Mol:FLIACAGS0003
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 32 35 0 0 0 0 0 0 0 0999 V2000 | + | 32 35 0 0 0 0 0 0 0 0999 V2000 |
− | -3.6236 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6236 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0673 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0673 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5112 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5112 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5112 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5112 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9344 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9344 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3577 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3577 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3577 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3577 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9344 1.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9344 1.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.6234 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.6234 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0673 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0673 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9344 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9344 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7814 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7814 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7814 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7814 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2300 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2300 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3213 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3213 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3213 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3213 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2300 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2300 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.6906 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.6906 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0673 -0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0673 -0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0537 -0.6173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.0537 -0.6173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.7529 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.7529 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.3314 -0.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3314 -0.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9134 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 2.9134 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 3.2143 -0.6173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 3.2143 -0.6173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 2.6357 -0.7825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 2.6357 -0.7825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.4951 -0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4951 -0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6773 -0.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6773 -0.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2143 0.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2143 0.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.9808 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.9808 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.4807 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.4807 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1130 -1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1130 -1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1130 -2.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1130 -2.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
− | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
− | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
− | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
− | 5 6 1 0 0 0 0 | + | 5 6 1 0 0 0 0 |
− | 6 7 2 0 0 0 0 | + | 6 7 2 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 3 1 0 0 0 0 | + | 8 3 1 0 0 0 0 |
− | 1 9 1 0 0 0 0 | + | 1 9 1 0 0 0 0 |
− | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
− | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
− | 5 11 2 0 0 0 0 | + | 5 11 2 0 0 0 0 |
− | 6 12 1 0 0 0 0 | + | 6 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 |
− | 18 15 1 0 0 0 0 | + | 18 15 1 0 0 0 0 |
− | 10 19 1 0 0 0 0 | + | 10 19 1 0 0 0 0 |
− | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 20 26 1 0 0 0 0 | + | 20 26 1 0 0 0 0 |
− | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
− | 24 28 1 0 0 0 0 | + | 24 28 1 0 0 0 0 |
− | 21 18 1 0 0 0 0 | + | 21 18 1 0 0 0 0 |
− | 1 29 1 0 0 0 0 | + | 1 29 1 0 0 0 0 |
− | 29 30 1 0 0 0 0 | + | 29 30 1 0 0 0 0 |
− | 23 31 1 0 0 0 0 | + | 23 31 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 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 31 32 | + | M SAL 2 2 31 32 |
− | M SBL 2 1 34 | + | M SBL 2 1 34 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 34 3.2663 -1.1116 | + | M SVB 2 34 3.2663 -1.1116 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 29 30 | + | M SAL 1 2 29 30 |
− | M SBL 1 1 32 | + | M SBL 1 1 32 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 32 -3.9808 1.5241 | + | M SVB 1 32 -3.9808 1.5241 |
− | S SKP 8 | + | S SKP 8 |
− | ID FLIACAGS0003 | + | ID FLIACAGS0003 |
− | KNApSAcK_ID C00010168 | + | KNApSAcK_ID C00010168 |
− | NAME Prunetin 4'-O-galactoside | + | NAME Prunetin 4'-O-galactoside |
− | CAS_RN 117007-27-9 | + | CAS_RN 117007-27-9 |
− | FORMULA C22H22O10 | + | FORMULA C22H22O10 |
− | EXACTMASS 446.121296924 | + | EXACTMASS 446.121296924 |
− | AVERAGEMASS 446.40408 | + | AVERAGEMASS 446.40408 |
− | SMILES c(c43)(c(cc(c4)OC)O)C(C(=CO3)c(c2)ccc(c2)O[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O)=O | + | SMILES c(c43)(c(cc(c4)OC)O)C(C(=CO3)c(c2)ccc(c2)O[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O)=O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -3.6236 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 1.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 0.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 1.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 0.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 -0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 -0.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 -0.6173 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7529 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3314 -0.9729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -1.1383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2143 -0.6173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6357 -0.7825 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4951 -0.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 -0.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 0.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -1.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -2.2556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 6 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 18 15 1 0 0 0 0 10 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 21 18 1 0 0 0 0 1 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 CH2OH M SVB 2 34 3.2663 -1.1116 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 -3.9808 1.5241 S SKP 8 ID FLIACAGS0003 KNApSAcK_ID C00010168 NAME Prunetin 4'-O-galactoside CAS_RN 117007-27-9 FORMULA C22H22O10 EXACTMASS 446.121296924 AVERAGEMASS 446.40408 SMILES c(c43)(c(cc(c4)OC)O)C(C(=CO3)c(c2)ccc(c2)O[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O)=O M END