1.0 2010-04-08 22:13:16 UTC 2019-11-26 03:15:08 UTC FDB017738 33-Deoxy-33-hydroperoxyfurohyperforin Constituent of Hypericum perforatum (St. John's Wort). 33-Deoxy-33-hydroperoxyfurohyperforin is found in tea, alcoholic beverages, and herbs and spices. 33-Deoxy-33-hydroperoxyfurohyperforin 33-Hydroperoxyfurohyperforin C35H52O6 568.7838 568.376389396 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)OO InChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3 CSWYLIDLQDJVCQ-UHFFFAOYSA-N belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Monoterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aliphatic heteropolycyclic compounds Alkyl hydroperoxides Cyclohexenones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Peroxols Tetrahydrofurans Vinylogous esters Aliphatic heteropolycyclic compound Alkyl hydroperoxide Carbonyl group Cyclohexenone Hydrocarbon derivative Hydroperoxide Ketone Monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Peroxol Tetrahydrofuran Vinylogous ester logp 5.89 ALOGPS logs -5.84 ALOGPS solubility 8.14e-04 g/l ALOGPS logp 8.61 ChemAxon pka_strongest_acidic 11.71 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione ChemAxon average_mass 568.7838 ChemAxon mono_mass 568.376389396 ChemAxon smiles CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)OO ChemAxon formula C35H52O6 ChemAxon inchi InChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3 ChemAxon inchikey CSWYLIDLQDJVCQ-UHFFFAOYSA-N ChemAxon polar_surface_area 89.9 ChemAxon refractivity 166.87 ChemAxon polarizability 66.03 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11735 Specdb::MsMs 74508 Specdb::MsMs 74509 Specdb::MsMs 74510 Specdb::MsMs 133911 Specdb::MsMs 133912 Specdb::MsMs 133913 Specdb::MsMs 2440114 Specdb::MsMs 2440115 Specdb::MsMs 2440116 Specdb::MsMs 2525148 Specdb::MsMs 2525149 Specdb::MsMs 2525150 HMDB38387 #<Reference:0x00007f08c2e56150> Alcoholic beverages Unknown generic Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442