Mol:FLID1CGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 40 0 0 0 0 0 0 0 0999 V2000 -1.3550 0.3263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 0.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -1.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 -0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1126 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 -0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 -0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 -0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 0.9251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -1.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 -1.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -0.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 1.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1259 1.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 0.6801 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 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 1 0 0 0 0 7 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 1 1 0 0 0 0 14 12 1 0 0 0 0 16 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 17 1 0 0 0 0 28 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 24 35 1 0 0 0 0 35 28 1 0 0 0 0 S SKP 8 ID FLID1CGS0004 KNApSAcK_ID C00010188 NAME Trifolirhizin 6'-monoacetate;6'-O-Acetyltrifolirhizin CAS_RN 60679-70-1 FORMULA C24H24O11 EXACTMASS 488.13186161 AVERAGEMASS 488.44076 SMILES c(c65)(OCO6)cc(C41)c(c5)OC1c(c3OC4)ccc(c3)OC(O2)C(O)C(C(O)C2COC(C)=O)O M END