1.0 2019-08-26 16:59:58 UTC 2019-11-26 03:24:12 UTC FDB093487 DIBOA trihexose C17H14O8 346.291 346.068867411 2-[(4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 2-[(4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-2H-1,4-benzoxazin-3-one COC1=CC(=CC(OC)=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 UZMAPBJVXOGOFT-UHFFFAOYSA-N logp -1.97 ALOGPS logs -1.01 ALOGPS solubility 6.58e+01 g/l ALOGPS logp -5.2 ChemAxon pka_strongest_acidic 7.9 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon average_mass 346.291 ChemAxon mono_mass 346.068867411 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 ChemAxon formula C17H14O8 ChemAxon inchi InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 ChemAxon inchikey UZMAPBJVXOGOFT-UHFFFAOYSA-N ChemAxon polar_surface_area 307.45 ChemAxon refractivity 139.25 ChemAxon polarizability 62.12 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949