Mol:FL5FDCGS0003
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 |
| − | -0.1676 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1676 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1676 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1676 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3887 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3887 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9450 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9450 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9450 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9450 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3887 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3887 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5013 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5013 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0576 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0576 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0576 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0576 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5013 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5013 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5013 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5013 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6137 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6137 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1806 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1806 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7476 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7476 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7476 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7476 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1806 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1806 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6137 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6137 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7237 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7237 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3887 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3887 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2319 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2319 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1806 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1806 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6739 0.2159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.6739 0.2159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.1995 -0.5472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.1995 -0.5472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2214 -0.2040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.2214 -0.2040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.4670 -0.3822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.4670 -0.3822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.0534 0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0534 0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9108 -0.0522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.9108 -0.0522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.2319 -0.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2319 -0.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9425 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9425 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8564 -0.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8564 -0.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6343 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6343 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7062 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7062 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9236 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9236 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7897 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7897 -1.8182 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 18 1 0 0 0 0 | + | 25 18 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 -2.6923 0.3009 | + | M SVB 2 34 -2.6923 0.3009 |
| − | 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 2.2564 -1.0246 | + | M SVB 1 36 2.2564 -1.0246 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDCGS0003 | + | ID FL5FDCGS0003 |
| − | KNApSAcK_ID C00005491 | + | KNApSAcK_ID C00005491 |
| − | NAME Quercetin 3-methyl ether 7-glucoside | + | NAME Quercetin 3-methyl ether 7-glucoside |
| − | CAS_RN 26931-68-0 | + | CAS_RN 26931-68-0 |
| − | FORMULA C22H22O12 | + | FORMULA C22H22O12 |
| − | EXACTMASS 478.111126168 | + | EXACTMASS 478.111126168 |
| − | AVERAGEMASS 478.40288000000004 | + | AVERAGEMASS 478.40288000000004 |
| − | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c3c(O)4)OC(=C(C3=O)OC)c(c2)ccc(c2O)O)CO)O)O | + | SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c3c(O)4)OC(=C(C3=O)OC)c(c2)ccc(c2O)O)CO)O)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
-0.1676 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0576 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0576 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6137 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6739 0.2159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1995 -0.5472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2214 -0.2040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4670 -0.3822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0534 0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 -0.0522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2319 -0.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -0.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6343 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7062 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7897 -1.8182 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 18 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 -2.6923 0.3009
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 2.2564 -1.0246
S SKP 8
ID FL5FDCGS0003
KNApSAcK_ID C00005491
NAME Quercetin 3-methyl ether 7-glucoside
CAS_RN 26931-68-0
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c3c(O)4)OC(=C(C3=O)OC)c(c2)ccc(c2O)O)CO)O)O
M END
