HDMBOA-Glc
PubChem CID: 25201130
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| Compound Synonyms | HDMBOA-Glc, 4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one, 113565-33-6, 4,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one, HDMBOA + O-Hex, CHEBI:189763 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Description | Constituent of the roots of Coix lachryma-joba (Job's tears) and from wheat and sweet corn (Zea mays). (R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside is found in many foods, some of which are cereals and cereal products, coffee and coffee products, tea, and alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one |
| Nih Violation | False |
| Class | Benzoxazines |
| Xlogp | -1.1 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Benzoxazinones |
| Molecular Formula | C16H21NO10 |
| Inchi Key | UOASSFRPBORTCT-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | (R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside, (R)-N-Methoxy-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-O-b-D-glucopyranoside, HDMBOA-Glc |
| Substituent Name | O-glycosyl compound, Glycosyl compound, Benzoxazinone, Benzomorpholine, Anisole, Alkyl aryl ether, Benzenoid, Oxazinane, Oxane, Monosaccharide, Saccharide, Secondary alcohol, Polyol, Carboxamide group, 1,2-diol, Oxacycle, Azacycle, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Organonitrogen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | HDMBOA-Glc |
| Kingdom | Organic compounds |
| Exact Mass | 387.117 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 387.117 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 387.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all