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