Mol:FL1CQUNI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 31 0 0 0 0 0 0 0 0999 V2000 -1.8724 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -0.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 2.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 2.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -0.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8434 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 2.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 -1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -2.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 -2.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -1.9325 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 1 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 2 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 11 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 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 11 20 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 S SKP 8 ID FL1CQUNI0002 KNApSAcK_ID C00014587 NAME Tunicatachalcone CAS_RN 329038-96-2 FORMULA C26H30O4 EXACTMASS 406.21440944799997 AVERAGEMASS 406.51399999999995 SMILES COC(C1=C(O)C=Cc(c2)cccc2)=CC(C(CC=C(C)C)(CC=C(C)C)C1=O)=O M END