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/ |
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− | 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 |
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− | 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