Mol:FL5FAAGLS002
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
− | -3.7370 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7370 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7370 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7370 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1807 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1807 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6244 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6244 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6244 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6244 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1807 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1807 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0681 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0681 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5118 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5118 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5118 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5118 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0681 0.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0681 0.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.0681 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0681 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9557 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9557 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3888 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3888 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1782 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1782 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1782 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1782 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3888 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3888 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9557 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9557 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8637 -0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8637 -0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1817 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1817 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2059 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2059 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5395 -0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5395 -0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2895 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2895 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6772 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6772 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9317 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9317 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5454 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5454 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2005 -0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2005 -0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3199 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3199 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.7450 1.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7450 1.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1807 -1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1807 -1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.3480 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3480 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9184 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9184 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8630 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8630 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5645 -1.1154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5645 -1.1154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3480 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3480 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5645 -0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5645 -0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5645 -1.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5645 -1.5696 0.0000 O 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 |
− | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
− | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
− | 23 22 1 1 0 0 0 | + | 23 22 1 1 0 0 0 |
− | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
− | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
− | 19 25 1 0 0 0 0 | + | 19 25 1 0 0 0 0 |
− | 24 26 1 0 0 0 0 | + | 24 26 1 0 0 0 0 |
− | 23 27 1 0 0 0 0 | + | 23 27 1 0 0 0 0 |
− | 20 18 1 0 0 0 0 | + | 20 18 1 0 0 0 0 |
− | 18 8 1 0 0 0 0 | + | 18 8 1 0 0 0 0 |
− | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
− | 15 28 1 0 0 0 0 | + | 15 28 1 0 0 0 0 |
− | 3 29 1 0 0 0 0 | + | 3 29 1 0 0 0 0 |
− | 1 30 1 0 0 0 0 | + | 1 30 1 0 0 0 0 |
− | 22 31 1 0 0 0 0 | + | 22 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
− | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
− | 33 35 2 0 0 0 0 | + | 33 35 2 0 0 0 0 |
− | 33 36 2 0 0 0 0 | + | 33 36 2 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FAAGLS002 | + | ID FL5FAAGLS002 |
− | KNApSAcK_ID C00006064 | + | KNApSAcK_ID C00006064 |
− | NAME Kaempferol 3-beta-(6''-sulfatoglucoside) | + | NAME Kaempferol 3-beta-(6''-sulfatoglucoside) |
− | CAS_RN 85290-34-2 | + | CAS_RN 85290-34-2 |
− | FORMULA C21H20O14S | + | FORMULA C21H20O14S |
− | EXACTMASS 528.057376038 | + | EXACTMASS 528.057376038 |
− | AVERAGEMASS 528.4411 | + | AVERAGEMASS 528.4411 |
− | SMILES C(C(COS(O)(=O)=O)1)(O)C(C(C(OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)O1)O)O | + | SMILES C(C(COS(O)(=O)=O)1)(O)C(C(C(OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)O1)O)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/ 36 39 0 0 0 0 0 0 0 0999 V2000 -3.7370 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 0.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 1.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -1.1154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -1.5696 0.0000 O 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 2 0 0 0 0 S SKP 8 ID FL5FAAGLS002 KNApSAcK_ID C00006064 NAME Kaempferol 3-beta-(6''-sulfatoglucoside) CAS_RN 85290-34-2 FORMULA C21H20O14S EXACTMASS 528.057376038 AVERAGEMASS 528.4411 SMILES C(C(COS(O)(=O)=O)1)(O)C(C(C(OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)O1)O)O M END