Mol:FL3FACCS0031
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -0.9517 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 1.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -0.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 1.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -0.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0639 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 2.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 2.3582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 0.0108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6899 -0.4462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1913 -0.2523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6716 -0.2581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0598 0.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -0.0803 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4812 0.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -0.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 -0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 -1.1883 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1689 -1.8862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6326 -1.6387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9520 -1.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -1.1883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2848 -1.3313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2719 -1.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -1.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -1.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 1.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 -2.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 0.6796 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 1 12 1 0 0 0 0 3 13 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 14 9 1 0 0 0 0 17 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 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 34 29 1 0 0 0 0 24 2 1 0 0 0 0 35 38 1 0 0 0 0 33 32 1 1 0 0 0 16 39 1 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 26 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 42 43 M SBL 2 1 46 M SMT 2 CH2OH M SVB 2 46 -2.678 0.3181 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 40 41 M SBL 1 1 44 M SMT 1 CH2OH M SVB 1 44 -3.2648 -1.9459 S SKP 8 ID FL3FACCS0031 KNApSAcK_ID C00006212 NAME Isoorientin 2''-O-alpha-D-mannoside CAS_RN 108195-77-3 FORMULA C27H30O16 EXACTMASS 610.153384912 AVERAGEMASS 610.5175 SMILES C([C@@H]([C@H]1O)O[C@H](O[C@@H]([C@H]2O)[C@H](c(c3O)c(cc(O4)c(C(C=C(c(c5)ccc(c5O)O)4)=O)3)O)OC([C@@H]2O)CO)C(O)C(O)1)O M END