Mol:FLIAAANI0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -2.3394 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 1.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -0.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -0.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -0.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 0.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 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 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 1 2 1 0 0 0 0 7 17 2 0 0 0 0 2 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 14 21 1 0 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 15 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 22 31 1 0 0 0 0 S SKP 8 ID FLIAAANI0011 KNApSAcK_ID C00009925 NAME Lupinisol A CAS_RN 121747-99-7 FORMULA C25H26O6 EXACTMASS 422.172938564 AVERAGEMASS 422.47033999999996 SMILES OC(Cc(c(O)3)c(O)c(c2c3)C(C(=CO2)c(c1)cc(c(c1)O)CC=C(C)C)=O)C(C)=C M END