Mol:FL5FFCNS0028
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -1.7642 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 -1.1394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 1.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 2.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4323 0.7145 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 8 18 1 0 0 0 0 3 19 1 0 0 0 0 16 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 29 30 M SBL 2 1 31 M SMT 2 OCH3 M SVB 2 31 2.7178 1.127 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 29 M SMT 1 OCH3 M SVB 1 29 -2.1215 0.4428 S SKP 8 ID FL5FFCNS0028 KNApSAcK_ID C00004940 NAME Gossypetin 7,4'-dimethyl ether 8-butyrate CAS_RN 69306-86-1 FORMULA C21H20O9 EXACTMASS 416.11073223799997 AVERAGEMASS 416.37809999999996 SMILES COc(c3)c(c(c(c(O)3)1)OC(c(c2)cc(O)c(OC)c2)=C(C1=O)O)OC(=O)CCC M END