Mol:FL4DA9NS0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 31 0 0 0 0 0 0 0 0999 V2000 -2.0454 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 0.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -0.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -1.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 0.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 -0.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -1.6711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 2 0 0 0 0 6 1 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 6 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 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 21 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 27 1 0 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 S SKP 8 ID FL4DA9NS0009 KNApSAcK_ID C00008734 NAME Pinobanksin 3-benzoate CAS_RN 129693-91-0 FORMULA C22H16O6 EXACTMASS 376.094688244 AVERAGEMASS 376.35884000000004 SMILES c(c1)ccc(C(C(OC(=O)c(c4)cccc4)2)Oc(c3)c(c(cc3O)O)C(=O)2)c1 M END