c2)C=CC(C)(C)O1)O)=O)C |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-2.1101 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9975 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 1.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 1.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 0.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4550 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2227 0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2227 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2227 1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7082 0.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 -0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 0.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7082 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 -0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4550 0.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3210 0.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8486 -1.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 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 1 0 0 0 0
12 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 11 2 0 0 0 0
1 2 1 0 0 0 0
7 17 2 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
14 20 1 0 0 0 0
3 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
23 19 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
20 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
26 30 1 0 0 0 0
15 31 1 0 0 0 0
31 32 1 0 0 0 0
13 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 OCH3
M SVB 2 36 0.8486 -1.1754
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 2.455 0.3694
S SKP 8
ID FLIAAINP0002
KNApSAcK_ID C00009894
NAME Pumilaisoflavone A
CAS_RN 115712-89-5
FORMULA C27H28O7
EXACTMASS 464.18350325
AVERAGEMASS 464.50702
SMILES O(c(c4OC(C)(C)C=C)cc(cc(OC)4)C(=C3)C(c(c2O3)c(c(c1c2)C=CC(C)(C)O1)O)=O)C
M END
