1.0 2019-08-26 16:59:41 UTC 2019-11-26 03:24:12 UTC FDB093480 HBOA trihexose C8H15NO2 157.213 157.110278727 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]-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]-2,4-dihydro-1,4-benzoxazin-3-one C[N+]1(C)CCCCC1C([O-])=O InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3 XULZWQRXYTVUTE-UHFFFAOYSA-N logp -1.99 ALOGPS logs -0.86 ALOGPS solubility 9.03e+01 g/l ALOGPS logp -4.8 ChemAxon pka_strongest_acidic 10.78 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]-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon average_mass 157.213 ChemAxon mono_mass 157.110278727 ChemAxon smiles C[N+]1(C)CCCCC1C([O-])=O ChemAxon formula C8H15NO2 ChemAxon inchi InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3 ChemAxon inchikey XULZWQRXYTVUTE-UHFFFAOYSA-N ChemAxon polar_surface_area 296.01 ChemAxon refractivity 139.26 ChemAxon polarizability 61.3 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 18 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