Mol:FLIA3AGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -0.3559 1.0011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 0.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 1.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -0.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 1.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 0.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 -0.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 -1.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 -0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 -0.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5939 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 0.7973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1136 0.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6150 0.5341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0954 0.5284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4835 0.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 0.7061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8468 1.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -0.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 0.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 -1.8519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9002 -1.8804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7282 -1.3739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3897 -0.9795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9155 -1.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 -1.5528 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7887 -2.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -2.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -1.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -1.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -1.4552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2624 1.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 2.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 1.5741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 2.4738 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 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 1 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 1 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 28 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 26 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 16 39 1 0 0 0 0 39 40 1 0 0 0 0 24 41 1 0 0 0 0 41 42 1 0 0 0 0 3 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 41 42 M SBL 4 1 45 M SMT 4 CH2OH M SVB 4 45 -2.2624 1.4332 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 37 38 M SBL 3 1 41 M SMT 3 CH2OH M SVB 3 41 -4.4693 0.6082 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 43 44 M SBL 2 1 47 M SMT 2 OCH3 M SVB 2 47 1.0347 1.5741 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 39 40 M SBL 1 1 43 M SMT 1 OCH3 M SVB 1 43 4.3394 -1.1616 S SKP 8 ID FLIA3AGS0003 KNApSAcK_ID C00010096 NAME 8-O-Methylretusin 7-O-laminaribioside CAS_RN 56222-46-9 FORMULA C29H34O15 EXACTMASS 622.189770418 AVERAGEMASS 622.5712599999999 SMILES O([C@@H]([C@H]5O)OC([C@@H]([C@H](O)5)O)CO)[C@H]([C@H](O)1)[C@H](C(O[C@H]1Oc(c4OC)ccc(c24)C(C(c(c3)ccc(OC)c3)=CO2)=O)CO)O M END