Mol:FL3FAADS0047
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | + | ||
− | + | ||
− | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
− | 66 72 0 0 0 0 0 0 0 0999 V2000 | + | 66 72 0 0 0 0 0 0 0 0999 V2000 |
− | 4.1085 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1085 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3940 1.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3940 1.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6795 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6795 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6795 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6795 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3940 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3940 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1085 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1085 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9651 1.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9651 1.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2506 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2506 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.2506 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.2506 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9651 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9651 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3940 -1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3940 -1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9098 1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9098 1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6243 0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6243 0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3388 1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3388 1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3388 1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3388 1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6243 2.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6243 2.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9098 1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9098 1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0222 2.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0222 2.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.9651 -1.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.9651 -1.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5601 1.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5601 1.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.4889 0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.4889 0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.0762 -0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.0762 -0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.2779 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.2779 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.5156 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.5156 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 0.1030 0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1030 0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.6954 -0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6954 -0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.8524 0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.8524 0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.9721 -0.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.9721 -0.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.5249 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.5249 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.4494 -1.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.4494 -1.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3132 0.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3132 0.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.5069 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.5069 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.1328 0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.1328 0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.3308 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.3308 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -4.7427 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.7427 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.5666 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.5666 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.9791 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.9791 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -6.8041 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -6.8041 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -7.2166 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -7.2166 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -6.8041 -1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -6.8041 -1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -5.9791 -1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.9791 -1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -8.0405 -0.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -8.0405 -0.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -7.3823 0.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -7.3823 0.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -8.1084 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -8.1084 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.6715 -0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.6715 -0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4855 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4855 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.5690 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.5690 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0592 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0592 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2453 1.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2453 1.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1617 0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1617 0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5579 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5579 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1305 0.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1305 0.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.9550 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9550 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0857 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0857 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1084 0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1084 0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9227 -1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9227 -1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.5101 -1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.5101 -1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.7117 -1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.7117 -1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -0.9182 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.9182 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.3308 -1.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3308 -1.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.1292 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.1292 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.2862 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.2862 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.7660 -0.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7660 -0.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -3.4059 -1.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4059 -1.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -2.9587 -1.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.9587 -1.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | -1.8832 -2.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.8832 -2.3549 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 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 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 |
− | 3 7 1 0 0 0 0 | + | 3 7 1 0 0 0 0 |
− | 7 8 2 0 0 0 0 | + | 7 8 2 0 0 0 0 |
− | 8 9 1 0 0 0 0 | + | 8 9 1 0 0 0 0 |
− | 9 10 2 0 0 0 0 | + | 9 10 2 0 0 0 0 |
− | 10 4 1 0 0 0 0 | + | 10 4 1 0 0 0 0 |
− | 5 11 2 0 0 0 0 | + | 5 11 2 0 0 0 0 |
− | 1 12 1 0 0 0 0 | + | 1 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 |
− | 15 18 1 0 0 0 0 | + | 15 18 1 0 0 0 0 |
− | 10 19 1 0 0 0 0 | + | 10 19 1 0 0 0 0 |
− | 8 20 1 0 0 0 0 | + | 8 20 1 0 0 0 0 |
− | 21 22 1 1 0 0 0 | + | 21 22 1 1 0 0 0 |
− | 22 23 1 1 0 0 0 | + | 22 23 1 1 0 0 0 |
− | 24 23 1 1 0 0 0 | + | 24 23 1 1 0 0 0 |
− | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
− | 25 26 1 0 0 0 0 | + | 25 26 1 0 0 0 0 |
− | 26 21 1 0 0 0 0 | + | 26 21 1 0 0 0 0 |
− | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
− | 27 31 1 0 0 0 0 | + | 27 31 1 0 0 0 0 |
− | 21 28 1 0 0 0 0 | + | 21 28 1 0 0 0 0 |
− | 22 29 1 0 0 0 0 | + | 22 29 1 0 0 0 0 |
− | 23 30 1 0 0 0 0 | + | 23 30 1 0 0 0 0 |
− | 24 9 1 0 0 0 0 | + | 24 9 1 0 0 0 0 |
− | 32 33 2 0 0 0 0 | + | 32 33 2 0 0 0 0 |
− | 32 34 1 0 0 0 0 | + | 32 34 1 0 0 0 0 |
− | 34 35 2 0 0 0 0 | + | 34 35 2 0 0 0 0 |
− | 35 36 1 0 0 0 0 | + | 35 36 1 0 0 0 0 |
− | 36 37 2 0 0 0 0 | + | 36 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 36 1 0 0 0 0 | + | 41 36 1 0 0 0 0 |
− | 39 42 1 0 0 0 0 | + | 39 42 1 0 0 0 0 |
− | 38 43 1 0 0 0 0 | + | 38 43 1 0 0 0 0 |
− | 43 44 1 0 0 0 0 | + | 43 44 1 0 0 0 0 |
− | 45 46 1 1 0 0 0 | + | 45 46 1 1 0 0 0 |
− | 46 47 1 1 0 0 0 | + | 46 47 1 1 0 0 0 |
− | 48 47 1 1 0 0 0 | + | 48 47 1 1 0 0 0 |
− | 48 49 1 0 0 0 0 | + | 48 49 1 0 0 0 0 |
− | 49 50 1 0 0 0 0 | + | 49 50 1 0 0 0 0 |
− | 50 45 1 0 0 0 0 | + | 50 45 1 0 0 0 0 |
− | 50 51 1 0 0 0 0 | + | 50 51 1 0 0 0 0 |
− | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
− | 45 53 1 0 0 0 0 | + | 45 53 1 0 0 0 0 |
− | 46 54 1 0 0 0 0 | + | 46 54 1 0 0 0 0 |
− | 47 55 1 0 0 0 0 | + | 47 55 1 0 0 0 0 |
− | 48 18 1 0 0 0 0 | + | 48 18 1 0 0 0 0 |
− | 56 57 1 1 0 0 0 | + | 56 57 1 1 0 0 0 |
− | 57 58 1 1 0 0 0 | + | 57 58 1 1 0 0 0 |
− | 59 58 1 1 0 0 0 | + | 59 58 1 1 0 0 0 |
− | 59 60 1 0 0 0 0 | + | 59 60 1 0 0 0 0 |
− | 60 61 1 0 0 0 0 | + | 60 61 1 0 0 0 0 |
− | 61 56 1 0 0 0 0 | + | 61 56 1 0 0 0 0 |
− | 61 62 1 0 0 0 0 | + | 61 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 |
− | 57 65 1 0 0 0 0 | + | 57 65 1 0 0 0 0 |
− | 58 66 1 0 0 0 0 | + | 58 66 1 0 0 0 0 |
− | 59 30 1 0 0 0 0 | + | 59 30 1 0 0 0 0 |
− | 32 63 1 0 0 0 0 | + | 32 63 1 0 0 0 0 |
− | S SKP 8 | + | S SKP 8 |
− | ID FL3FAADS0047 | + | ID FL3FAADS0047 |
− | KNApSAcK_ID C00014083 | + | KNApSAcK_ID C00014083 |
− | NAME Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside 4'-O-glucoside | + | NAME Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside 4'-O-glucoside |
− | CAS_RN 372113-57-0 | + | CAS_RN 372113-57-0 |
− | FORMULA C43H48O23 | + | FORMULA C43H48O23 |
− | EXACTMASS 932.258637842 | + | EXACTMASS 932.258637842 |
− | AVERAGEMASS 932.8274200000001 | + | AVERAGEMASS 932.8274200000001 |
− | SMILES C(OC(C(c(c7O)c(c(C6=O)c(c7)OC(=C6)c(c5)ccc(c5)OC(O4)C(O)C(O)C(C4CO)O)O)3)C(C(O)C(O3)CO)O)(O1)C(O)C(O)C(O)C1COC(=O)C=Cc(c2)cc(c(O)c2)OC | + | SMILES C(OC(C(c(c7O)c(c(C6=O)c(c7)OC(=C6)c(c5)ccc(c5)OC(O4)C(O)C(O)C(C4CO)O)O)3)C(C(O)C(O3)CO)O)(O1)C(O)C(O)C(O)C1COC(=O)C=Cc(c2)cc(c(O)c2)OC |
M END | M END | ||
− |
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/ 66 72 0 0 0 0 0 0 0 0999 V2000 4.1085 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 1.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 1.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -0.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3388 1.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3388 1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 2.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 1.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 2.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -1.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 1.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 -0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 -0.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 -0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 -0.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5249 -0.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -1.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 0.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 0.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -0.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5666 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8041 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2166 -0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8041 -1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9791 -1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0405 -0.9223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3823 0.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1084 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 -0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4855 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5690 0.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0592 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 1.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1617 0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 0.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9550 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0857 -0.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 -1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 -1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -1.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3308 -1.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -0.5732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 -1.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -1.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 -2.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 1 0 0 0 0 6 1 2 0 0 0 0 3 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 4 1 0 0 0 0 5 11 2 0 0 0 0 1 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 15 18 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 26 27 1 0 0 0 0 27 31 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 9 1 0 0 0 0 32 33 2 0 0 0 0 32 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 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 36 1 0 0 0 0 39 42 1 0 0 0 0 38 43 1 0 0 0 0 43 44 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 50 1 0 0 0 0 50 45 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 45 53 1 0 0 0 0 46 54 1 0 0 0 0 47 55 1 0 0 0 0 48 18 1 0 0 0 0 56 57 1 1 0 0 0 57 58 1 1 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 56 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 56 64 1 0 0 0 0 57 65 1 0 0 0 0 58 66 1 0 0 0 0 59 30 1 0 0 0 0 32 63 1 0 0 0 0 S SKP 8 ID FL3FAADS0047 KNApSAcK_ID C00014083 NAME Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside 4'-O-glucoside CAS_RN 372113-57-0 FORMULA C43H48O23 EXACTMASS 932.258637842 AVERAGEMASS 932.8274200000001 SMILES C(OC(C(c(c7O)c(c(C6=O)c(c7)OC(=C6)c(c5)ccc(c5)OC(O4)C(O)C(O)C(C4CO)O)O)3)C(C(O)C(O3)CO)O)(O1)C(O)C(O)C(O)C1COC(=O)C=Cc(c2)cc(c(O)c2)OC M END