Mol:FLIAECGS0003
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 35 38 0 0 0 0 0 0 0 0999 V2000 | + | 35 38 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.6380 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6380 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0817 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0817 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5254 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5254 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0307 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0307 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.0307 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0307 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6074 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6074 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1842 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1842 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1842 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1842 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6074 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6074 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.0815 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0815 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5254 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5254 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.6074 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6074 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7605 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7605 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.7605 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7605 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3119 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3119 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8632 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8632 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8632 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8632 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.3119 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3119 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7419 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.7419 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -3.3957 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.3957 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.8971 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8971 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3774 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3774 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.7656 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7656 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2749 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.2749 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -4.1289 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1289 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7225 -0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7225 -0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.6114 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6114 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4146 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4146 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5359 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5359 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4743 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4743 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.4296 1.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4296 1.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7960 -0.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7960 -0.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.7960 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7960 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.4146 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4146 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1290 -0.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1290 -0.5675 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 |
| − | 16 28 1 0 0 0 0 | + | 16 28 1 0 0 0 0 |
| − | 11 29 1 0 0 0 0 | + | 11 29 1 0 0 0 0 |
| − | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 10 32 1 0 0 0 0 | + | 10 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 17 34 1 0 0 0 0 | + | 17 34 1 0 0 0 0 |
| − | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
| − | M STY 1 3 SUP | + | M STY 1 3 SUP |
| − | M SLB 1 3 3 | + | M SLB 1 3 3 |
| − | M SAL 3 2 30 31 | + | M SAL 3 2 30 31 |
| − | M SBL 3 1 33 | + | M SBL 3 1 33 |
| − | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
| − | M SVB 3 33 -3.4743 1.4283 | + | M SVB 3 33 -3.4743 1.4283 |
| − | 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 OCH3 | + | M SMT 2 OCH3 |
| − | M SVB 2 37 3.4146 -0.155 | + | M SVB 2 37 3.4146 -0.155 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 32 33 | + | M SAL 1 2 32 33 |
| − | M SBL 1 1 35 | + | M SBL 1 1 35 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 35 -1.796 -0.0247 | + | M SVB 1 35 -1.796 -0.0247 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAECGS0003 | + | ID FLIAECGS0003 |
| − | KNApSAcK_ID C00010132 | + | KNApSAcK_ID C00010132 |
| − | NAME Iristectorigenin B 7-O-glucoside;Iristectorin B | + | NAME Iristectorigenin B 7-O-glucoside;Iristectorin B |
| − | CAS_RN 94396-09-5 | + | CAS_RN 94396-09-5 |
| − | FORMULA C23H24O12 | + | FORMULA C23H24O12 |
| − | EXACTMASS 492.126776232 | + | EXACTMASS 492.126776232 |
| − | AVERAGEMASS 492.42946 | + | AVERAGEMASS 492.42946 |
| − | SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(C1=O)c(c3)OC=C(c(c2)cc(c(c2)O)OC)1)O | + | SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(C1=O)c(c3)OC=C(c(c2)cc(c(c2)O)OC)1)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/
35 38 0 0 0 0 0 0 0 0999 V2000
-1.6380 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0307 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7419 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3957 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8971 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3774 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7656 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2749 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.1289 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 -0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 -1.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 -1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4296 1.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -0.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7960 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 -0.5675 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
16 28 1 0 0 0 0
11 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
10 32 1 0 0 0 0
32 33 1 0 0 0 0
17 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 30 31
M SBL 3 1 33
M SMT 3 CH2OH
M SVB 3 33 -3.4743 1.4283
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 3.4146 -0.155
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -1.796 -0.0247
S SKP 8
ID FLIAECGS0003
KNApSAcK_ID C00010132
NAME Iristectorigenin B 7-O-glucoside;Iristectorin B
CAS_RN 94396-09-5
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(C1=O)c(c3)OC=C(c(c2)cc(c(c2)O)OC)1)O
M END
