Mol:FL5FACNSS009
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 37 39 0 0 0 0 0 0 0 0999 V2000 | + | 37 39 0 0 0 0 0 0 0 0999 V2000 |
− | -1.9078 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9078 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9078 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9078 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3515 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3515 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7952 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7952 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.7952 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.7952 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3515 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3515 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2389 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2389 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3174 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3174 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.3174 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.3174 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2389 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2389 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2389 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2389 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8735 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8735 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4405 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0074 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0074 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0074 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0074 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4405 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8735 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8735 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3515 -2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3515 -2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9384 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9384 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.4639 -0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.4639 -0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5678 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5678 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7847 -0.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7847 -0.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1040 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1040 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1040 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1040 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1040 -0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1040 -0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7847 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7847 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1453 0.6575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1453 0.6575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1453 1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1453 1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1453 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1453 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4405 1.9698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 1.9698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4405 2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0411 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0411 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8482 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8482 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4405 1.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4405 1.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9384 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9384 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.4741 -2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.4741 -2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4089 -2.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4089 -2.5106 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 |
− | 3 18 1 0 0 0 0 | + | 3 18 1 0 0 0 0 |
− | 8 19 1 0 0 0 0 | + | 8 19 1 0 0 0 0 |
− | 1 20 1 0 0 0 0 | + | 1 20 1 0 0 0 0 |
− | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
− | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
− | 23 25 2 0 0 0 0 | + | 23 25 2 0 0 0 0 |
− | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
− | 20 23 1 0 0 0 0 | + | 20 23 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 |
− | 21 27 1 0 0 0 0 | + | 21 27 1 0 0 0 0 |
− | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
− | 30 32 2 0 0 0 0 | + | 30 32 2 0 0 0 0 |
− | 30 33 2 0 0 0 0 | + | 30 33 2 0 0 0 0 |
− | 34 30 1 0 0 0 0 | + | 34 30 1 0 0 0 0 |
− | 16 34 1 0 0 0 0 | + | 16 34 1 0 0 0 0 |
− | 19 35 1 0 0 0 0 | + | 19 35 1 0 0 0 0 |
− | 35 36 2 0 0 0 0 | + | 35 36 2 0 0 0 0 |
− | 35 37 1 0 0 0 0 | + | 35 37 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FACNSS009 | + | ID FL5FACNSS009 |
− | KNApSAcK_ID C00004964 | + | KNApSAcK_ID C00004964 |
− | NAME Quercetin 3-acetate 7,3',4'-tri-O-sulfate | + | NAME Quercetin 3-acetate 7,3',4'-tri-O-sulfate |
− | CAS_RN 60534-79-4 | + | CAS_RN 60534-79-4 |
− | FORMULA C17H12O17S3 | + | FORMULA C17H12O17S3 |
− | EXACTMASS 583.923661028 | + | EXACTMASS 583.923661028 |
− | AVERAGEMASS 584.46498 | + | AVERAGEMASS 584.46498 |
− | SMILES CC(=O)OC(C(=O)2)=C(Oc(c3)c(c(O)cc3OS(O)(=O)=O)2)c(c1)cc(OS(O)(=O)=O)c(c1)OS(O)(=O)=O | + | SMILES CC(=O)OC(C(=O)2)=C(Oc(c3)c(c(O)cc3OS(O)(=O)=O)2)c(c1)cc(OS(O)(=O)=O)c(c1)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/ 37 39 0 0 0 0 0 0 0 0999 V2000 -1.9078 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 -2.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -2.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 -1.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 -0.2855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -0.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.2500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.7937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 0.6575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 1.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 1.9698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 1.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 1.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 -2.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 -2.5106 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 3 18 1 0 0 0 0 8 19 1 0 0 0 0 1 20 1 0 0 0 0 15 21 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 22 23 1 0 0 0 0 20 23 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 21 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 2 0 0 0 0 34 30 1 0 0 0 0 16 34 1 0 0 0 0 19 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 S SKP 8 ID FL5FACNSS009 KNApSAcK_ID C00004964 NAME Quercetin 3-acetate 7,3',4'-tri-O-sulfate CAS_RN 60534-79-4 FORMULA C17H12O17S3 EXACTMASS 583.923661028 AVERAGEMASS 584.46498 SMILES CC(=O)OC(C(=O)2)=C(Oc(c3)c(c(O)cc3OS(O)(=O)=O)2)c(c1)cc(OS(O)(=O)=O)c(c1)OS(O)(=O)=O M END