DIBOA-Glc
PubChem CID: 58114415
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| Compound Synonyms | DIBOA-Glc, DIBOA-glucoside, GDIMBOA, 4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one, 155835-54-4, DIBOA + O-Hex, SCHEMBL12903956, CHEBI:168283, FGA83554, 2-(2,4-dihydroxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose, 2H-1,4-Benzoxazin-3(4H)-one, 2-(beta-D-glucopyranosyloxy)-4-hydroxy- |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | OUSLYTBGQGKTME-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-(2,4-dihydroxy-1,4-benzoxazin-3-one)-beta-D-glucopyranose, DIBOA-Glc, Diboa-glucoside, GDIMBOA |
| Heavy Atom Count | 24.0 |
| Compound Name | DIBOA-Glc |
| Description | Isolated from seedlings of rye (Secale cereale), and sweet corn (Zea mays) and seeds of Acanthus mollis. DIBOA-Glc is found in many foods, some of which are rye, fats and oils, corn, and cereals and cereal products. |
| Exact Mass | 343.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.09 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 343.29 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2 |
| Smiles | C1=CC=C2C(=C1)N(C(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O)O |
| Xlogp | -1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C14H17NO9 |
- 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