Mol:FLIAFAGS0001
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 33 36 0 0 0 0 0 0 0 0999 V2000 | + | 33 36 0 0 0 0 0 0 0 0999 V2000 |
| − | -1.1252 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.1252 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5689 0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5689 0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0126 0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0126 0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5435 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5435 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.5435 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5435 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1202 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1202 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6970 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6970 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.6970 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6970 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1202 0.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1202 0.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.5687 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5687 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0126 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0126 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.1202 -1.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1202 -1.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2733 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2733 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2733 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2733 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8246 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8246 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3760 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3760 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.3760 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3760 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8246 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8246 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.2291 0.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.2291 0.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| − | -2.8829 0.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.8829 0.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.3843 0.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -2.3843 0.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -1.8646 0.3782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -1.8646 0.3782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| − | -2.2528 0.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2528 0.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7621 0.5559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -2.7621 0.5559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
| − | -3.9273 0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9273 0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4226 0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4226 0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0986 -0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0986 -0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.9273 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9273 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.0231 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.0231 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.2654 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2654 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.7019 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.7019 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.7003 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7003 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.8697 1.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.8697 1.8876 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 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 |
| − | 3 30 1 0 0 0 0 | + | 3 30 1 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 24 32 1 0 0 0 0 | + | 24 32 1 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 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 32 33 | + | M SAL 2 2 32 33 |
| − | M SBL 2 1 35 | + | M SBL 2 1 35 |
| − | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
| − | M SVB 2 35 -2.5044 0.8951 | + | M SVB 2 35 -2.5044 0.8951 |
| − | M STY 1 1 SUP | + | M STY 1 1 SUP |
| − | M SLB 1 1 1 | + | M SLB 1 1 1 |
| − | M SAL 1 2 30 31 | + | M SAL 1 2 30 31 |
| − | M SBL 1 1 33 | + | M SBL 1 1 33 |
| − | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
| − | M SVB 1 33 0.2654 1.4239 | + | M SVB 1 33 0.2654 1.4239 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FLIAFAGS0001 | + | ID FLIAFAGS0001 |
| − | KNApSAcK_ID C00010172 | + | KNApSAcK_ID C00010172 |
| − | NAME Isotectorigenin 7-O-glucoside | + | NAME Isotectorigenin 7-O-glucoside |
| − | CAS_RN 13431-07-7 | + | CAS_RN 13431-07-7 |
| − | FORMULA C22H22O11 | + | FORMULA C22H22O11 |
| − | EXACTMASS 462.116211546 | + | EXACTMASS 462.116211546 |
| − | AVERAGEMASS 462.40348000000006 | + | AVERAGEMASS 462.40348000000006 |
| − | SMILES c(c1C(C2=O)=COc(c(OC)3)c2c(O)cc3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)cc(cc1)O | + | SMILES c(c1C(C2=O)=COc(c(OC)3)c2c(O)cc3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)cc(cc1)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/
33 36 0 0 0 0 0 0 0 0999 V2000
-1.1252 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 0.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5687 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 -1.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2733 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8246 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3760 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8246 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 0.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8829 0.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3843 0.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8646 0.3782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2528 0.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 0.5559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9273 0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 -0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0231 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2654 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 1.8876 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 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
3 30 1 0 0 0 0
30 31 1 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 -2.5044 0.8951
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 0.2654 1.4239
S SKP 8
ID FLIAFAGS0001
KNApSAcK_ID C00010172
NAME Isotectorigenin 7-O-glucoside
CAS_RN 13431-07-7
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES c(c1C(C2=O)=COc(c(OC)3)c2c(O)cc3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)cc(cc1)O
M END
