Mol:FL63AGNS0012
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
− | -0.5243 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5243 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5243 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5243 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0143 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0143 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5528 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5528 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5528 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5528 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0143 0.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0143 0.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0913 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0913 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6298 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6298 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6298 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6298 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0913 0.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0913 0.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0625 0.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0625 0.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1094 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1094 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6541 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6541 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1988 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1988 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1988 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1988 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6541 1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6541 1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1094 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1094 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0143 -0.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0143 -0.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6541 2.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6541 2.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0518 -0.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0518 -0.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7430 1.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7430 1.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7430 0.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7430 0.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5515 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5515 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1783 -2.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1783 -2.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2466 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2466 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5336 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5336 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1076 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1076 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3947 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3947 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1076 -1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1076 -1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5336 -1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5336 -1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3943 -0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3943 -0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9680 -1.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9680 -1.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.3943 -2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.3943 -2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6007 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6007 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1390 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1390 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6007 0.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6007 0.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1390 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1390 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6737 1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6737 1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2083 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2083 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.2083 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.2083 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6737 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6737 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.6737 2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.6737 2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7430 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7430 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7430 0.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7430 0.6318 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 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
− | 6 1 1 0 0 0 0 | + | 6 1 1 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 1 0 0 0 0 | + | 8 9 1 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 |
− | 1 11 1 0 0 0 0 | + | 1 11 1 0 0 0 0 |
− | 9 12 1 6 0 0 0 | + | 9 12 1 6 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 |
− | 16 19 1 0 0 0 0 | + | 16 19 1 0 0 0 0 |
− | 8 20 1 6 0 0 0 | + | 8 20 1 6 0 0 0 |
− | 15 21 1 0 0 0 0 | + | 15 21 1 0 0 0 0 |
− | 14 22 1 0 0 0 0 | + | 14 22 1 0 0 0 0 |
− | 18 23 1 0 0 0 0 | + | 18 23 1 0 0 0 0 |
− | 23 24 2 0 0 0 0 | + | 23 24 2 0 0 0 0 |
− | 23 25 1 0 0 0 0 | + | 23 25 1 0 0 0 0 |
− | 25 26 2 0 0 0 0 | + | 25 26 2 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
− | 28 29 1 0 0 0 0 | + | 28 29 1 0 0 0 0 |
− | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
− | 30 25 1 0 0 0 0 | + | 30 25 1 0 0 0 0 |
− | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
− | 28 32 1 0 0 0 0 | + | 28 32 1 0 0 0 0 |
− | 29 33 1 0 0 0 0 | + | 29 33 1 0 0 0 0 |
− | 11 34 1 0 0 0 0 | + | 11 34 1 0 0 0 0 |
− | 34 35 1 0 0 0 0 | + | 34 35 1 0 0 0 0 |
− | 34 36 2 0 0 0 0 | + | 34 36 2 0 0 0 0 |
− | 35 37 2 0 0 0 0 | + | 35 37 2 0 0 0 0 |
− | 37 38 1 0 0 0 0 | + | 37 38 1 0 0 0 0 |
− | 38 39 2 0 0 0 0 | + | 38 39 2 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 40 41 2 0 0 0 0 | + | 40 41 2 0 0 0 0 |
− | 41 35 1 0 0 0 0 | + | 41 35 1 0 0 0 0 |
− | 38 42 1 0 0 0 0 | + | 38 42 1 0 0 0 0 |
− | 39 43 1 0 0 0 0 | + | 39 43 1 0 0 0 0 |
− | 40 44 1 0 0 0 0 | + | 40 44 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL63AGNS0012 | + | ID FL63AGNS0012 |
− | KNApSAcK_ID C00008890 | + | KNApSAcK_ID C00008890 |
− | NAME Epigallocatechin 5,7,-di-O-gallate | + | NAME Epigallocatechin 5,7,-di-O-gallate |
− | CAS_RN 96658-19-4 | + | CAS_RN 96658-19-4 |
− | FORMULA C29H22O15 | + | FORMULA C29H22O15 |
− | EXACTMASS 610.095870034 | + | EXACTMASS 610.095870034 |
− | AVERAGEMASS 610.4759799999999 | + | AVERAGEMASS 610.4759799999999 |
− | SMILES O=C(Oc(c2)cc(OC(=O)c(c5)cc(c(c(O)5)O)O)c(C4)c(OC(C(O)4)c(c3)cc(c(c(O)3)O)O)2)c(c1)cc(c(c1O)O)O | + | SMILES O=C(Oc(c2)cc(OC(=O)c(c5)cc(c(c(O)5)O)O)c(C4)c(OC(C(O)4)c(c3)cc(c(c(O)3)O)O)2)c(c1)cc(c(c1O)O)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -0.5243 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 0.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 0.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 -0.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 2.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 -0.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 1.8498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 0.5924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -2.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 -1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -1.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -1.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 0.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 1.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 0.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 0.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 2.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 1.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 0.6318 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 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 9 12 1 6 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 16 19 1 0 0 0 0 8 20 1 6 0 0 0 15 21 1 0 0 0 0 14 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 11 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 35 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 S SKP 8 ID FL63AGNS0012 KNApSAcK_ID C00008890 NAME Epigallocatechin 5,7,-di-O-gallate CAS_RN 96658-19-4 FORMULA C29H22O15 EXACTMASS 610.095870034 AVERAGEMASS 610.4759799999999 SMILES O=C(Oc(c2)cc(OC(=O)c(c5)cc(c(c(O)5)O)O)c(C4)c(OC(C(O)4)c(c3)cc(c(c(O)3)O)O)2)c(c1)cc(c(c1O)O)O M END