Mol:FLIAECGS0006
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 36 39 0 0 0 0 0 0 0 0999 V2000 | + | 36 39 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6380 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6380 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0817 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0817 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5254 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5254 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0307 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0307 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0307 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0307 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6074 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6074 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1842 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1842 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1842 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1842 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6074 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6074 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0815 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0815 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5254 -0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5254 -0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6074 -0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6074 -0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7605 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7605 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7605 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7605 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3119 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3119 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8632 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8632 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8632 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8632 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3119 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3119 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7419 0.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.7419 0.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.3957 0.3358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.3957 0.3358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.8971 0.5297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8971 0.5297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3774 0.5240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3774 0.5240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.7656 0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7656 0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2749 0.7017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.2749 0.7017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.1289 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1289 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7225 -0.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7225 -0.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6114 0.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6114 0.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5359 -0.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5359 -0.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4743 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4743 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4296 1.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4296 1.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7292 -1.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7292 -1.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.5952 -1.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5952 -1.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7960 0.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7960 0.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7960 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7960 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4146 -0.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4146 -0.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1290 -0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1290 -0.4173 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 |
| − | 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 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
| − | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
| − | 9 4 1 0 0 0 0 | + | 9 4 1 0 0 0 0 |
| − | 2 10 1 0 0 0 0 | + | 2 10 1 0 0 0 0 |
| − | 10 11 2 0 0 0 0 | + | 10 11 2 0 0 0 0 |
| − | 11 5 1 0 0 0 0 | + | 11 5 1 0 0 0 0 |
| − | 6 12 2 0 0 0 0 | + | 6 12 2 0 0 0 0 |
| − | 7 13 1 0 0 0 0 | + | 7 13 1 0 0 0 0 |
| − | 13 14 2 0 0 0 0 | + | 13 14 2 0 0 0 0 |
| − | 14 15 1 0 0 0 0 | + | 14 15 1 0 0 0 0 |
| − | 15 16 2 0 0 0 0 | + | 15 16 2 0 0 0 0 |
| − | 16 17 1 0 0 0 0 | + | 16 17 1 0 0 0 0 |
| − | 17 18 2 0 0 0 0 | + | 17 18 2 0 0 0 0 |
| − | 18 13 1 0 0 0 0 | + | 18 13 1 0 0 0 0 |
| − | 19 20 1 1 0 0 0 | + | 19 20 1 1 0 0 0 |
| − | 20 21 1 1 0 0 0 | + | 20 21 1 1 0 0 0 |
| − | 22 21 1 1 0 0 0 | + | 22 21 1 1 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 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 |
| − | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
| − | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
| − | 22 1 1 0 0 0 0 | + | 22 1 1 0 0 0 0 |
| − | 11 28 1 0 0 0 0 | + | 11 28 1 0 0 0 0 |
| − | 24 29 1 0 0 0 0 | + | 24 29 1 0 0 0 0 |
| − | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
| − | 16 31 1 0 0 0 0 | + | 16 31 1 0 0 0 0 |
| − | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
| − | 10 33 1 0 0 0 0 | + | 10 33 1 0 0 0 0 |
| − | 33 34 1 0 0 0 0 | + | 33 34 1 0 0 0 0 |
| − | 17 35 1 0 0 0 0 | + | 17 35 1 0 0 0 0 |
| − | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
| − | M STY 1 4 SUP | + | M STY 1 4 SUP |
| − | M SLB 1 4 4 | + | M SLB 1 4 4 |
| − | M SAL 4 2 29 30 | + | M SAL 4 2 29 30 |
| − | M SBL 4 1 32 | + | M SBL 4 1 32 |
| − | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
| − | M SVB 4 32 -3.4743 1.5785 | + | M SVB 4 32 -3.4743 1.5785 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 35 36 | + | M SAL 3 2 35 36 |
| − | M SBL 3 1 38 | + | M SBL 3 1 38 |
| − | M SMT 3 OCH3 | + | M SMT 3 OCH3 |
| − | M SVB 3 38 3.4146 -0.0048 | + | M SVB 3 38 3.4146 -0.0048 |
| − | M STY 1 2 SUP | + | M STY 1 2 SUP |
| − | M SLB 1 2 2 | + | M SLB 1 2 2 |
| − | M SAL 2 2 33 34 | + | M SAL 2 2 33 34 |
| − | M SBL 2 1 36 | + | M SBL 2 1 36 |
| − | M SMT 2 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 36 -1.796 0.1255 | + | M SVB 2 36 -1.796 0.1255 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 31 32 | + | M SAL 1 2 31 32 |
| − | M SBL 1 1 34 | + | M SBL 1 1 34 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 34 3.0573 -1.166 | + | M SVB 1 34 3.0573 -1.166 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAECGS0006 | + | ID FLIAECGS0006 |
| − | KNApSAcK_ID C00010149 | + | KNApSAcK_ID C00010149 |
| − | NAME Junipegenin B 7-O-glucoside | + | NAME Junipegenin B 7-O-glucoside |
| − | CAS_RN 86849-69-6 | + | CAS_RN 86849-69-6 |
| − | FORMULA C24H26O12 | + | FORMULA C24H26O12 |
| − | EXACTMASS 506.142426296 | + | EXACTMASS 506.142426296 |
| − | AVERAGEMASS 506.45604 | + | AVERAGEMASS 506.45604 |
| − | SMILES c(c1)c(c(OC)cc1C(C(=O)4)=COc(c42)cc(O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)c(c2O)OC)OC | + | SMILES c(c1)c(c(OC)cc1C(C(=O)4)=COc(c42)cc(O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)c(c2O)OC)OC |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-1.6380 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 0.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 1.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 -0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 0.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3957 0.3358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8971 0.5297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3774 0.5240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7656 0.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 0.7017 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1289 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 -0.0944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 0.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 -0.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4296 1.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -1.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -1.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 0.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 -0.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 -0.4173 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
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 1 1 0 0 0 0
11 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 1 0 0 0 0
16 31 1 0 0 0 0
31 32 1 0 0 0 0
10 33 1 0 0 0 0
33 34 1 0 0 0 0
17 35 1 0 0 0 0
35 36 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 29 30
M SBL 4 1 32
M SMT 4 CH2OH
M SVB 4 32 -3.4743 1.5785
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 35 36
M SBL 3 1 38
M SMT 3 OCH3
M SVB 3 38 3.4146 -0.0048
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 OCH3
M SVB 2 36 -1.796 0.1255
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 3.0573 -1.166
S SKP 8
ID FLIAECGS0006
KNApSAcK_ID C00010149
NAME Junipegenin B 7-O-glucoside
CAS_RN 86849-69-6
FORMULA C24H26O12
EXACTMASS 506.142426296
AVERAGEMASS 506.45604
SMILES c(c1)c(c(OC)cc1C(C(=O)4)=COc(c42)cc(O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)c(c2O)OC)OC
M END
