Mol:FL3FFAGS0006
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 49 53 0 0 0 0 0 0 0 0999 V2000 | + | 49 53 0 0 0 0 0 0 0 0999 V2000 |
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− | -2.6629 -2.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6629 -2.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | -4.1831 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1831 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.0403 0.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.0403 0.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 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 |
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− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
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− | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
− | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
− | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
− | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
− | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 37 32 1 0 0 0 0 | + | 37 32 1 0 0 0 0 |
− | 32 38 1 0 0 0 0 | + | 32 38 1 0 0 0 0 |
− | 33 39 1 0 0 0 0 | + | 33 39 1 0 0 0 0 |
− | 37 40 1 0 0 0 0 | + | 37 40 1 0 0 0 0 |
− | 35 30 1 0 0 0 0 | + | 35 30 1 0 0 0 0 |
− | 34 41 1 0 0 0 0 | + | 34 41 1 0 0 0 0 |
− | 40 42 1 0 0 0 0 | + | 40 42 1 0 0 0 0 |
− | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
− | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
− | 43 45 1 0 0 0 0 | + | 43 45 1 0 0 0 0 |
− | 31 46 1 0 0 0 0 | + | 31 46 1 0 0 0 0 |
− | 46 47 1 0 0 0 0 | + | 46 47 1 0 0 0 0 |
− | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
− | 47 49 2 0 0 0 0 | + | 47 49 2 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FFAGS0006 | + | ID FL3FFAGS0006 |
− | KNApSAcK_ID C00004250 | + | KNApSAcK_ID C00004250 |
− | NAME Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside) | + | NAME Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside) |
− | CAS_RN 108706-08-7 | + | CAS_RN 108706-08-7 |
− | FORMULA C31H34O18 | + | FORMULA C31H34O18 |
− | EXACTMASS 694.174514284 | + | EXACTMASS 694.174514284 |
− | AVERAGEMASS 694.59086 | + | AVERAGEMASS 694.59086 |
− | SMILES C(C2Oc(c3)c(c(O4)c(C(C=C4c(c5)ccc(c5)O)=O)c3O)O)(C(C(O)C(O2)COC(C)=O)O)OC(C1O)OC(COC(C)=O)C(C1O)O | + | SMILES C(C2Oc(c3)c(c(O4)c(C(C=C4c(c5)ccc(c5)O)=O)c3O)O)(C(C(O)C(O2)COC(C)=O)O)OC(C1O)OC(COC(C)=O)C(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/ 49 53 0 0 0 0 0 0 0 0999 V2000 0.8708 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7729 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -0.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 1.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 0.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 1.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 0.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -0.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 -1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8859 -1.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 -2.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5324 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 -0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 0.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 1.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 2.3936 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 18 3 1 0 0 0 0 19 15 1 0 0 0 0 20 1 1 0 0 0 0 6 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 27 31 1 0 0 0 0 25 20 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 37 40 1 0 0 0 0 35 30 1 0 0 0 0 34 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 31 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 S SKP 8 ID FL3FFAGS0006 KNApSAcK_ID C00004250 NAME Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside) CAS_RN 108706-08-7 FORMULA C31H34O18 EXACTMASS 694.174514284 AVERAGEMASS 694.59086 SMILES C(C2Oc(c3)c(c(O4)c(C(C=C4c(c5)ccc(c5)O)=O)c3O)O)(C(C(O)C(O2)COC(C)=O)O)OC(C1O)OC(COC(C)=O)C(C1O)O M END