1.0 2010-04-08 22:14:18 UTC 2019-11-26 03:17:25 UTC FDB019361 3-O-alpha-D-Glucopyranuronosyl-D-xylose Isolated from hemicellulose hydrolysates, from pear cell-wall xylan, from various wheat-straw preparations and from corn hulls. 3-O-alpha-D-Glucopyranuronosyl-D-xylose is found in pomes, cereals and cereal products, and fats and oils. C11H18O11 326.254 326.084911418 6-{[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 6-{[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 85269-45-0 OCC1OC(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O InChI=1S/C11H18O11/c12-1-2-7(6(16)10(19)20-2)21-11-5(15)3(13)4(14)8(22-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18) CWFMVLQLLUZBPE-UHFFFAOYSA-N belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. O-glucuronides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Disaccharides Hemiacetals Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Tetrahydrofurans 1-o-glucuronide Acetal Alcohol Aliphatic heteromonocyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Disaccharide Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Tetrahydrofuran logp -2.61 ALOGPS logs 0.01 ALOGPS solubility 3.33e+02 g/l ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 3.25 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6-{[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 326.254 ChemAxon mono_mass 326.084911418 ChemAxon smiles OCC1OC(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O ChemAxon formula C11H18O11 ChemAxon inchi InChI=1S/C11H18O11/c12-1-2-7(6(16)10(19)20-2)21-11-5(15)3(13)4(14)8(22-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18) ChemAxon inchikey CWFMVLQLLUZBPE-UHFFFAOYSA-N ChemAxon polar_surface_area 186.37 ChemAxon refractivity 62.24 ChemAxon polarizability 29.14 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25189 Specdb::CMs 46536 Specdb::CMs 135916 Specdb::CMs 143650 Specdb::MsMs 103230 Specdb::MsMs 103231 Specdb::MsMs 103232 Specdb::MsMs 169212 Specdb::MsMs 169213 Specdb::MsMs 169214 Specdb::MsMs 2691704 Specdb::MsMs 2691705 Specdb::MsMs 2691706 Specdb::MsMs 2991095 Specdb::MsMs 2991096 Specdb::MsMs 2991097 Specdb::NmrOneD 35522 Specdb::NmrOneD 35523 Specdb::NmrOneD 35524 Specdb::NmrOneD 35525 Specdb::NmrOneD 35526 Specdb::NmrOneD 35527 Specdb::NmrOneD 35528 Specdb::NmrOneD 35529 Specdb::NmrOneD 35530 Specdb::NmrOneD 35531 Specdb::NmrOneD 35532 Specdb::NmrOneD 35533 Specdb::NmrOneD 35534 Specdb::NmrOneD 35535 Specdb::NmrOneD 35536 Specdb::NmrOneD 35537 Specdb::NmrOneD 35538 Specdb::NmrOneD 35539 Specdb::NmrOneD 35540 Specdb::NmrOneD 35541 HMDB39723 #<Reference:0x000055ce319c06d0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Fats and oils Unknown generic Pomes Unknown generic