Mol:FL5FDCGS0008
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 |
| − | -3.8126 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8126 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8126 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8126 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2563 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2563 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7000 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7000 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7000 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7000 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2563 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2563 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1437 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1437 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5874 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5874 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5874 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5874 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1437 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1437 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1437 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1437 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0313 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0313 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4643 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4643 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1027 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1027 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1027 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1027 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4643 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4643 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0313 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0313 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2563 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2563 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5870 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5870 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4643 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4643 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5983 1.5985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.5983 1.5985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.8942 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.8942 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5702 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5702 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2177 0.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.2177 0.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.9218 1.4912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.9218 1.4912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 2.2457 1.3695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.2457 1.3695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.3107 1.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3107 1.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1693 0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1693 0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1752 1.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1752 1.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.2473 1.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2473 1.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7214 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7214 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1447 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1447 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1299 0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1299 0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2313 -0.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2313 -0.5332 0.0000 O 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 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
| − | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
| − | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
| − | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 1 28 1 0 0 0 0 | + | 1 28 1 0 0 0 0 |
| − | 19 22 1 0 0 0 0 | + | 19 22 1 0 0 0 0 |
| − | 26 29 1 0 0 0 0 | + | 26 29 1 0 0 0 0 |
| − | 25 30 1 0 0 0 0 | + | 25 30 1 0 0 0 0 |
| − | 8 31 1 0 0 0 0 | + | 8 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 24 33 1 0 0 0 0 | + | 24 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 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 36 3.3724 0.8315 | + | M SVB 2 36 3.3724 0.8315 |
| − | 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 -1.3885 -1.0246 | + | M SVB 1 34 -1.3885 -1.0246 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDCGS0008 | + | ID FL5FDCGS0008 |
| − | KNApSAcK_ID C00005496 | + | KNApSAcK_ID C00005496 |
| − | NAME Quercetin 3-methyl ether 4'-glucoside | + | NAME Quercetin 3-methyl ether 4'-glucoside |
| − | CAS_RN 22255-19-2 | + | CAS_RN 22255-19-2 |
| − | FORMULA C22H22O12 | + | FORMULA C22H22O12 |
| − | EXACTMASS 478.111126168 | + | EXACTMASS 478.111126168 |
| − | AVERAGEMASS 478.40288000000004 | + | AVERAGEMASS 478.40288000000004 |
| − | SMILES O[C@@H](C4O)[C@@H](O[C@H](CO)C4O)Oc(c1)c(cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)c1)O | + | SMILES O[C@@H](C4O)[C@@H](O[C@H](CO)C4O)Oc(c1)c(cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)c1)O |
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
-3.8126 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5874 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0313 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 1.5985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8942 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5702 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 0.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9218 1.4912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.2457 1.3695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.3107 1.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 1.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 1.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1447 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1299 0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -0.5332 0.0000 O 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
19 15 1 0 0 0 0
16 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
1 28 1 0 0 0 0
19 22 1 0 0 0 0
26 29 1 0 0 0 0
25 30 1 0 0 0 0
8 31 1 0 0 0 0
31 32 1 0 0 0 0
24 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 CH2OH
M SVB 2 36 3.3724 0.8315
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 -1.3885 -1.0246
S SKP 8
ID FL5FDCGS0008
KNApSAcK_ID C00005496
NAME Quercetin 3-methyl ether 4'-glucoside
CAS_RN 22255-19-2
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES O[C@@H](C4O)[C@@H](O[C@H](CO)C4O)Oc(c1)c(cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)c1)O
M END
