Mol:FL1CAGGS0001
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 33 35 0 0 0 0 0 0 0 0999 V2000 | + | 33 35 0 0 0 0 0 0 0 0999 V2000 |
− | -1.6377 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6377 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6377 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6377 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0837 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0837 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5297 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5297 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5297 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5297 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0837 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0837 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0240 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0240 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5766 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5766 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1279 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1279 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6780 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6780 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2164 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2164 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7548 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7548 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7548 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7548 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2164 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2164 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6780 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6780 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0240 -0.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0240 -0.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0837 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0837 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1914 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1914 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2930 1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2930 1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2930 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2930 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0240 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0240 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9083 -1.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -2.9083 -1.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -2.5642 -1.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.5642 -1.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -2.0687 -1.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.0687 -1.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.5905 -1.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.5905 -1.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -1.9380 -0.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9380 -0.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4441 -1.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.4441 -1.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.3507 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3507 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.8890 -1.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8890 -1.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7847 -1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7847 -1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2164 1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2164 1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6231 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6231 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5908 -0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5908 -0.2144 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 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 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 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
− | 11 12 1 0 0 0 0 | + | 11 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 10 1 0 0 0 0 | + | 15 10 1 0 0 0 0 |
− | 7 16 2 0 0 0 0 | + | 7 16 2 0 0 0 0 |
− | 3 17 1 0 0 0 0 | + | 3 17 1 0 0 0 0 |
− | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
− | 13 19 1 0 0 0 0 | + | 13 19 1 0 0 0 0 |
− | 12 20 1 0 0 0 0 | + | 12 20 1 0 0 0 0 |
− | 5 21 1 0 0 0 0 | + | 5 21 1 0 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 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 |
− | 25 17 1 0 0 0 0 | + | 25 17 1 0 0 0 0 |
− | 14 31 1 0 0 0 0 | + | 14 31 1 0 0 0 0 |
− | 27 32 1 0 0 0 0 | + | 27 32 1 0 0 0 0 |
− | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 1 2 32 33 |
− | M SBL 1 1 34 | + | M SBL 1 1 34 |
− | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
− | M SVB 1 34 -2.6231 -0.4664 | + | M SVB 1 34 -2.6231 -0.4664 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL1CAGGS0001 | + | ID FL1CAGGS0001 |
− | KNApSAcK_ID C00007918 | + | KNApSAcK_ID C00007918 |
− | NAME 3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside | + | NAME 3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside |
− | CAS_RN 20126-64-1 | + | CAS_RN 20126-64-1 |
− | FORMULA C21H22O12 | + | FORMULA C21H22O12 |
− | EXACTMASS 466.111126168 | + | EXACTMASS 466.111126168 |
− | AVERAGEMASS 466.39218 | + | AVERAGEMASS 466.39218 |
− | SMILES [C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)cc(O)c(O)c3O)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO | + | SMILES [C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)cc(O)c(O)c3O)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 33 35 0 0 0 0 0 0 0 0999 V2000 -1.6377 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 -0.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 1.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 1.1703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -1.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5642 -1.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0687 -1.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5905 -1.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9380 -0.9342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -1.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3507 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -1.9071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 1.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 -0.2144 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 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 11 2 0 0 0 0 11 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 10 1 0 0 0 0 7 16 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 13 19 1 0 0 0 0 12 20 1 0 0 0 0 5 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 25 17 1 0 0 0 0 14 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -2.6231 -0.4664 S SKP 8 ID FL1CAGGS0001 KNApSAcK_ID C00007918 NAME 3,4,5,2',4',6'-Hexahydroxychalcone 2'-glucoside CAS_RN 20126-64-1 FORMULA C21H22O12 EXACTMASS 466.111126168 AVERAGEMASS 466.39218 SMILES [C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)cc(O)c(O)c3O)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO M END