Mol:FL5FDCGSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 38 41 0 0 0 0 0 0 0 0999 V2000 | + | 38 41 0 0 0 0 0 0 0 0999 V2000 |
| − | 2.0041 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0041 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2896 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2896 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2896 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2896 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0041 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0041 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7185 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7185 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.7185 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7185 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5751 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5751 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1393 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1393 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8538 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8538 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8538 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8538 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1393 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1393 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5751 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5751 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5683 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5683 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2828 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2828 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2828 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2828 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5683 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5683 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.1393 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1393 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9972 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9972 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2896 -0.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2896 -0.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5683 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5683 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4330 2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4330 2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3560 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3560 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.0041 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0041 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.0978 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0978 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.6852 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6852 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8868 -1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8868 -1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0934 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0934 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5059 -1.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5059 -1.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3043 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3043 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4613 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4613 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.9412 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9412 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.5810 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.5810 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1339 -1.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1339 -1.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0583 -2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0583 -2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0027 0.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0027 0.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5810 0.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5810 0.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0144 -0.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0144 -0.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9897 1.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9897 1.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 2 7 1 0 0 0 0 | + | 2 7 1 0 0 0 0 |
| − | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 7 2 0 0 0 0 | + | 12 7 2 0 0 0 0 |
| − | 9 13 1 0 0 0 0 | + | 9 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 10 1 0 0 0 0 | + | 16 10 1 0 0 0 0 |
| − | 14 18 1 0 0 0 0 | + | 14 18 1 0 0 0 0 |
| − | 11 17 2 0 0 0 0 | + | 11 17 2 0 0 0 0 |
| − | 12 19 1 0 0 0 0 | + | 12 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
| − | 19 23 1 0 0 0 0 | + | 19 23 1 0 0 0 0 |
| − | 24 25 1 1 0 0 0 | + | 24 25 1 1 0 0 0 |
| − | 25 26 1 1 0 0 0 | + | 25 26 1 1 0 0 0 |
| − | 27 26 1 1 0 0 0 | + | 27 26 1 1 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
| − | 29 24 1 0 0 0 0 | + | 29 24 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
| − | 26 34 1 0 0 0 0 | + | 26 34 1 0 0 0 0 |
| − | 27 20 1 0 0 0 0 | + | 27 20 1 0 0 0 0 |
| − | 22 35 1 0 0 0 0 | + | 22 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | 35 37 2 0 0 0 0 | + | 35 37 2 0 0 0 0 |
| − | 35 38 2 0 0 0 0 | + | 35 38 2 0 0 0 0 |
| − | 22 6 1 0 0 0 0 | + | 22 6 1 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FDCGSS001 | + | ID FL5FDCGSS001 |
| − | KNApSAcK_ID C00013903 | + | KNApSAcK_ID C00013903 |
| − | NAME Quercetin 3-methyl ether 5-glucoside-3'-sulfate | + | NAME Quercetin 3-methyl ether 5-glucoside-3'-sulfate |
| − | CAS_RN - | + | CAS_RN - |
| − | FORMULA C22H22O15S | + | FORMULA C22H22O15S |
| − | EXACTMASS 558.067940724 | + | EXACTMASS 558.067940724 |
| − | AVERAGEMASS 558.4670800000001 | + | AVERAGEMASS 558.4670800000001 |
| − | SMILES O=C(c23)C(OC)=C(Oc2cc(cc(OC(C(O)4)OC(CO)C(C4O)O)3)O)c(c1)cc(OS(O)(=O)=O)c(O)c1 | + | SMILES O=C(c23)C(OC)=C(Oc2cc(cc(OC(C(O)4)OC(CO)C(C4O)O)3)O)c(c1)cc(OS(O)(=O)=O)c(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/
38 41 0 0 0 0 0 0 0 0999 V2000
2.0041 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5751 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2828 0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2828 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9972 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 -0.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5683 -1.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4330 2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0041 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0978 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6852 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 -1.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -1.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 -1.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3043 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4613 -0.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5810 -1.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1339 -1.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 -2.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0027 0.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 0.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -0.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 1.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 7 2 0 0 0 0
9 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 10 1 0 0 0 0
14 18 1 0 0 0 0
11 17 2 0 0 0 0
12 19 1 0 0 0 0
16 20 1 0 0 0 0
5 21 1 0 0 0 0
19 23 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 24 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
24 32 1 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
27 20 1 0 0 0 0
22 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
35 38 2 0 0 0 0
22 6 1 0 0 0 0
S SKP 8
ID FL5FDCGSS001
KNApSAcK_ID C00013903
NAME Quercetin 3-methyl ether 5-glucoside-3'-sulfate
CAS_RN -
FORMULA C22H22O15S
EXACTMASS 558.067940724
AVERAGEMASS 558.4670800000001
SMILES O=C(c23)C(OC)=C(Oc2cc(cc(OC(C(O)4)OC(CO)C(C4O)O)3)O)c(c1)cc(OS(O)(=O)=O)c(O)c1
M END
