Mol:FL5FDDGS0002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -3.2812 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2812 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2812 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2812 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7249 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7249 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1686 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1686 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1686 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1686 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7249 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7249 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6123 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6123 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0560 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0560 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0560 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0560 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6123 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6123 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6123 -1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6123 -1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4999 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4999 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0671 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0671 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6341 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6341 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6341 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6341 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0671 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0671 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4999 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4999 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8373 0.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8373 0.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7249 -1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7249 -1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6341 0.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6341 0.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9356 1.5443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.9356 1.5443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.6403 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.6403 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2083 1.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2083 1.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7798 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.7798 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 3.0752 1.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.0752 1.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.5071 1.3821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.5071 1.3821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.7415 2.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7415 2.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5479 1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5479 1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5015 1.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5015 1.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9744 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9744 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.9744 -0.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9744 -0.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1900 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1900 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6760 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6760 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3505 1.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3505 1.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7919 2.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7919 2.5950 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 |
| − | 21 22 1 0 0 0 0 | + | 21 22 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 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 |
| − | 26 28 1 0 0 0 0 | + | 26 28 1 0 0 0 0 |
| − | 25 29 1 0 0 0 0 | + | 25 29 1 0 0 0 0 |
| − | 22 20 1 0 0 0 0 | + | 22 20 1 0 0 0 0 |
| − | 20 15 1 0 0 0 0 | + | 20 15 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 8 32 1 0 0 0 0 | + | 8 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 16 34 1 0 0 0 0 | + | 16 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 30 31 | + | M SAL 3 2 30 31 |
| − | M SBL 3 1 33 | + | M SBL 3 1 33 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 33 3.1228 1.0594 | + | M SVB 3 33 3.1228 1.0594 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 37 0.3505 1.6977 | + | M SVB 2 37 0.3505 1.6977 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 -0.8571 -1.0301 | + | M SVB 1 35 -0.8571 -1.0301 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDDGS0002 | + | ID FL5FDDGS0002 |
| − | KNApSAcK_ID C00005605 | + | KNApSAcK_ID C00005605 |
| − | NAME Quercetin 3,3'-dimethyl ether 4'-glucoside | + | NAME Quercetin 3,3'-dimethyl ether 4'-glucoside |
| − | CAS_RN 89648-74-8 | + | CAS_RN 89648-74-8 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES OC(C4O)[C@@H](O[C@H](CO)[C@@H]4O)Oc(c1)c(OC)cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)c1 | + | SMILES OC(C4O)[C@@H](O[C@H](CO)[C@@H]4O)Oc(c1)c(OC)cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)c1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-3.2812 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 0.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 -0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6123 -1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0671 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4999 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 0.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 0.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9356 1.5443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6403 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2083 1.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0752 1.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5071 1.3821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.7415 2.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5479 1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 1.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 -0.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 -1.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6760 -1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 1.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 2.5950 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
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 15 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
8 32 1 0 0 0 0
32 33 1 0 0 0 0
16 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 30 31
M SBL 3 1 33
M SMT 3 CH2OH
M SVB 3 33 3.1228 1.0594
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 0.3505 1.6977
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -0.8571 -1.0301
S SKP 8
ID FL5FDDGS0002
KNApSAcK_ID C00005605
NAME Quercetin 3,3'-dimethyl ether 4'-glucoside
CAS_RN 89648-74-8
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES OC(C4O)[C@@H](O[C@H](CO)[C@@H]4O)Oc(c1)c(OC)cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)c1
M END
