Mol:FL5FDCGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | 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 |
| − | -0.6834 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6834 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6834 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6834 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1271 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1271 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4292 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4292 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4292 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4292 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1271 0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1271 0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9855 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9855 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5418 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5418 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5418 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5418 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9855 0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9855 0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9855 -1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9855 -1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0979 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0979 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6649 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6649 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2319 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2319 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2319 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2319 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6649 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6649 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0979 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0979 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2395 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2395 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1271 -1.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1271 -1.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7162 1.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7162 1.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6649 2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6649 2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.1171 -1.3493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.1171 -1.3493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.6428 -2.1124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.6428 -2.1124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.6646 -1.7693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.6646 -1.7693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -0.9103 -1.9474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.9103 -1.9474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4966 -1.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4966 -1.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3540 -1.6174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.3540 -1.6174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.7162 -1.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7162 -1.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7927 -2.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7927 -2.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.2996 -2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2996 -2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0749 -1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0749 -1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6349 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6349 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4078 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4078 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2739 -1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2739 -1.2178 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 |
| − | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
| − | 3 19 1 0 0 0 0 | + | 3 19 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 16 21 1 0 0 0 0 | + | 16 21 1 0 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
| − | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
| − | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
| − | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 25 19 1 0 0 0 0 | + | 25 19 1 0 0 0 0 |
| − | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 8 33 1 0 0 0 0 | + | 8 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 31 32 | + | M SAL 2 2 31 32 |
| − | M SBL 2 1 34 | + | M SBL 2 1 34 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 34 -2.0749 -1.0438 | + | M SVB 2 34 -2.0749 -1.0438 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 36 | + | M SBL 1 1 36 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 36 1.7407 -0.4242 | + | M SVB 1 36 1.7407 -0.4242 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDCGS0001 | + | ID FL5FDCGS0001 |
| − | KNApSAcK_ID C00005489 | + | KNApSAcK_ID C00005489 |
| − | NAME Quercetin 3-methyl ether 5-glucoside;2-(3,4-Dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-methoxy-4H-1-benzopyran-4-one | + | NAME Quercetin 3-methyl ether 5-glucoside;2-(3,4-Dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-methoxy-4H-1-benzopyran-4-one |
| − | CAS_RN 53987-23-8 | + | CAS_RN 53987-23-8 |
| − | FORMULA C22H22O12 | + | FORMULA C22H22O12 |
| − | EXACTMASS 478.111126168 | + | EXACTMASS 478.111126168 |
| − | AVERAGEMASS 478.40288000000004 | + | AVERAGEMASS 478.40288000000004 |
| − | SMILES [C@@H](Oc(c24)cc(cc(OC(=C(OC)C(=O)4)c(c3)ccc(c3O)O)2)O)([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O | + | SMILES [C@@H](Oc(c24)cc(cc(OC(=C(OC)C(=O)4)c(c3)ccc(c3O)O)2)O)([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O |
M END | M END | ||
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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
-0.6834 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 0.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 -0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5418 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 0.7456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -1.0399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2319 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2319 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 1.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2395 0.7455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1271 -1.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 1.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1171 -1.3493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6428 -2.1124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6646 -1.7693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9103 -1.9474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4966 -1.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 -1.6174 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7162 -1.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7927 -2.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 -2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 -1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6349 -0.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2739 -1.2178 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
16 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 19 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
8 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 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 -2.0749 -1.0438
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 1.7407 -0.4242
S SKP 8
ID FL5FDCGS0001
KNApSAcK_ID C00005489
NAME Quercetin 3-methyl ether 5-glucoside;2-(3,4-Dihydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-3-methoxy-4H-1-benzopyran-4-one
CAS_RN 53987-23-8
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES [C@@H](Oc(c24)cc(cc(OC(=C(OC)C(=O)4)c(c3)ccc(c3O)O)2)O)([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O
M END
