Mol:FL5FAAGL0095
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 67 73 0 0 0 0 0 0 0 0999 V2000 | + | 67 73 0 0 0 0 0 0 0 0999 V2000 |
− | -2.7577 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7577 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7577 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7577 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2014 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2014 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6451 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6451 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.6451 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.6451 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2014 1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2014 1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0888 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0888 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5325 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5325 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.5325 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.5325 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0888 1.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0888 1.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0888 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0888 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0236 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0236 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5905 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5905 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1575 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1575 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.1575 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1575 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5905 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5905 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.0236 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.0236 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.3138 1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.3138 1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7243 2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7243 2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.1384 0.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.1384 0.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2014 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2014 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8802 -1.9352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -0.8802 -1.9352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -0.2981 -1.7850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.2981 -1.7850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.3259 -1.1903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.3259 -1.1903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.0352 -0.6771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -0.0352 -0.6771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -0.6737 -0.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6737 -0.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6173 -1.5221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -0.6173 -1.5221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -0.8802 -2.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8802 -2.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2981 -2.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2981 -2.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.2075 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.2075 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3074 -1.8040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.3074 -1.8040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 0.6686 -1.8040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 0.6686 -1.8040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 1.1278 -2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.1278 -2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2847 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.2847 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 1.9236 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | 1.9236 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | 1.4644 -2.4270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | 1.4644 -2.4270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | 1.9229 -2.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9229 -2.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.1827 -3.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.1827 -3.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2202 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2202 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.8171 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8171 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.9342 -0.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.9342 -0.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7453 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7453 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9723 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9723 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4260 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4260 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6988 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6988 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2444 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2444 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5172 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5172 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2444 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2444 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6988 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6988 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0617 -0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0617 -0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.7212 2.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7212 2.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1533 1.9073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.1533 1.9073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -3.3335 2.5378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.3335 2.5378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.1533 3.1722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 | + | -3.1533 3.1722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 |
− | -3.7212 3.5002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 | + | -3.7212 3.5002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 |
− | -3.5411 2.8696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 | + | -3.5411 2.8696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 |
− | -3.7658 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.7658 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7989 3.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7989 3.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9159 2.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9159 2.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3576 -1.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3576 -1.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1794 -1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1794 -1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.2250 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.2250 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1252 -1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1252 -1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.2173 3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.2173 3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.9592 2.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.9592 2.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.0954 -3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.0954 -3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5120 -3.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5120 -3.2791 0.0000 O 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 |
− | 1 18 1 0 0 0 0 | + | 1 18 1 0 0 0 0 |
− | 15 19 1 0 0 0 0 | + | 15 19 1 0 0 0 0 |
− | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
− | 3 21 1 0 0 0 0 | + | 3 21 1 0 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 23 24 1 1 0 0 0 | + | 23 24 1 1 0 0 0 |
− | 25 24 1 1 0 0 0 | + | 25 24 1 1 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 22 1 0 0 0 0 | + | 27 22 1 0 0 0 0 |
− | 22 28 1 0 0 0 0 | + | 22 28 1 0 0 0 0 |
− | 23 29 1 0 0 0 0 | + | 23 29 1 0 0 0 0 |
− | 24 30 1 0 0 0 0 | + | 24 30 1 0 0 0 0 |
− | 25 20 1 0 0 0 0 | + | 25 20 1 0 0 0 0 |
− | 31 32 1 0 0 0 0 | + | 31 32 1 0 0 0 0 |
− | 32 33 1 1 0 0 0 | + | 32 33 1 1 0 0 0 |
− | 33 34 1 1 0 0 0 | + | 33 34 1 1 0 0 0 |
− | 35 34 1 1 0 0 0 | + | 35 34 1 1 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 31 1 0 0 0 0 | + | 36 31 1 0 0 0 0 |
− | 36 37 1 0 0 0 0 | + | 36 37 1 0 0 0 0 |
− | 35 38 1 0 0 0 0 | + | 35 38 1 0 0 0 0 |
− | 32 30 1 0 0 0 0 | + | 32 30 1 0 0 0 0 |
− | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
− | 40 31 1 0 0 0 0 | + | 40 31 1 0 0 0 0 |
− | 39 41 2 0 0 0 0 | + | 39 41 2 0 0 0 0 |
− | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
− | 42 43 2 0 0 0 0 | + | 42 43 2 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | 44 45 2 0 0 0 0 | + | 44 45 2 0 0 0 0 |
− | 45 46 1 0 0 0 0 | + | 45 46 1 0 0 0 0 |
− | 46 47 2 0 0 0 0 | + | 46 47 2 0 0 0 0 |
− | 47 48 1 0 0 0 0 | + | 47 48 1 0 0 0 0 |
− | 48 49 2 0 0 0 0 | + | 48 49 2 0 0 0 0 |
− | 49 44 1 0 0 0 0 | + | 49 44 1 0 0 0 0 |
− | 47 50 1 0 0 0 0 | + | 47 50 1 0 0 0 0 |
− | 52 51 1 1 0 0 0 | + | 52 51 1 1 0 0 0 |
− | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
− | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
− | 54 55 1 0 0 0 0 | + | 54 55 1 0 0 0 0 |
− | 55 56 1 1 0 0 0 | + | 55 56 1 1 0 0 0 |
− | 56 51 1 1 0 0 0 | + | 56 51 1 1 0 0 0 |
− | 55 57 1 0 0 0 0 | + | 55 57 1 0 0 0 0 |
− | 54 58 1 0 0 0 0 | + | 54 58 1 0 0 0 0 |
− | 53 59 1 0 0 0 0 | + | 53 59 1 0 0 0 0 |
− | 18 52 1 0 0 0 0 | + | 18 52 1 0 0 0 0 |
− | 46 60 1 0 0 0 0 | + | 46 60 1 0 0 0 0 |
− | 60 61 1 0 0 0 0 | + | 60 61 1 0 0 0 0 |
− | 27 62 1 0 0 0 0 | + | 27 62 1 0 0 0 0 |
− | 62 63 1 0 0 0 0 | + | 62 63 1 0 0 0 0 |
− | 56 64 1 0 0 0 0 | + | 56 64 1 0 0 0 0 |
− | 64 65 1 0 0 0 0 | + | 64 65 1 0 0 0 0 |
− | 34 66 1 0 0 0 0 | + | 34 66 1 0 0 0 0 |
− | 66 67 1 0 0 0 0 | + | 66 67 1 0 0 0 0 |
− | M STY 1 4 SUP | + | M STY 1 4 SUP |
− | M SLB 1 4 4 | + | M SLB 1 4 4 |
− | M SAL 4 2 66 67 | + | M SAL 4 2 66 67 |
− | M SBL 4 1 72 | + | M SBL 4 1 72 |
− | M SMT 4 CH2OH | + | M SMT 4 CH2OH |
− | M SVB 4 72 1.0954 -3.8624 | + | M SVB 4 72 1.0954 -3.8624 |
− | M STY 1 3 SUP | + | M STY 1 3 SUP |
− | M SLB 1 3 3 | + | M SLB 1 3 3 |
− | M SAL 3 2 64 65 | + | M SAL 3 2 64 65 |
− | M SBL 3 1 70 | + | M SBL 3 1 70 |
− | M SMT 3 CH2OH | + | M SMT 3 CH2OH |
− | M SVB 3 70 -4.0617 3.3532 | + | M SVB 3 70 -4.0617 3.3532 |
− | M STY 1 2 SUP | + | M STY 1 2 SUP |
− | M SLB 1 2 2 | + | M SLB 1 2 2 |
− | M SAL 2 2 62 63 | + | M SAL 2 2 62 63 |
− | M SBL 2 1 68 | + | M SBL 2 1 68 |
− | M SMT 2 CH2OH | + | M SMT 2 CH2OH |
− | M SVB 2 68 -1.225 -1.1093 | + | M SVB 2 68 -1.225 -1.1093 |
− | M STY 1 1 SUP | + | M STY 1 1 SUP |
− | M SLB 1 1 1 | + | M SLB 1 1 1 |
− | M SAL 1 2 60 61 | + | M SAL 1 2 60 61 |
− | M SBL 1 1 66 | + | M SBL 1 1 66 |
− | M SMT 1 OCH3 | + | M SMT 1 OCH3 |
− | M SVB 1 66 3.1889 -1.1778 | + | M SVB 1 66 3.1889 -1.1778 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL5FAAGL0095 | + | ID FL5FAAGL0095 |
− | KNApSAcK_ID C00005914 | + | KNApSAcK_ID C00005914 |
− | NAME Kaempferol 3-[2'''-(E)-ferulylsophoroside]-7-glucoside | + | NAME Kaempferol 3-[2'''-(E)-ferulylsophoroside]-7-glucoside |
− | CAS_RN 151649-63-7 | + | CAS_RN 151649-63-7 |
− | FORMULA C43H48O24 | + | FORMULA C43H48O24 |
− | EXACTMASS 948.253552464 | + | EXACTMASS 948.253552464 |
− | AVERAGEMASS 948.82682 | + | AVERAGEMASS 948.82682 |
− | SMILES [C@H](O)([C@H](CO)7)C(C([C@H](O7)Oc(c6)cc(O)c(c65)C(=O)C(=C(O5)c(c4)ccc(O)c4)O[C@H](O3)[C@H]([C@@H](O)[C@H](C3CO)O)O[C@@H](C1OC(C=Cc(c2)cc(OC)c(O)c2)=O)O[C@@H]([C@@H](C1O)O)CO)O)O | + | SMILES [C@H](O)([C@H](CO)7)C(C([C@H](O7)Oc(c6)cc(O)c(c65)C(=O)C(=C(O5)c(c4)ccc(O)c4)O[C@H](O3)[C@H]([C@@H](O)[C@H](C3CO)O)O[C@@H](C1OC(C=Cc(c2)cc(OC)c(O)c2)=O)O[C@@H]([C@@H](C1O)O)CO)O)O |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 67 73 0 0 0 0 0 0 0 0999 V2000 -2.7577 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 1.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 1.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -0.3707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 2.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 0.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -0.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -1.9352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2981 -1.7850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3259 -1.1903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0352 -0.6771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6737 -0.9024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6173 -1.5221 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8802 -2.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 -2.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -1.8040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6686 -1.8040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1278 -2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9236 -2.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4644 -2.4270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9229 -2.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -3.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -1.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -0.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -0.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 2.2352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 1.9073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3335 2.5378 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1533 3.1722 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7212 3.5002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5411 2.8696 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7658 4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 3.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 2.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -1.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 2.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -3.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -3.2791 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 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 1 18 1 0 0 0 0 15 19 1 0 0 0 0 8 20 1 0 0 0 0 3 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 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 20 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 36 37 1 0 0 0 0 35 38 1 0 0 0 0 32 30 1 0 0 0 0 39 40 1 0 0 0 0 40 31 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 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 47 50 1 0 0 0 0 52 51 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 1 0 0 0 56 51 1 1 0 0 0 55 57 1 0 0 0 0 54 58 1 0 0 0 0 53 59 1 0 0 0 0 18 52 1 0 0 0 0 46 60 1 0 0 0 0 60 61 1 0 0 0 0 27 62 1 0 0 0 0 62 63 1 0 0 0 0 56 64 1 0 0 0 0 64 65 1 0 0 0 0 34 66 1 0 0 0 0 66 67 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 66 67 M SBL 4 1 72 M SMT 4 CH2OH M SVB 4 72 1.0954 -3.8624 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 64 65 M SBL 3 1 70 M SMT 3 CH2OH M SVB 3 70 -4.0617 3.3532 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 62 63 M SBL 2 1 68 M SMT 2 CH2OH M SVB 2 68 -1.225 -1.1093 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 60 61 M SBL 1 1 66 M SMT 1 OCH3 M SVB 1 66 3.1889 -1.1778 S SKP 8 ID FL5FAAGL0095 KNApSAcK_ID C00005914 NAME Kaempferol 3-[2'''-(E)-ferulylsophoroside]-7-glucoside CAS_RN 151649-63-7 FORMULA C43H48O24 EXACTMASS 948.253552464 AVERAGEMASS 948.82682 SMILES [C@H](O)([C@H](CO)7)C(C([C@H](O7)Oc(c6)cc(O)c(c65)C(=O)C(=C(O5)c(c4)ccc(O)c4)O[C@H](O3)[C@H]([C@@H](O)[C@H](C3CO)O)O[C@@H](C1OC(C=Cc(c2)cc(OC)c(O)c2)=O)O[C@@H]([C@@H](C1O)O)CO)O)O M END