Mol:FL5FEAGL0009
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 34 38 0 0 0 0 0 0 0 0999 V2000 | + | 34 38 0 0 0 0 0 0 0 0999 V2000 |
| − | 0.3364 -4.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3364 -4.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9691 -4.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9691 -4.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1888 -4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1888 -4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7759 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7759 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1432 -3.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1432 -3.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0765 -4.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0765 -4.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9956 -3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9956 -3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5827 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5827 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0500 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0500 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2697 -3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2697 -3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4887 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4887 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.4627 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4627 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.2388 -1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2388 -1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6596 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6596 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3043 -1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3043 -1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.5283 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5283 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1074 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1074 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.0120 -1.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0120 -1.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4627 -0.4941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.4627 -0.4941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.0751 -1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.0751 -1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 1.8205 -0.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8205 -0.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5705 -1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.5705 -1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.9582 -0.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9582 -0.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.2127 -0.7071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.2127 -0.7071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 0.7356 -0.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7356 -0.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4815 -0.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4815 -0.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4445 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4445 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7251 -0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7251 -0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.8210 -4.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8210 -4.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2470 -5.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2470 -5.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8244 -5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8244 -5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2706 -5.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2706 -5.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4107 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4107 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5445 -2.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5445 -2.5013 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 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 32 2 1 0 0 0 0 | + | 32 2 1 0 0 0 0 |
| − | 22 33 1 0 0 0 0 | + | 22 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 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 33 34 | + | M SAL 1 2 33 34 |
| − | M SBL 1 1 37 | + | M SBL 1 1 37 |
| − | M SMT 1 CH2OH | + | M SMT 1 CH2OH |
| − | M SVB 1 37 3.4107 -1.5103 | + | M SVB 1 37 3.4107 -1.5103 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FEAGL0009 | + | ID FL5FEAGL0009 |
| − | KNApSAcK_ID C00005798 | + | KNApSAcK_ID C00005798 |
| − | NAME Gomphrenol 3-glucoside | + | NAME Gomphrenol 3-glucoside |
| − | CAS_RN 121068-97-1 | + | CAS_RN 121068-97-1 |
| − | FORMULA C22H20O12 | + | FORMULA C22H20O12 |
| − | EXACTMASS 476.095476104 | + | EXACTMASS 476.095476104 |
| − | AVERAGEMASS 476.387 | + | AVERAGEMASS 476.387 |
| − | SMILES c(c1)(ccc(C(O5)=C(C(=O)c(c45)c(O)c(c3c4)OCO3)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1)O | + | SMILES c(c1)(ccc(C(O5)=C(C(=O)c(c45)c(O)c(c3c4)OCO3)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1)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/
34 38 0 0 0 0 0 0 0 0999 V2000
0.3364 -4.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 -4.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 -4.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -3.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1432 -3.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -4.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9956 -3.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -2.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0500 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2697 -3.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4887 -2.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 -1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 -1.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 -1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5283 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1074 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0120 -1.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 -0.4941 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.0751 -1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8205 -0.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5705 -1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9582 -0.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2127 -0.7071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7356 -0.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 -0.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4445 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8210 -4.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2470 -5.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 -5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -5.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 -1.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 -2.5013 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
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 2 1 0 0 0 0
22 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 37
M SMT 1 CH2OH
M SVB 1 37 3.4107 -1.5103
S SKP 8
ID FL5FEAGL0009
KNApSAcK_ID C00005798
NAME Gomphrenol 3-glucoside
CAS_RN 121068-97-1
FORMULA C22H20O12
EXACTMASS 476.095476104
AVERAGEMASS 476.387
SMILES c(c1)(ccc(C(O5)=C(C(=O)c(c45)c(O)c(c3c4)OCO3)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1)O
M END
