Mol:FL3FACCS0057
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 1.6838 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 0.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 -0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 -1.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 1.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5976 1.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -1.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 0.5523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 0.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 -1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 -0.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 0.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5106 -0.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 -0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 -1.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 1.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 1 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 10 19 1 0 0 0 0 8 20 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 9 1 0 0 0 0 31 24 1 0 0 0 0 32 33 1 0 0 0 0 32 28 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 S SKP 8 ID FL3FACCS0057 KNApSAcK_ID C00014099 NAME Isoorientin 6''-O-acetate CAS_RN - FORMULA C23H22O12 EXACTMASS 490.111126168 AVERAGEMASS 490.41358 SMILES C(C(=O)3)=C(c(c4)ccc(c4O)O)Oc(c31)cc(c(C(C(O)2)OC(COC(C)=O)C(C(O)2)O)c(O)1)O M END