1.0 2019-08-26 16:59:36 UTC 2019-11-26 03:24:12 UTC FDB093478 HMBOA dihexose C27H39NO20 697.596 697.20654266 2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-methoxy-2,4-dihydro-1,4-benzoxazin-3-one COC1=CC2=C(C=C1)N(O)C(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)[C@H]1O)O2 InChI=1S/C27H39NO20/c1-41-8-2-3-9-10(4-8)42-27(23(39)28(9)40)48-26-20(38)22(15(33)12(6-30)44-26)47-25-19(37)17(35)21(13(7-31)45-25)46-24-18(36)16(34)14(32)11(5-29)43-24/h2-4,11-22,24-27,29-38,40H,5-7H2,1H3/t11?,12-,13?,14?,15-,16?,17?,18?,19?,20-,21?,22+,24?,25?,26+,27-/m1/s1 HZZBJPDCIZYCHA-GOEQCPIOSA-N logp -1.63 ALOGPS logs -0.97 ALOGPS solubility 5.60e+01 g/l ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 10.99 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one ChemAxon average_mass 697.596 ChemAxon mono_mass 697.20654266 ChemAxon smiles COC1=CC2=C(C=C1)N(O)C(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)[C@H]1O)O2 ChemAxon formula C27H39NO20 ChemAxon inchi InChI=1S/C27H39NO20/c1-41-8-2-3-9-10(4-8)42-27(23(39)28(9)40)48-26-20(38)22(15(33)12(6-30)44-26)47-25-19(37)17(35)21(13(7-31)45-25)46-24-18(36)16(34)14(32)11(5-29)43-24/h2-4,11-22,24-27,29-38,40H,5-7H2,1H3/t11?,12-,13?,14?,15-,16?,17?,18?,19?,20-,21?,22+,24?,25?,26+,27-/m1/s1 ChemAxon inchikey HZZBJPDCIZYCHA-GOEQCPIOSA-N ChemAxon polar_surface_area 226.09 ChemAxon refractivity 113.31 ChemAxon polarizability 49.33 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 8 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