Mol:FL7AAAGL0040
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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− | S SKP 8 | + | S SKP 8 |
− | ID FL7AAAGL0040 | + | ID FL7AAAGL0040 |
− | KNApSAcK_ID C00006779 | + | KNApSAcK_ID C00006779 |
− | NAME Pelargonidin 3-(6''-malonylglucoside)-7-(6'''-caffeylglucoside) | + | NAME Pelargonidin 3-(6''-malonylglucoside)-7-(6'''-caffeylglucoside) |
− | CAS_RN 165070-67-7 | + | CAS_RN 165070-67-7 |
− | FORMULA C39H39O21 | + | FORMULA C39H39O21 |
− | EXACTMASS 843.19838331 | + | EXACTMASS 843.19838331 |
− | AVERAGEMASS 843.7143599999999 | + | AVERAGEMASS 843.7143599999999 |
− | SMILES C(C(=O)OCC(O2)C(O)C(C(C2Oc(c3)cc(c(c5)c3[o+1]c(c5OC(C6O)OC(COC(=O)CC(O)=O)C(O)C6O)c(c4)ccc(O)c4)O)O)O)=Cc(c1)ccc(O)c1O | + | SMILES C(C(=O)OCC(O2)C(O)C(C(C2Oc(c3)cc(c(c5)c3[o+1]c(c5OC(C6O)OC(COC(=O)CC(O)=O)C(O)C6O)c(c4)ccc(O)c4)O)O)O)=Cc(c1)ccc(O)c1O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 60 65 0 0 0 0 0 0 0 0999 V2000 -1.7265 -0.1876 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -0.8299 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -1.1511 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -0.8299 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -0.1876 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 0.1336 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 -1.1511 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 -0.8299 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 -0.1876 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 0.1336 0.0082 O 0 3 0 0 0 0 0 0 0 0 0 0 1.0548 0.1335 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -0.1939 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 0.1335 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 0.7882 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 1.1155 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 0.7882 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2826 0.1335 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 1.1154 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -1.7932 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.6116 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 1.3402 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 1.9701 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 2.4694 -0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 1.9701 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 2.5359 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 2.5359 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8014 3.0235 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 3.0235 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 2.5359 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 2.0484 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 2.0484 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 2.5359 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 3.5107 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1521 -0.1454 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 -0.5997 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -0.4070 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 -0.4018 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 -0.0543 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 -0.2360 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 -0.3676 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3444 -0.6258 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -0.8836 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 0.3009 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -1.4362 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 -1.9572 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 -1.7919 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 -1.9572 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 -1.4362 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 -1.6015 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -1.5859 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -1.1889 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -1.6868 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 -1.9572 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -2.6497 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -3.1576 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -3.5107 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 -3.1768 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 -2.6816 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -3.4595 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -3.4873 0.0082 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 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 26 1 0 0 0 0 29 32 1 0 0 0 0 28 33 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 39 43 1 0 0 0 0 17 37 1 0 0 0 0 43 21 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 1 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 44 1 0 0 0 0 44 50 1 0 0 0 0 49 51 1 0 0 0 0 48 52 1 0 0 0 0 47 53 1 0 0 0 0 45 20 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 55 60 2 0 0 0 0 S SKP 8 ID FL7AAAGL0040 KNApSAcK_ID C00006779 NAME Pelargonidin 3-(6''-malonylglucoside)-7-(6'''-caffeylglucoside) CAS_RN 165070-67-7 FORMULA C39H39O21 EXACTMASS 843.19838331 AVERAGEMASS 843.7143599999999 SMILES C(C(=O)OCC(O2)C(O)C(C(C2Oc(c3)cc(c(c5)c3[o+1]c(c5OC(C6O)OC(COC(=O)CC(O)=O)C(O)C6O)c(c4)ccc(O)c4)O)O)O)=Cc(c1)ccc(O)c1O M END