1.0 2010-04-08 22:06:19 UTC 2025-11-18 22:56:51 UTC FDB004597 Glucocapangulin Glucocapangulin, also known as anthraglycoside b, is a member of the class of compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Thus, glucocapangulin is considered to be an aromatic polyketide lipid molecule. Glucocapangulin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Glucocapangulin can be found in capers, which makes glucocapangulin a potential biomarker for the consumption of this food product. 4-Oxoheptyl glucosinolate Glucocapangulin Glucopangulin C21H20O10 432.381 432.105646844 1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione emodin 8-glucoside 38840-23-2 [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=C2C(=O)C2=C(C=C(C)C=C2O)C3=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 HSWIRQIYASIOBE-JNHRPPPUSA-N belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Hydroxyanthraquinones Organic compounds Benzenoids Anthracenes Anthraquinones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Aryl ketones Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Aryl ketone Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxyanthraquinone Ketone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Vinylogous acid Anthracenes and phenanthrenes Anthracenes and phenanthrenes Anthraquinone type hydroxyanthraquinones logp 0.71 ALOGPS logs -2.29 ALOGPS solubility 2.23e+00 g/l ALOGPS logp 0.9 ChemAxon pka_strongest_acidic 7.24 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione ChemAxon average_mass 432.381 ChemAxon mono_mass 432.105646844 ChemAxon smiles [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=C2C(=O)C2=C(C=C(C)C=C2O)C3=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon formula C21H20O10 ChemAxon inchi InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 ChemAxon inchikey HSWIRQIYASIOBE-JNHRPPPUSA-N ChemAxon polar_surface_area 173.98 ChemAxon refractivity 104.28 ChemAxon polarizability 41.98 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 63006 Specdb::MsMs 63007 Specdb::MsMs 63008 Specdb::MsMs 119871 Specdb::MsMs 119872 Specdb::MsMs 119873 Specdb::MsMs 3600662 Specdb::MsMs 3600663 Specdb::MsMs 3600664 Specdb::MsMs 3600665 Specdb::MsMs 3600666 Specdb::MsMs 3600667 Capers Type 1 specific Capparis spinosa 65558