1.0 2010-04-08 22:12:20 UTC 2019-11-26 03:12:59 UTC FDB016280 (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside Constituent of the roots of Coix lachryma-jobi (Job's tears). (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside is found in many foods, some of which are coffee and coffee products, corn, alcoholic beverages, and tea. (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-O-b-D-glucopyranoside 2-Gmbo 2-O-Glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one HMBOA-Glc C15H19NO9 357.3127 357.105981211 7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one 17622-26-3 COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1 InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21) PMBZSEOAOIYRMW-UHFFFAOYSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds Acetals Alkyl aryl ethers Anisoles Azacyclic compounds Benzoxazines Cyclic carboximidic acids Hexoses Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Benzoxazine Cyclic carboximidic acid Ether Hexose monosaccharide Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic 1,3-dipolar compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Propargyl-type 1,3-dipolar organic compound Secondary alcohol logp -1.09 ALOGPS logs -1.05 ALOGPS solubility 3.21e+01 g/l ALOGPS melting_point Mp 250-251° (230-235°) logp -1.5 ChemAxon pka_strongest_acidic 11.01 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon average_mass 357.3127 ChemAxon mono_mass 357.105981211 ChemAxon smiles COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1 ChemAxon formula C15H19NO9 ChemAxon inchi InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21) ChemAxon inchikey PMBZSEOAOIYRMW-UHFFFAOYSA-N ChemAxon polar_surface_area 146.94 ChemAxon refractivity 80.9 ChemAxon polarizability 34.09 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13066 Specdb::CMs 45292 Specdb::CMs 137892 Specdb::CMs 145626 Specdb::MsMs 69774 Specdb::MsMs 69775 Specdb::MsMs 69776 Specdb::MsMs 128118 Specdb::MsMs 128119 Specdb::MsMs 128120 Specdb::MsMs 2257601 Specdb::MsMs 2659129 Specdb::MsMs 2659130 Specdb::MsMs 2659131 Specdb::MsMs 3019110 Specdb::MsMs 3019111 Specdb::MsMs 3019112 Specdb::NmrOneD 139770 Specdb::NmrOneD 139771 Specdb::NmrOneD 139772 Specdb::NmrOneD 139773 Specdb::NmrOneD 139774 Specdb::NmrOneD 139775 Specdb::NmrOneD 139776 Specdb::NmrOneD 139777 Specdb::NmrOneD 139778 Specdb::NmrOneD 139779 Specdb::NmrOneD 139780 Specdb::NmrOneD 139781 Specdb::NmrOneD 139782 Specdb::NmrOneD 139783 Specdb::NmrOneD 139784 Specdb::NmrOneD 139785 Specdb::NmrOneD 139786 Specdb::NmrOneD 139787 Specdb::NmrOneD 139788 Specdb::NmrOneD 139789 HMDB37263 #<Reference:0x000055ce30667728> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Tea Type 1 specific Camellia sinensis 4442