1.0
2019-08-26 16:59:31 UTC
2019-11-26 03:24:12 UTC
FDB093476
DIMBOA hexose
C15H19NO10
373.314
373.100895816
4-hydroxy-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one
dimboa-glucoside
COC1=CC2=C(C=C1)N(O)C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2
InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1
WTGXAWKVZMQEDA-XGHDNVSXSA-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
Acetals
Alkyl aryl ethers
Anisoles
Azacyclic compounds
Benzomorpholines
Benzoxazinones
Carbonyl compounds
Hexoses
Hydrocarbon derivatives
Hydroxamic acids
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Oxacyclic compounds
Oxanes
Polyols
Primary alcohols
Secondary alcohols
Acetal
Alcohol
Alkyl aryl ether
Anisole
Aromatic heteropolycyclic compound
Azacycle
Benzenoid
Benzomorpholine
Benzoxazine
Benzoxazinone
Carbonyl group
Carboxylic acid derivative
Ether
Hexose monosaccharide
Hydrocarbon derivative
Hydroxamic acid
Monosaccharide
O-glycosyl compound
Organic nitrogen compound
Organic oxide
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Oxacycle
Oxane
Oxazinane
Polyol
Primary alcohol
Secondary alcohol
benzoxazine
beta-D-glucoside
cyclic hydroxamic acid
logp
-1.16
logs
-1.31
solubility
1.84e+01 g/l
logp
-1.8
pka_strongest_acidic
7.85
pka_strongest_basic
-3
iupac
4-hydroxy-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one
average_mass
373.314
mono_mass
373.100895816
smiles
COC1=CC2=C(C=C1)N(O)C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2
formula
C15H19NO10
inchi
InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1
inchikey
WTGXAWKVZMQEDA-XGHDNVSXSA-N
polar_surface_area
158.38
refractivity
80.88
polarizability
34.42
rotatable_bond_count
4
acceptor_count
10
donor_count
5
physiological_charge
0
formal_charge
0
Specdb::MsMs
1232401
Specdb::MsMs
1232402
Specdb::MsMs
1232403
Specdb::MsMs
1347928
Specdb::MsMs
1347929
Specdb::MsMs
1347930
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