1.0 2010-04-08 22:10:50 UTC 2019-11-26 03:08:46 UTC FDB013643 Glaucarubolone 15-O-beta-D-glucopyranoside Constituent of Simarouba glauca (aceituno). Glaucarubolone 15-O-beta-D-glucopyranoside is found in fats and oils. Glaucarubolone 15-O-b-D-glucopyranoside C26H36O13 556.5562 556.215591238 4,5,17-trihydroxy-6,14,18-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-ene-9,16-dione 4,5,17-trihydroxy-6,14,18-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-ene-9,16-dione 89202-76-6 CC1C(O)C2(O)OCC34C2C2(C)C(O)C(=O)C=C(C)C2CC3OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C14 InChI=1S/C26H36O13/c1-8-4-11(28)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)18(21(34)38-13)39-22-17(31)16(30)15(29)12(6-27)37-22/h4,9-10,12-20,22-23,27,29-33,35H,5-7H2,1-3H3 JHMBJTQGIQFIOP-UHFFFAOYSA-N belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. Quassinoids Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Acetals Carboxylic acid esters Cyclic alcohols and derivatives Cyclohexenones Delta valerolactones Fatty acyl glycosides of mono- and disaccharides Hemiacetals Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives Naphthalenes Naphthopyrans O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxepanes Polyols Primary alcohols Pyrans Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound C-20 quassinoid skeleton Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Cyclic ketone Cyclohexenone Delta valerolactone Delta_valerolactone Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hemiacetal Hexose monosaccharide Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Monosaccharide Naphthalene Naphthopyran O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxepane Polyol Primary alcohol Pyran Quassinoid Secondary alcohol Tetrahydrofuran logp -1.27 ALOGPS logs -1.31 ALOGPS solubility 2.71e+01 g/l ALOGPS melting_point Mp 252-254° logp -2.5 ChemAxon pka_strongest_acidic 10.87 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4,5,17-trihydroxy-6,14,18-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-ene-9,16-dione ChemAxon average_mass 556.5562 ChemAxon mono_mass 556.215591238 ChemAxon smiles CC1C(O)C2(O)OCC34C2C2(C)C(O)C(=O)C=C(C)C2CC3OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C14 ChemAxon formula C26H36O13 ChemAxon inchi InChI=1S/C26H36O13/c1-8-4-11(28)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)18(21(34)38-13)39-22-17(31)16(30)15(29)12(6-27)37-22/h4,9-10,12-20,22-23,27,29-33,35H,5-7H2,1-3H3 ChemAxon inchikey JHMBJTQGIQFIOP-UHFFFAOYSA-N ChemAxon polar_surface_area 212.67 ChemAxon refractivity 126.78 ChemAxon polarizability 55.41 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12572 Specdb::MsMs 12573 Specdb::MsMs 12574 Specdb::MsMs 19244 Specdb::MsMs 19245 Specdb::MsMs 19246 Specdb::MsMs 2795477 Specdb::MsMs 2795478 Specdb::MsMs 2795479 Specdb::MsMs 2886701 Specdb::MsMs 2886702 Specdb::MsMs 2886703 Specdb::NmrOneD 129618 Specdb::NmrOneD 129619 Specdb::NmrOneD 129620 Specdb::NmrOneD 129621 Specdb::NmrOneD 129622 Specdb::NmrOneD 129623 Specdb::NmrOneD 129624 Specdb::NmrOneD 129625 Specdb::NmrOneD 129626 Specdb::NmrOneD 129627 Specdb::NmrOneD 129628 Specdb::NmrOneD 129629 Specdb::NmrOneD 129630 Specdb::NmrOneD 129631 Specdb::NmrOneD 129632 Specdb::NmrOneD 129633 Specdb::NmrOneD 129634 Specdb::NmrOneD 129635 Specdb::NmrOneD 129636 Specdb::NmrOneD 129637 Specdb::CMs 10170 Specdb::CMs 44146 Specdb::CMs 281939 Specdb::CMs 340465 Specdb::CMs 340466 Specdb::CMs 340467 Specdb::CMs 340468 Specdb::CMs 340469 Specdb::CMs 340470 Specdb::CMs 340471 Specdb::CMs 340472 Specdb::CMs 340473 Specdb::CMs 340474 Specdb::CMs 340475 Specdb::CMs 340476 Specdb::CMs 340477 Specdb::CMs 340478 Specdb::CMs 340479 Specdb::CMs 340480 Specdb::CMs 340481 Specdb::CMs 340482 Specdb::CMs 340483 Specdb::CMs 340484 Specdb::CMs 340485 Specdb::CMs 340486 HMDB35036 #<Reference:0x000055ce32ccb950> Fats and oils Unknown generic