Mol:FL5FADNSS004
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 |
− | -2.5369 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5369 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5369 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5369 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9806 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9806 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4243 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4243 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4243 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4243 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9806 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9806 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8680 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8680 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3117 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3117 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.3117 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.3117 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8680 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8680 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8680 -1.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8680 -1.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2444 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2444 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8114 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8114 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3784 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3784 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3784 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3784 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8114 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8114 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2444 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2444 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9800 -1.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9800 -1.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.0731 0.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.0731 0.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0348 -1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0348 -1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8953 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8953 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4474 -1.7587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4474 -1.7587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8484 -1.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8484 -1.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0630 -2.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0630 -2.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2444 1.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2444 1.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0264 1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0264 1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4445 1.2986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4445 1.2986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2376 1.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2376 1.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6743 0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6743 0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1044 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1044 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.5543 2.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5543 2.5817 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 |
− | 18 3 1 0 0 0 0 | + | 18 3 1 0 0 0 0 |
− | 1 19 1 0 0 0 0 | + | 1 19 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 |
− | 8 20 1 0 0 0 0 | + | 8 20 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 |
− | 15 25 1 0 0 0 0 | + | 15 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 1.1044 1.6886 | + | M SVB 1 32 1.1044 1.6886 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FADNSS004 | + | ID FL5FADNSS004 |
− | KNApSAcK_ID C00004971 | + | KNApSAcK_ID C00004971 |
− | NAME Isorhamnetin 3,4'-di-O-sulfate | + | NAME Isorhamnetin 3,4'-di-O-sulfate |
− | CAS_RN 110209-95-5 | + | CAS_RN 110209-95-5 |
− | FORMULA C16H12O13S2 | + | FORMULA C16H12O13S2 |
− | EXACTMASS 475.97193185000003 | + | EXACTMASS 475.97193185000003 |
− | AVERAGEMASS 476.39068000000003 | + | AVERAGEMASS 476.39068000000003 |
− | SMILES COc(c1)c(ccc1C(O2)=C(OS(O)(=O)=O)C(=O)c(c(O)3)c(cc(O)c3)2)OS(O)(=O)=O | + | SMILES COc(c1)c(ccc1C(O2)=C(OS(O)(=O)=O)C(=O)c(c(O)3)c(cc(O)c3)2)OS(O)(=O)=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/ 31 33 0 0 0 0 0 0 0 0999 V2000 -2.5369 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -1.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 0.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -1.7587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -1.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -2.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 1.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 1.2986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 1.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 2.5817 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 18 3 1 0 0 0 0 1 19 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 8 20 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 15 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 1.1044 1.6886 S SKP 8 ID FL5FADNSS004 KNApSAcK_ID C00004971 NAME Isorhamnetin 3,4'-di-O-sulfate CAS_RN 110209-95-5 FORMULA C16H12O13S2 EXACTMASS 475.97193185000003 AVERAGEMASS 476.39068000000003 SMILES COc(c1)c(ccc1C(O2)=C(OS(O)(=O)=O)C(=O)c(c(O)3)c(cc(O)c3)2)OS(O)(=O)=O M END