Mol:FLIAALNP0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 36 0 0 0 0 0 0 0 0999 V2000 -1.8420 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 0.7975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 -0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 0.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 -1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 1.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 -1.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 -1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 -1.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -2.1739 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 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 7 17 2 0 0 0 0 3 18 1 0 0 0 0 2 19 1 0 0 0 0 1 20 1 0 0 0 0 6 21 1 0 0 0 0 12 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 19 25 1 0 0 0 0 25 26 1 0 0 0 0 26 18 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 2.3659 -1.3801 S SKP 8 ID FLIAALNP0010 KNApSAcK_ID C00009526 NAME 1'',2''-Dihydro-2'-hydroxycycloosajin CAS_RN 78876-34-3 FORMULA C26H28O6 EXACTMASS 436.188588628 AVERAGEMASS 436.49692 SMILES O(C5(C)C)c(c(CC5)2)c(c(c(C(=O)3)c2OC=C(c(c(O)4)ccc(OC)c4)3)1)CCC(C)(C)O1 M END