Mol:FLID1AGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 37 41 0 0 0 0 0 0 0 0999 V2000 -1.0568 -0.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5005 -0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -0.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -1.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -0.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -2.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -1.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -0.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 -0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -0.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6936 -0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 -0.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 -0.7923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 -1.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1786 0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 1.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 1.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 2.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 2.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -2.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 -2.7107 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 1 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 1 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 14 12 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 30 29 1 0 0 0 0 16 36 1 0 0 0 0 36 37 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 36 37 M SBL 1 1 40 M SMT 1 OCH3 M SBV 1 40 -5.7108 3.4283 S SKP 8 ID FLID1AGS0002 KNApSAcK_ID C00010184 NAME Medicarpin 3-O-(6'-malonylgluclside) CAS_RN 131653-24-2 FORMULA C25H26O12 EXACTMASS 518.1424262959999 AVERAGEMASS 518.46674 SMILES O=C(CC(O)=O)OCC(C(O)1)OC(Oc(c5)cc(c(c5)2)OCC(c34)C(Oc3cc(cc4)OC)2)C(C1O)O M END