Mol:FL7AACGL0105
From Metabolomics.JP
(Difference between revisions)
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− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
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− | 48 51 1 0 0 0 0 | + | 48 51 1 0 0 0 0 |
− | 47 52 1 0 0 0 0 | + | 47 52 1 0 0 0 0 |
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− | 43 24 1 0 0 0 0 | + | 43 24 1 0 0 0 0 |
− | 31 53 1 0 0 0 0 | + | 31 53 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL7AACGL0105 | + | ID FL7AACGL0105 |
− | KNApSAcK_ID C00014761 | + | KNApSAcK_ID C00014761 |
− | NAME Cyanidin 3-(2,3-di-galloylglucoside) | + | NAME Cyanidin 3-(2,3-di-galloylglucoside) |
− | CAS_RN 259254-15-4 | + | CAS_RN 259254-15-4 |
− | FORMULA C35H29O19 | + | FORMULA C35H29O19 |
− | EXACTMASS 753.130303746 | + | EXACTMASS 753.130303746 |
− | AVERAGEMASS 753.5933600000001 | + | AVERAGEMASS 753.5933600000001 |
− | SMILES c(c(O)6)c(c(c(O)c6)5)[o+1]c(c(c5)OC(C2OC(=O)c(c4)cc(c(O)c(O)4)O)OC(CO)C(C2OC(c(c3)cc(c(O)c3O)O)=O)O)c(c1)ccc(c(O)1)O | + | SMILES c(c(O)6)c(c(c(O)c6)5)[o+1]c(c(c5)OC(C2OC(=O)c(c4)cc(c(O)c(O)4)O)OC(CO)C(C2OC(c(c3)cc(c(O)c3O)O)=O)O)c(c1)ccc(c(O)1)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/ 54 59 0 0 0 0 0 0 0 0999 V2000 -3.4273 2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 1.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 3.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 1.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 2.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 2.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 3.3326 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.2071 3.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 3.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 4.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 4.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 4.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 4.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 1.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 3.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 1.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 2.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3724 0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 0.1153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -0.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -0.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 -1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -1.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -0.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 0.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 -0.9712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 -2.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 -1.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 -0.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 -2.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -3.1782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 -3.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -3.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -3.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -3.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -4.5764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -4.6059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 -1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 -1.7652 0.0000 O 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 8 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 13 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 25 18 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 1 0 0 0 0 33 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 44 1 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 47 52 1 0 0 0 0 45 53 1 0 0 0 0 53 54 2 0 0 0 0 43 24 1 0 0 0 0 31 53 1 0 0 0 0 S SKP 8 ID FL7AACGL0105 KNApSAcK_ID C00014761 NAME Cyanidin 3-(2,3-di-galloylglucoside) CAS_RN 259254-15-4 FORMULA C35H29O19 EXACTMASS 753.130303746 AVERAGEMASS 753.5933600000001 SMILES c(c(O)6)c(c(c(O)c6)5)[o+1]c(c(c5)OC(C2OC(=O)c(c4)cc(c(O)c(O)4)O)OC(CO)C(C2OC(c(c3)cc(c(O)c3O)O)=O)O)c(c1)ccc(c(O)1)O M END