Mol:FL5FPTNS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 28 0 0 0 0 0 0 0 0999 V2000 -1.8838 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9023 -0.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -0.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -0.8121 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 15 18 1 0 0 0 0 3 19 1 0 0 0 0 1 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 22 13 1 0 0 0 0 14 23 1 0 0 0 0 2 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 27 M SMT 1 ^OCH3 M SBV 1 27 -9.0704 4.4090 S SKP 8 ID FL5FPTNS0002 KNApSAcK_ID C00005108 NAME Benthamianin;3,4,8,10-Tetrahydroxy-9-methoxy-[2]benzopyrano[4,3-b][1]benzopyran-7(5H)-one CAS_RN 53766-41-9 FORMULA C17H12O8 EXACTMASS 344.05321735999996 AVERAGEMASS 344.27238 SMILES COc(c(O)4)c(O)c(C(=O)1)c(c4)OC(c32)=C(OCc(c(O)c(O)cc3)2)1 M END