Mol:FL5FAAGL0067
From Metabolomics.JP
(Difference between revisions)
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| − | 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 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8299 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8299 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8299 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7173 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7173 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7173 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7173 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1610 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1610 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6047 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6047 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6047 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6047 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1610 1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1610 1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1610 -0.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1610 -0.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0486 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0486 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5184 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5184 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0854 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0854 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0854 2.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0854 2.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5184 2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5184 2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0486 2.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0486 2.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2736 -0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2736 -0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8791 2.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8791 2.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.3248 1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3248 1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9463 0.6411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 0.9463 0.6411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.3887 0.0571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.3887 0.0571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.0257 0.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.0257 0.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.8008 0.2298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8008 0.2298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.1938 0.7583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.1938 0.7583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.6364 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6364 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.3338 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3338 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6990 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6990 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1543 -0.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1543 -0.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7841 0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7841 0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6452 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6452 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2245 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2245 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0105 -1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0105 -1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2245 -1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2245 -1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6902 -1.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6902 -1.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6902 -2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6902 -2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1535 -2.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1535 -2.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6169 -2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6169 -2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6169 -1.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6169 -1.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1535 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1535 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.0801 -2.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0801 -2.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5089 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5089 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.6544 1.8726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6544 1.8726 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 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 40 2 0 0 0 0 | + | 39 40 2 0 0 0 0 |
| − | 40 35 1 0 0 0 0 | + | 40 35 1 0 0 0 0 |
| − | 38 41 1 0 0 0 0 | + | 38 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 0.7384 | + | M SVB 1 46 2.5322 0.7384 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FAAGL0067 | + | ID FL5FAAGL0067 |
| − | KNApSAcK_ID C00005849 | + | KNApSAcK_ID C00005849 |
| − | NAME Kaempferol 3-(2''-p-coumarylglucoside) | + | NAME Kaempferol 3-(2''-p-coumarylglucoside) |
| − | CAS_RN 137018-32-7 | + | CAS_RN 137018-32-7 |
| − | FORMULA C30H26O13 | + | FORMULA C30H26O13 |
| − | EXACTMASS 594.137340918 | + | EXACTMASS 594.137340918 |
| − | AVERAGEMASS 594.51964 | + | AVERAGEMASS 594.51964 |
| − | SMILES C(=CC(O[C@@H]([C@@H](OC(=C4c(c5)ccc(O)c5)C(=O)c(c3O4)c(cc(c3)O)O)2)[C@H](O)[C@H](O)C(O2)CO)=O)c(c1)ccc(c1)O | + | SMILES C(=CC(O[C@@H]([C@@H](OC(=C4c(c5)ccc(O)c5)C(=O)c(c3O4)c(cc(c3)O)O)2)[C@H](O)[C@H](O)C(O2)CO)=O)c(c1)ccc(c1)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 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 1.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6047 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 -0.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 1.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 2.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 2.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0486 2.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 -0.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8791 2.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 1.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 0.6411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3887 0.0571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0257 0.3048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8008 0.2298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1938 0.7583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.6364 0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 0.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1543 -0.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 -1.0285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2245 -1.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -1.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 -2.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 -2.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6169 -1.8342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 -1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -2.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5089 0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 1.8726 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 39 1 0 0 0 0
39 40 2 0 0 0 0
40 35 1 0 0 0 0
38 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 0.7384
S SKP 8
ID FL5FAAGL0067
KNApSAcK_ID C00005849
NAME Kaempferol 3-(2''-p-coumarylglucoside)
CAS_RN 137018-32-7
FORMULA C30H26O13
EXACTMASS 594.137340918
AVERAGEMASS 594.51964
SMILES C(=CC(O[C@@H]([C@@H](OC(=C4c(c5)ccc(O)c5)C(=O)c(c3O4)c(cc(c3)O)O)2)[C@H](O)[C@H](O)C(O2)CO)=O)c(c1)ccc(c1)O
M END
