Mol:FL5FADGS0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 55 60 0 0 0 0 0 0 0 0999 V2000 -0.5976 0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 0.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.9185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 0.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -1.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 2.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 0.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -0.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 0.7399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8216 0.1763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2068 0.4154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6135 0.4218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0446 0.8530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 0.6275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7257 1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 0.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8545 -0.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 -1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -0.7800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0265 -1.3436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4117 -1.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8185 -1.0981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2495 -0.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8775 -0.8924 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5441 -1.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 -1.6959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 -1.6204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6862 -1.9831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4869 -1.2856 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6862 -0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 -0.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2573 -0.9187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0276 -0.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 -2.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 -2.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 -0.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 1.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 2.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 2.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 3.4461 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 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 20 1 1 0 0 0 0 21 8 1 0 0 0 0 4 3 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 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 37 1 0 0 0 0 37 32 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 31 32 1 0 0 0 0 35 30 1 0 0 0 0 25 20 1 0 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 1 0 0 0 45 40 1 1 0 0 0 45 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 44 21 1 0 0 0 0 37 50 1 0 0 0 0 50 51 1 0 0 0 0 27 52 1 0 0 0 0 52 53 1 0 0 0 0 16 54 1 0 0 0 0 54 55 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 52 53 M SBL 3 1 57 M SMT 3 CH2OH M SVB 3 57 -2.9079 1.3533 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 50 51 M SBL 2 1 55 M SMT 2 CH2OH M SVB 2 55 -2.964 -0.494 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 3.1785 2.5488 S SKP 8 ID FL5FADGS0018 KNApSAcK_ID C00005587 NAME Isorhamnetin 3-rhamnoside-7-sophoroside CAS_RN 123131-40-8 FORMULA C34H42O21 EXACTMASS 786.2218584059999 AVERAGEMASS 786.68468 SMILES O[C@@H]([C@H]6O)C(C)O[C@@H]([C@H]6O)OC(C(=O)1)=C(c(c5)ccc(O)c5OC)Oc(c2)c1c(O)cc2O[C@H](O4)[C@H]([C@H]([C@@H](O)C4CO)O)O[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O M END