Mol:FL5FECNSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 28 30 0 0 0 0 0 0 0 0999 V2000 | + | 28 30 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.4078 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4078 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4078 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4078 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8515 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8515 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2952 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2952 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2952 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2952 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8515 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8515 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2611 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2611 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8174 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8174 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8174 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8174 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2611 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2611 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2611 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2611 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3735 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3735 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9405 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9405 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5074 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5074 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5074 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5074 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9405 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9405 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3735 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3735 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.8509 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8509 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0991 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0991 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.9405 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9405 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0991 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0991 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.8822 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8822 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5215 0.0462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5215 0.0462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5215 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5215 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.5215 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5215 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9639 -1.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9639 -1.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6834 -1.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6834 -1.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5494 -1.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5494 -1.8290 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 |
| − | 18 3 1 0 0 0 0 | + | 18 3 1 0 0 0 0 |
| − | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
| − | 16 20 1 0 0 0 0 | + | 16 20 1 0 0 0 0 |
| − | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
| − | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 21 23 1 0 0 0 0 | + | 21 23 1 0 0 0 0 |
| − | 1 22 1 0 0 0 0 | + | 1 22 1 0 0 0 0 |
| − | 2 26 1 0 0 0 0 | + | 2 26 1 0 0 0 0 |
| − | 8 27 1 0 0 0 0 | + | 8 27 1 0 0 0 0 |
| − | 27 28 1 0 0 0 0 | + | 27 28 1 0 0 0 0 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 27 28 | + | M SAL 1 2 27 28 |
| − | M SBL 1 1 29 | + | M SBL 1 1 29 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 29 1.06 -0.9856 | + | M SVB 1 29 1.06 -0.9856 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FECNSS001 | + | ID FL5FECNSS001 |
| − | KNApSAcK_ID C00004977 | + | KNApSAcK_ID C00004977 |
| − | NAME Quercetagetin 3-methyl ether 7-O-sulfate | + | NAME Quercetagetin 3-methyl ether 7-O-sulfate |
| − | CAS_RN 76060-27-0 | + | CAS_RN 76060-27-0 |
| − | FORMULA C16H12O11S | + | FORMULA C16H12O11S |
| − | EXACTMASS 412.010031916 | + | EXACTMASS 412.010031916 |
| − | AVERAGEMASS 412.32588 | + | AVERAGEMASS 412.32588 |
| − | SMILES COC(C(=O)2)=C(Oc(c3)c(c(O)c(O)c3OS(O)(=O)=O)2)c(c1)cc(O)c(O)c1 | + | SMILES COC(C(=O)2)=C(Oc(c3)c(c(O)c(O)c3OS(O)(=O)=O)2)c(c1)cc(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/
28 30 0 0 0 0 0 0 0 0999 V2000
-1.4078 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8515 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8509 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9405 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8822 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 0.0462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 -1.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6834 -1.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -1.8290 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
18 3 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
23 24 2 0 0 0 0
23 25 2 0 0 0 0
22 23 1 0 0 0 0
21 23 1 0 0 0 0
1 22 1 0 0 0 0
2 26 1 0 0 0 0
8 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 27 28
M SBL 1 1 29
M SMT 1 OCH3
M SVB 1 29 1.06 -0.9856
S SKP 8
ID FL5FECNSS001
KNApSAcK_ID C00004977
NAME Quercetagetin 3-methyl ether 7-O-sulfate
CAS_RN 76060-27-0
FORMULA C16H12O11S
EXACTMASS 412.010031916
AVERAGEMASS 412.32588
SMILES COC(C(=O)2)=C(Oc(c3)c(c(O)c(O)c3OS(O)(=O)=O)2)c(c1)cc(O)c(O)c1
M END
