Mol:FL3FFAGSS001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -0.7127 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7127 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.7127 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7127 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0018 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0018 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7162 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7162 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7162 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7162 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0018 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0018 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4272 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4272 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1417 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1417 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1417 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1417 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4272 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4272 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4307 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4307 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1452 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1452 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8596 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8596 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8596 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8596 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1452 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1452 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4307 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4307 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5741 0.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5741 0.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4272 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4272 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0018 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0018 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8561 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8561 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.3937 2.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3937 2.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8062 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8062 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2261 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2261 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0105 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0105 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5980 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5980 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.1781 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1781 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.4272 -0.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4272 -0.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.9771 3.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9771 3.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.0197 2.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0197 2.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6386 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6386 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7656 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7656 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.9791 3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9791 3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.2886 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2886 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4636 0.6125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4636 0.6125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.2886 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2886 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4636 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4636 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4636 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4636 -0.2125 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 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 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 1 7 1 0 0 0 0 | + | 1 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 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 2 1 0 0 0 0 | + | 10 2 1 0 0 0 0 |
| − | 5 11 1 0 0 0 0 | + | 5 11 1 0 0 0 0 |
| − | 11 12 2 0 0 0 0 | + | 11 12 2 0 0 0 0 |
| − | 12 13 1 0 0 0 0 | + | 12 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 11 1 0 0 0 0 | + | 16 11 1 0 0 0 0 |
| − | 14 17 1 0 0 0 0 | + | 14 17 1 0 0 0 0 |
| − | 10 18 1 0 0 0 0 | + | 10 18 1 0 0 0 0 |
| − | 3 19 2 0 0 0 0 | + | 3 19 2 0 0 0 0 |
| − | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
| − | 7 27 1 0 0 0 0 | + | 7 27 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 |
| − | 24 27 1 0 0 0 0 | + | 24 27 1 0 0 0 0 |
| − | 21 28 1 0 0 0 0 | + | 21 28 1 0 0 0 0 |
| − | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
| − | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
| − | 26 31 1 0 0 0 0 | + | 26 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 17 33 1 0 0 0 0 | + | 17 33 1 0 0 0 0 |
| − | 30 34 1 0 0 0 0 | + | 30 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 34 36 2 0 0 0 0 | + | 34 36 2 0 0 0 0 |
| − | 34 37 2 0 0 0 0 | + | 34 37 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL3FFAGSS001 | + | ID FL3FFAGSS001 |
| − | KNApSAcK_ID C00004253 | + | KNApSAcK_ID C00004253 |
| − | NAME Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside) | + | NAME Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside) |
| − | CAS_RN 136516-95-5 | + | CAS_RN 136516-95-5 |
| − | FORMULA C22H22O14S | + | FORMULA C22H22O14S |
| − | EXACTMASS 542.073026102 | + | EXACTMASS 542.073026102 |
| − | AVERAGEMASS 542.4676800000001 | + | AVERAGEMASS 542.4676800000001 |
| − | SMILES Oc(c24)cc(c(c2OC(=CC4=O)c(c3)ccc(c3)OC)OC(C1OS(O)(=O)=O)OC(CO)C(O)C1O)O | + | SMILES Oc(c24)cc(c(c2OC(=CC4=O)c(c3)ccc(c3)OC)OC(C1OS(O)(=O)=O)OC(CO)C(O)C1O)O |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-0.7127 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7127 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 -2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -2.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -0.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8596 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4307 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 0.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 -0.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 2.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 1.2499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -0.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9771 3.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 2.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7656 2.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9791 3.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2886 -0.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 0.6125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2886 0.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 -0.2125 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 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
1 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 2 1 0 0 0 0
5 11 1 0 0 0 0
11 12 2 0 0 0 0
12 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 11 1 0 0 0 0
14 17 1 0 0 0 0
10 18 1 0 0 0 0
3 19 2 0 0 0 0
8 20 1 0 0 0 0
7 27 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
24 27 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
23 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
17 33 1 0 0 0 0
30 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
34 37 2 0 0 0 0
S SKP 8
ID FL3FFAGSS001
KNApSAcK_ID C00004253
NAME Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)
CAS_RN 136516-95-5
FORMULA C22H22O14S
EXACTMASS 542.073026102
AVERAGEMASS 542.4676800000001
SMILES Oc(c24)cc(c(c2OC(=CC4=O)c(c3)ccc(c3)OC)OC(C1OS(O)(=O)=O)OC(CO)C(O)C1O)O
M END
