1.0 2010-04-08 22:12:20 UTC 2019-11-26 03:12:59 UTC FDB016278 (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside Constituent of the roots of Coix lachryma-jobi (Job's tears). (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside is found in tea, alcoholic beverages, and coffee and coffee products. (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 2-O-b-D-glucopyranoside DHBOA-Glc C14H17NO9 343.2861 343.090331147 7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one 28512-70-1 OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O InChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21) VUFDXOACUHDTLI-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 1-hydroxy-2-unsubstituted benzenoids Acetals Azacyclic compounds Benzomorpholines Benzoxazinones Carbonyl compounds Hexoses Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Secondary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Benzomorpholine Benzoxazine Benzoxazinone Carbonyl group Carboxamide group Carboxylic acid derivative Hexose monosaccharide Hydrocarbon derivative Lactam Monosaccharide O-glycosyl compound Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Oxazinane Polyol Primary alcohol Secondary alcohol Secondary carboxylic acid amide logp -1.06 ALOGPS logs -0.67 ALOGPS solubility 7.31e+01 g/l ALOGPS melting_point Mp 267-269° logp -1.6 ChemAxon pka_strongest_acidic 9.38 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon average_mass 343.2861 ChemAxon mono_mass 343.090331147 ChemAxon smiles OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O ChemAxon formula C14H17NO9 ChemAxon inchi InChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21) ChemAxon inchikey VUFDXOACUHDTLI-UHFFFAOYSA-N ChemAxon polar_surface_area 157.94 ChemAxon refractivity 76.42 ChemAxon polarizability 32 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9614 Specdb::CMs 45290 Specdb::CMs 165955 Specdb::MsMs 93597 Specdb::MsMs 93598 Specdb::MsMs 93599 Specdb::MsMs 157392 Specdb::MsMs 157393 Specdb::MsMs 157394 Specdb::MsMs 2832243 Specdb::MsMs 2832244 Specdb::MsMs 2832245 Specdb::MsMs 2850283 Specdb::MsMs 2850284 Specdb::MsMs 2850285 Specdb::NmrOneD 139730 Specdb::NmrOneD 139731 Specdb::NmrOneD 139732 Specdb::NmrOneD 139733 Specdb::NmrOneD 139734 Specdb::NmrOneD 139735 Specdb::NmrOneD 139736 Specdb::NmrOneD 139737 Specdb::NmrOneD 139738 Specdb::NmrOneD 139739 Specdb::NmrOneD 139740 Specdb::NmrOneD 139741 Specdb::NmrOneD 139742 Specdb::NmrOneD 139743 Specdb::NmrOneD 139744 Specdb::NmrOneD 139745 Specdb::NmrOneD 139746 Specdb::NmrOneD 139747 Specdb::NmrOneD 139748 Specdb::NmrOneD 139749 HMDB37261 #<Reference:0x000055ce31ed1fc0> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic 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