Mol:FL5FADGL0033
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 37 40 0 0 0 0 0 0 0 0999 V2000 | + | 37 40 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.8028 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8028 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.8028 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.8028 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2465 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2465 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6902 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6902 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.6902 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6902 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2465 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2465 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1339 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1339 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5776 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5776 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5776 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5776 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1339 0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1339 0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.1339 -1.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1339 -1.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1228 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1228 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6898 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6898 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2568 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2568 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.2568 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2568 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6898 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6898 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1228 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1228 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.2465 -1.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2465 -1.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.1228 1.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1228 1.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2978 0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2978 0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0143 -1.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0143 -1.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1177 -0.3422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | 1.1177 -0.3422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | 1.5601 -0.9262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.5601 -0.9262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.1972 -0.6785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.1972 -0.6785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.8119 -0.6718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.8119 -0.6718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | 2.3652 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.3652 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | 1.8078 -0.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8078 -0.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8704 -0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8704 -0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.5622 -1.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5622 -1.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8704 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8704 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.4607 -1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4607 -1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.3365 -2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3365 -2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.8031 -0.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.8031 -0.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1221 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1221 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.0665 0.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0665 0.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.9732 2.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9732 2.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.4146 2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4146 2.9099 0.0000 C 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 |
| − | 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 8 1 0 0 0 0 | + | 21 8 1 0 0 0 0 |
| − | 4 3 1 0 0 0 0 | + | 4 3 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 |
| − | 23 28 1 0 0 0 0 | + | 23 28 1 0 0 0 0 |
| − | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 28 30 1 0 0 0 0 | + | 28 30 1 0 0 0 0 |
| − | 30 31 2 0 0 0 0 | + | 30 31 2 0 0 0 0 |
| − | 30 32 1 0 0 0 0 | + | 30 32 1 0 0 0 0 |
| − | 25 33 1 0 0 0 0 | + | 25 33 1 0 0 0 0 |
| − | 26 34 1 0 0 0 0 | + | 26 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | 16 36 1 0 0 0 0 | + | 16 36 1 0 0 0 0 |
| − | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 34 35 | + | M SAL 2 2 34 35 |
| − | M SBL 2 1 37 | + | M SBL 2 1 37 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 37 3.1737 -0.5361 | + | M SVB 2 37 3.1737 -0.5361 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 36 37 | + | M SAL 1 2 36 37 |
| − | M SBL 1 1 39 | + | M SBL 1 1 39 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 39 0.9732 2.0126 | + | M SVB 1 39 0.9732 2.0126 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL5FADGL0033 | + | ID FL5FADGL0033 |
| − | KNApSAcK_ID C00006004 | + | KNApSAcK_ID C00006004 |
| − | NAME Isorhamnetin 3-(2''-acetylglucoside) | + | NAME Isorhamnetin 3-(2''-acetylglucoside) |
| − | CAS_RN 119628-57-8 | + | CAS_RN 119628-57-8 |
| − | FORMULA C24H24O13 | + | FORMULA C24H24O13 |
| − | EXACTMASS 520.121690854 | + | EXACTMASS 520.121690854 |
| − | AVERAGEMASS 520.43956 | + | AVERAGEMASS 520.43956 |
| − | SMILES C(C)(=O)O[C@H]([C@H](O)4)[C@H](OC(CO)[C@H]4O)OC(C2=O)=C(Oc(c3)c2c(O)cc3O)c(c1)cc(OC)c(c1)O | + | SMILES C(C)(=O)O[C@H]([C@H](O)4)[C@H](OC(CO)[C@H]4O)OC(C2=O)=C(Oc(c3)c2c(O)cc3O)c(c1)cc(OC)c(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/
37 40 0 0 0 0 0 0 0 0999 V2000
-2.8028 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5776 -0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5776 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1339 -1.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 1.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1228 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 -1.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 1.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 -1.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1177 -0.3422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5601 -0.9262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1972 -0.6785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8119 -0.6718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3652 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.8078 -0.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 -1.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4607 -1.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -0.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0665 0.0998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 2.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 2.9099 0.0000 C 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
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 8 1 0 0 0 0
4 3 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
23 28 1 0 0 0 0
24 29 1 0 0 0 0
21 22 1 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
25 33 1 0 0 0 0
26 34 1 0 0 0 0
34 35 1 0 0 0 0
16 36 1 0 0 0 0
36 37 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 CH2OH
M SVB 2 37 3.1737 -0.5361
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 36 37
M SBL 1 1 39
M SMT 1 OCH3
M SVB 1 39 0.9732 2.0126
S SKP 8
ID FL5FADGL0033
KNApSAcK_ID C00006004
NAME Isorhamnetin 3-(2''-acetylglucoside)
CAS_RN 119628-57-8
FORMULA C24H24O13
EXACTMASS 520.121690854
AVERAGEMASS 520.43956
SMILES C(C)(=O)O[C@H]([C@H](O)4)[C@H](OC(CO)[C@H]4O)OC(C2=O)=C(Oc(c3)c2c(O)cc3O)c(c1)cc(OC)c(c1)O
M END
