1.0 2010-04-08 22:11:18 UTC 2019-11-26 03:10:09 UTC FDB014488 Phytuberin Phytoalexin of potato tubers infected with Erwinia carotovora. Phytuberin is found in potato. (-)-Phytuberin (3aR,5aS,8R,9aR)-5,5a,6,7,8,9-Hexahydro-a,a,3a,5a-tetramethyl-3aH-furo[3,2-c]isobenzofuran-8-methanol acetate Phytuberin C17H26O4 294.3859 294.18310932 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetate 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetate 37209-50-0 CC(=O)OC(C)(C)C1CCC2(C)COC3(C)C=COC23C1 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3 YARAJYKHRCCDLG-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Dialkyl ethers Dihydrofurans Furofurans Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Dihydrofuran Ether Furofuran Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesquiterpenoid Tetrahydrofuran logp 3.66 ALOGPS logs -4.55 ALOGPS solubility 8.24e-03 g/l ALOGPS logp 2.32 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetate ChemAxon average_mass 294.3859 ChemAxon mono_mass 294.18310932 ChemAxon smiles CC(=O)OC(C)(C)C1CCC2(C)COC3(C)C=COC23C1 ChemAxon formula C17H26O4 ChemAxon inchi InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3 ChemAxon inchikey YARAJYKHRCCDLG-UHFFFAOYSA-N ChemAxon polar_surface_area 44.76 ChemAxon refractivity 79.14 ChemAxon polarizability 32.16 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19706 Specdb::CMs 132362 Specdb::CMs 140096 Specdb::MsMs 11492 Specdb::MsMs 11493 Specdb::MsMs 11494 Specdb::MsMs 18164 Specdb::MsMs 18165 Specdb::MsMs 18166 Specdb::MsMs 2796293 Specdb::MsMs 2796294 Specdb::MsMs 2796295 Specdb::MsMs 2885852 Specdb::MsMs 2885853 Specdb::MsMs 2885854 HMDB35754 #<Reference:0x000055ce32413d30> Potato Type 1 specific Solanum tuberosum 4113