Mol:FL5FDBNC0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.8513 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 0.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 -1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 0.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -1.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 0.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.6925 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8511 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 1.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 -1.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 1.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 0.6197 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 1 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 21 1 0 0 0 0 24 27 1 0 0 0 0 20 28 1 0 0 0 0 8 29 1 0 0 0 0 29 30 1 0 0 0 0 15 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 OCH3 M SVB 2 34 2.6307 1.0322 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 0.5842 -1.0981 S SKP 8 ID FL5FDBNC0001 KNApSAcK_ID C00005036 NAME Haplopappin CAS_RN 99631-87-5 FORMULA C25H22O7 EXACTMASS 434.136553058 AVERAGEMASS 434.43798000000004 SMILES c(c1C(=C(OC)3)Oc(c2C(C)c(c4)ccc(c4)O)c(C3=O)c(cc2O)O)cc(cc1)OC M END