Mol:FL5FADNSS003
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 31 33 0 0 0 0 0 0 0 0999 V2000 | + | 31 33 0 0 0 0 0 0 0 0999 V2000 |
− | -1.3200 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3200 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3200 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3200 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7637 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7637 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2074 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2074 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2074 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2074 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7637 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7637 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3489 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3489 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9052 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9052 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9052 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9052 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3489 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3489 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3489 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3489 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4613 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4613 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0283 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0283 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5953 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5953 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5953 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5953 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0283 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0283 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4613 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4613 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4613 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4613 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7631 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7631 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0731 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0731 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8563 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8563 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4956 0.1051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4956 0.1051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4956 0.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4956 0.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4956 -0.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4956 -0.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2517 -1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2517 -1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2485 -2.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2485 -2.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7282 -1.6743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7282 -1.6743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0089 -1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0089 -1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4163 -2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4163 -2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3213 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3213 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7712 2.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7712 2.5883 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 1 2 0 0 0 0 | + | 6 1 2 0 0 0 0 |
− | 4 7 1 0 0 0 0 | + | 4 7 1 0 0 0 0 |
− | 7 8 1 0 0 0 0 | + | 7 8 1 0 0 0 0 |
− | 8 9 2 0 0 0 0 | + | 8 9 2 0 0 0 0 |
− | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
− | 10 5 1 0 0 0 0 | + | 10 5 1 0 0 0 0 |
− | 7 11 2 0 0 0 0 | + | 7 11 2 0 0 0 0 |
− | 9 12 1 0 0 0 0 | + | 9 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 |
− | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
− | 19 3 1 0 0 0 0 | + | 19 3 1 0 0 0 0 |
− | 22 23 2 0 0 0 0 | + | 22 23 2 0 0 0 0 |
− | 22 24 2 0 0 0 0 | + | 22 24 2 0 0 0 0 |
− | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
− | 20 22 1 0 0 0 0 | + | 20 22 1 0 0 0 0 |
− | 1 21 1 0 0 0 0 | + | 1 21 1 0 0 0 0 |
− | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
− | 27 29 2 0 0 0 0 | + | 27 29 2 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 25 27 1 0 0 0 0 | + | 25 27 1 0 0 0 0 |
− | 8 25 1 0 0 0 0 | + | 8 25 1 0 0 0 0 |
− | 16 30 1 0 0 0 0 | + | 16 30 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 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 32 | + | M SBL 1 1 32 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 32 2.3213 1.6952 | + | M SVB 1 32 2.3213 1.6952 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FADNSS003 | + | ID FL5FADNSS003 |
− | KNApSAcK_ID C00004970 | + | KNApSAcK_ID C00004970 |
− | NAME Isorhamnetin 3,7-di-O-sulfate | + | NAME Isorhamnetin 3,7-di-O-sulfate |
− | CAS_RN 79174-97-3 | + | CAS_RN 79174-97-3 |
− | FORMULA C16H12O13S2 | + | FORMULA C16H12O13S2 |
− | EXACTMASS 475.97193185000003 | + | EXACTMASS 475.97193185000003 |
− | AVERAGEMASS 476.39068000000003 | + | AVERAGEMASS 476.39068000000003 |
− | SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1 | + | SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1 |
M END | M END | ||
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Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -1.3200 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 0.1051 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 0.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4956 -0.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -2.0459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 -1.6743 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -1.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -2.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 2.5883 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 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 15 18 1 0 0 0 0 19 3 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 1 21 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 8 25 1 0 0 0 0 16 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 2.3213 1.6952 S SKP 8 ID FL5FADNSS003 KNApSAcK_ID C00004970 NAME Isorhamnetin 3,7-di-O-sulfate CAS_RN 79174-97-3 FORMULA C16H12O13S2 EXACTMASS 475.97193185000003 AVERAGEMASS 476.39068000000003 SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1 M END