DIMBOA-Glc
PubChem CID: 4480305
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| Compound Synonyms | DIMBOA glucoside, DIMBOA-Glc, 4-hydroxy-7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one, DIMBOA-beta-D-glucoside, DIMBOA + O-Hex, CHEBI:168617, BCP31494 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from sweet corn (Zea mays). (R)-2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside is found in many foods, some of which are corn, fats and oils, common wheat, and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one |
| Nih Violation | False |
| Class | Benzoxazines |
| Xlogp | -1.6 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Benzoxazinones |
| Molecular Formula | C15H19NO10 |
| Inchi Key | WTGXAWKVZMQEDA-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | (R)-2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside, (R)-N-Hydroxy-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-O-b-D-glucopyranoside, DIMBOA-Glc |
| Substituent Name | O-glycosyl compound, Glycosyl compound, Benzoxazinone, Benzomorpholine, Anisole, Alkyl aryl ether, Benzenoid, Oxazinane, Oxane, Monosaccharide, Saccharide, Secondary alcohol, Polyol, Hydroxamic acid, 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 | DIMBOA-Glc |
| Kingdom | Organic compounds |
| Exact Mass | 373.101 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 373.101 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 373.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Smiles | COC1=CC2=C(C=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all