Mol:FLIBALNI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -0.9590 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 2.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 0.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 2.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.4164 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 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 11 2 0 0 0 0 7 17 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 20 14 1 0 0 0 0 21 1 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 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 24 31 1 0 0 0 0 S SKP 8 ID FLIBALNI0003 KNApSAcK_ID C00009562 NAME Lespedeol A CAS_RN 51581-05-6 FORMULA C25H28O6 EXACTMASS 424.188588628 AVERAGEMASS 424.48622 SMILES c(c31)c(O)c(CC=C(C)CCC=C(C)C)c(O)c(C(=O)C(CO3)c(c2)c(cc(O)c2)O)1 M END