Mol:FL5FDDNI0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 30 32 0 0 0 0 0 0 0 0999 V2000 | + | 30 32 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.0907 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0907 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0907 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0907 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5344 -1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5344 -1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9781 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9781 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9781 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9781 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5344 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5344 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4218 -1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4218 -1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8655 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8655 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8655 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8655 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4218 0.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4218 0.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4218 -1.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4218 -1.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3094 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3094 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2576 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2576 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8246 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8246 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8246 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8246 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2576 1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2576 1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.3094 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3094 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5344 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5344 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6468 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6468 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6907 1.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6907 1.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9570 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9570 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5215 1.1288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.5215 1.1288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.9570 0.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9570 0.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0847 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0847 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5215 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5215 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.6468 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6468 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5410 1.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5410 1.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9824 2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9824 2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0005 -1.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0005 -1.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8665 -1.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8665 -1.8159 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 |
| − | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
| − | 9 12 1 0 0 0 0 | + | 9 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 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 1 19 1 0 0 0 0 | + | 1 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 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 21 23 2 0 0 0 0 | + | 21 23 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 |
| − | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
| − | 16 27 1 0 0 0 0 | + | 16 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 8 29 1 0 0 0 0 | + | 8 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 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 29 30 | + | M SAL 2 2 29 30 |
| − | M SBL 2 1 31 | + | M SBL 2 1 31 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 31 -0.6666 -1.0221 | + | M SVB 2 31 -0.6666 -1.0221 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 29 | + | M SBL 1 1 29 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 29 0.541 1.7057 | + | M SVB 1 29 0.541 1.7057 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDDNI0001 | + | ID FL5FDDNI0001 |
| − | KNApSAcK_ID C00004931 | + | KNApSAcK_ID C00004931 |
| − | NAME Quercetin 3,3'-dimethyl ether 4'-(2-methylbutyrate) | + | NAME Quercetin 3,3'-dimethyl ether 4'-(2-methylbutyrate) |
| − | CAS_RN 78516-74-2 | + | CAS_RN 78516-74-2 |
| − | FORMULA C22H22O8 | + | FORMULA C22H22O8 |
| − | EXACTMASS 414.13146768 | + | EXACTMASS 414.13146768 |
| − | AVERAGEMASS 414.40528000000006 | + | AVERAGEMASS 414.40528000000006 |
| − | SMILES c(c1)c(c(OC)cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)1)OC(C(C)CC)=O | + | SMILES c(c1)c(c(OC)cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)1)OC(C(C)CC)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-3.0907 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0907 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 -1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 -1.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8655 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8655 -0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 0.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4218 -1.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3094 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 -0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3094 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 -1.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 0.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 1.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 0.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 1.1288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.9570 0.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0847 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6468 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 1.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9824 2.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 -1.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8665 -1.8159 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
7 11 2 0 0 0 0
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
16 27 1 0 0 0 0
27 28 1 0 0 0 0
8 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 29 30
M SBL 2 1 31
M SMT 2 OCH3
M SVB 2 31 -0.6666 -1.0221
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 0.541 1.7057
S SKP 8
ID FL5FDDNI0001
KNApSAcK_ID C00004931
NAME Quercetin 3,3'-dimethyl ether 4'-(2-methylbutyrate)
CAS_RN 78516-74-2
FORMULA C22H22O8
EXACTMASS 414.13146768
AVERAGEMASS 414.40528000000006
SMILES c(c1)c(c(OC)cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)1)OC(C(C)CC)=O
M END
