Mol:FL5FAAGL0064
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 43 47 0 0 0 0 0 0 0 0999 V2000 | + | 43 47 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.8299 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8299 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8299 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8299 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7173 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7173 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7173 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7173 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1610 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1610 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6047 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6047 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6047 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6047 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1610 1.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1610 1.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1610 -0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1610 -0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0486 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0486 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5184 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5184 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0854 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0854 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0854 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0854 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5184 2.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5184 2.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0486 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0486 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 -0.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 -0.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8791 2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8791 2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3248 1.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3248 1.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9463 0.5086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.9463 0.5086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.3887 -0.0753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.3887 -0.0753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.0257 0.1724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.0257 0.1724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.8008 0.0974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8008 0.0974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.1938 0.6258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.1938 0.6258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.6364 0.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6364 0.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3338 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3338 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6990 -0.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6990 -0.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1543 -0.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1543 -0.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8008 0.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8008 0.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6452 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6452 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2245 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2245 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0105 -1.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0105 -1.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2245 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2245 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6902 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6902 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1559 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1559 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1559 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1559 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6902 -0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6902 -0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6215 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6215 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6215 -1.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6215 -1.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6902 -2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6902 -2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5089 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5089 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6541 1.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6541 1.7403 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 |
| − | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
| − | 19 15 1 0 0 0 0 | + | 19 15 1 0 0 0 0 |
| − | 20 1 1 0 0 0 0 | + | 20 1 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 |
| − | 21 27 1 0 0 0 0 | + | 21 27 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 |
| − | 27 8 1 0 0 0 0 | + | 27 8 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 28 31 1 0 0 0 0 | + | 28 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 31 33 2 0 0 0 0 | + | 31 33 2 0 0 0 0 |
| − | 32 34 2 0 0 0 0 | + | 32 34 2 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | 37 38 2 0 0 0 0 | + | 37 38 2 0 0 0 0 |
| − | 38 32 1 0 0 0 0 | + | 38 32 1 0 0 0 0 |
| − | 37 39 1 0 0 0 0 | + | 37 39 1 0 0 0 0 |
| − | 36 40 1 0 0 0 0 | + | 36 40 1 0 0 0 0 |
| − | 35 41 1 0 0 0 0 | + | 35 41 1 0 0 0 0 |
| − | 25 42 1 0 0 0 0 | + | 25 42 1 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 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 42 43 | + | M SAL 1 2 42 43 |
| − | M SBL 1 1 46 | + | M SBL 1 1 46 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 46 2.5322 0.606 | + | M SVB 1 46 2.5322 0.606 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGL0064 | + | ID FL5FAAGL0064 |
| − | KNApSAcK_ID C00005846 | + | KNApSAcK_ID C00005846 |
| − | NAME Kaempferol 3-(2''-galloylglucoside) | + | NAME Kaempferol 3-(2''-galloylglucoside) |
| − | CAS_RN 76343-90-3 | + | CAS_RN 76343-90-3 |
| − | FORMULA C28H24O15 | + | FORMULA C28H24O15 |
| − | EXACTMASS 600.111520098 | + | EXACTMASS 600.111520098 |
| − | AVERAGEMASS 600.48116 | + | AVERAGEMASS 600.48116 |
| − | SMILES C(=C2c(c5)ccc(c5)O)(O[C@@H](O3)[C@H](OC(=O)c(c4)cc(O)c(O)c4O)[C@@H]([C@H](O)C(CO)3)O)C(c(c(O2)1)c(cc(O)c1)O)=O | + | SMILES C(=C2c(c5)ccc(c5)O)(O[C@@H](O3)[C@H](OC(=O)c(c4)cc(O)c(O)c4O)[C@@H]([C@H](O)C(CO)3)O)C(c(c(O2)1)c(cc(O)c1)O)=O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-2.8299 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 1.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 -0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 1.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 2.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 -0.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 1.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 0.5086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3887 -0.0753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0257 0.1724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8008 0.0974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1938 0.6258 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6364 0.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 -0.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -0.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 0.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 -0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 -1.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1559 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1559 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -0.8912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 -1.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 1.7403 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
3 18 1 0 0 0 0
19 15 1 0 0 0 0
20 1 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
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
27 8 1 0 0 0 0
24 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 32 1 0 0 0 0
37 39 1 0 0 0 0
36 40 1 0 0 0 0
35 41 1 0 0 0 0
25 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 CH2OH
M SVB 1 46 2.5322 0.606
S SKP 8
ID FL5FAAGL0064
KNApSAcK_ID C00005846
NAME Kaempferol 3-(2''-galloylglucoside)
CAS_RN 76343-90-3
FORMULA C28H24O15
EXACTMASS 600.111520098
AVERAGEMASS 600.48116
SMILES C(=C2c(c5)ccc(c5)O)(O[C@@H](O3)[C@H](OC(=O)c(c4)cc(O)c(O)c4O)[C@@H]([C@H](O)C(CO)3)O)C(c(c(O2)1)c(cc(O)c1)O)=O
M END
