Mol:FL5FFAGL0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 0.3134 -4.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -4.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -4.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -3.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -3.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -3.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -2.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 -3.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -0.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 -0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 -5.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -2.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -4.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -1.2089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2610 -1.7299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8395 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -1.7299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7224 -1.2089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1438 -1.3742 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3641 -0.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -0.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 -1.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 -7.4353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0265 -7.1688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0984 -6.5130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0490 -5.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4791 -6.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -6.9082 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8699 -7.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -7.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 -6.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -7.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -6.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -7.0441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0876 -6.4039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6611 -5.9108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0328 -5.3798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1350 -6.0200 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4293 -5.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -4.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3202 -5.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -6.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 -7.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 -2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 -2.8472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -3.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -2.8598 0.0000 C 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 8 19 1 0 0 0 0 3 20 1 0 0 0 0 21 15 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 23 19 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 36 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 1 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 46 41 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 44 49 1 0 0 0 0 43 50 1 0 0 0 0 42 51 1 0 0 0 0 51 40 1 0 0 0 0 34 18 1 0 0 0 0 25 52 1 0 0 0 0 52 53 1 0 0 0 0 6 54 1 0 0 0 0 54 55 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 52 53 M SBL 2 1 57 M SMT 2 CH2OH M SVB 2 57 3.7744 -1.7032 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 54 55 M SBL 1 1 59 M SMT 1 OCH3 M SVB 1 59 -0.1344 0.3152 S SKP 8 ID FL5FFAGL0011 KNApSAcK_ID C00005364 NAME Sexangularetin 3-glucoside-7-rutinoside CAS_RN 95262-51-4 FORMULA C34H42O21 EXACTMASS 786.2218584059999 AVERAGEMASS 786.68468 SMILES O[C@@H](C(CO[C@@H](O6)[C@H]([C@@H]([C@@H](C(C)6)O)O)O)5)[C@H](O)[C@@H]([C@@H](O5)Oc(c4OC)cc(c(c42)C(=O)C(O[C@@H](C(O)3)O[C@@H]([C@@H](C3O)O)CO)=C(O2)c(c1)ccc(c1)O)O)O M END