1.0 2010-04-08 22:15:25 UTC 2019-11-26 03:19:47 UTC FDB021030 8-Deoxy-11,13-dihydroxygrosheimin Constituent of Cynara scolymus (globe artichoke). 8-Deoxy-11,13-dihydroxygrosheimin is found in green vegetables. 8-Deoxy-11,13-dihydroxygrosheimin C15H20O5 280.3163 280.13107375 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydroazuleno[4,5-b]furan-2,8-dione 83551-03-5 CC1C2C(CC1=O)C(=C)CCC1C2OC(=O)C1(O)CO InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3 XJUFXNXZZRHROZ-UHFFFAOYSA-N belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Guaianolides and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds 1,2-diols Carboxylic acid esters Cyclic ketones Gamma butyrolactones Guaianes Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Primary alcohols Tertiary alcohols Tetrahydrofurans 1,2-diol Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Gamma butyrolactone Guaiane sesquiterpenoid Guaianolide-skeleton Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Sesquiterpenoid Tertiary alcohol Tetrahydrofuran logp -0.23 ALOGPS logs -1.46 ALOGPS solubility 9.77e+00 g/l ALOGPS melting_point Mp 215-218° logp 0.37 ChemAxon pka_strongest_acidic 11.36 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione ChemAxon average_mass 280.3163 ChemAxon mono_mass 280.13107375 ChemAxon smiles CC1C2C(CC1=O)C(=C)CCC1C2OC(=O)C1(O)CO ChemAxon formula C15H20O5 ChemAxon inchi InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3 ChemAxon inchikey XJUFXNXZZRHROZ-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 70.13 ChemAxon polarizability 28.31 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7304 Specdb::MsMs 7305 Specdb::MsMs 7306 Specdb::MsMs 13976 Specdb::MsMs 13977 Specdb::MsMs 13978 Specdb::MsMs 2455543 Specdb::MsMs 2455544 Specdb::MsMs 2455545 Specdb::MsMs 2480095 Specdb::MsMs 2480096 Specdb::MsMs 2480097 Specdb::CMs 22437 Specdb::CMs 47143 Specdb::CMs 131203 Specdb::CMs 138937 Specdb::NmrOneD 44842 Specdb::NmrOneD 44843 Specdb::NmrOneD 44844 Specdb::NmrOneD 44845 Specdb::NmrOneD 44846 Specdb::NmrOneD 44847 Specdb::NmrOneD 44848 Specdb::NmrOneD 44849 Specdb::NmrOneD 44850 Specdb::NmrOneD 44851 Specdb::NmrOneD 44852 Specdb::NmrOneD 44853 Specdb::NmrOneD 44854 Specdb::NmrOneD 44855 Specdb::NmrOneD 44856 Specdb::NmrOneD 44857 Specdb::NmrOneD 44858 Specdb::NmrOneD 44859 Specdb::NmrOneD 44860 Specdb::NmrOneD 44861 HMDB41144 #<Reference:0x000055ce321812e8> Green vegetables Unknown generic