Mol:FL5FEANI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -3.6042 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -0.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -0.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 0.8957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4625 0.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5195 1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6492 1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5921 0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 0.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2424 1.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -1.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1699 2.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7619 2.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8188 3.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4095 3.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 3.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8683 3.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 1.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -1.6291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 -0.8071 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 3 18 1 0 0 0 0 15 19 1 0 0 0 0 1 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 8 27 1 0 0 0 0 27 28 1 0 0 0 0 2 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 -3.4461 -0.3996 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 -0.2962 -0.6761 S SKP 8 ID FL5FEANI0003 KNApSAcK_ID C00005017 NAME Aliarin CAS_RN 84294-77-9 FORMULA C22H24O8 EXACTMASS 416.14711774399996 AVERAGEMASS 416.42116000000004 SMILES O(C)C(=C(c(c3)cc(c(O)c3)CCC(C)(C)O)2)C(=O)c(c(O2)1)c(c(OC)c(c1)O)O M END
