Mol:FL3FACCS0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 38 41 0 0 0 0 0 0 0 0999 V2000 -0.5389 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 -0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 -0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -0.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 0.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -1.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -1.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -1.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 -0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -1.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 -1.3129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 0.7241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 0.7607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2952 1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 1.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 1.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 2.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 -2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -2.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -2.3466 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 3 12 1 0 0 0 0 13 14 1 1 0 0 0 14 15 1 1 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 2 16 1 0 0 0 0 1 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 31 34 1 0 0 0 0 9 28 1 0 0 0 0 32 35 1 0 0 0 0 21 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 S SKP 8 ID FL3FACCS0012 KNApSAcK_ID C00006163 NAME Isoorientin 2'',6''-diacetate;2'',6''-Di-O-acetylisoorientin CAS_RN 131507-98-7 FORMULA C25H24O13 EXACTMASS 532.121690854 AVERAGEMASS 532.45026 SMILES C(O1)(c(c2O)c(O)c(C(=O)3)c(OC(c(c4)cc(c(c4)O)O)=C3)c2)C(C(C(C1COC(C)=O)O)O)OC(C)=O M END