1.0
2019-08-26 16:59:33 UTC
2019-11-26 03:24:12 UTC
FDB093477
DIBOA dihexose
C21H29NO15
535.455
535.153719238
2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-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}-4-hydroxy-2H-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(O)C(O)C3O)[C@H]1O)O2
InChI=1S/C21H29NO15/c1-32-7-2-3-8-9(4-7)33-21(18(30)22(8)31)37-20-16(29)17(13(26)11(6-24)35-20)36-19-15(28)14(27)12(25)10(5-23)34-19/h2-4,10-17,19-21,23-29,31H,5-6H2,1H3/t10?,11-,12?,13-,14?,15?,16-,17+,19?,20+,21-/m1/s1
MPXXIXSHUUWHJH-ZPHUSMHHSA-N
logp
-1.70
logs
-0.97
solubility
5.46e+01 g/l
logp
-3.4
pka_strongest_acidic
7.9
pka_strongest_basic
-3
iupac
2-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
average_mass
535.455
mono_mass
535.153719238
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(O)C(O)C3O)[C@H]1O)O2
formula
C21H29NO15
inchi
InChI=1S/C21H29NO15/c1-32-7-2-3-8-9(4-7)33-21(18(30)22(8)31)37-20-16(29)17(13(26)11(6-24)35-20)36-19-15(28)14(27)12(25)10(5-23)34-19/h2-4,10-17,19-21,23-29,31H,5-6H2,1H3/t10?,11-,12?,13-,14?,15?,16-,17+,19?,20+,21-/m1/s1
inchikey
MPXXIXSHUUWHJH-ZPHUSMHHSA-N
polar_surface_area
228.3
refractivity
106.83
polarizability
47.17
rotatable_bond_count
6
acceptor_count
14
donor_count
8
physiological_charge
0
formal_charge
0
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