HMBOA-Glc
PubChem CID: 77195052
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| Compound Synonyms | HMBOA-Glc, 2-Gmbo, 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one, HMBOA + O-Hex, CHEBI:192867, BCP31429, 2-Gmbo, HMBOA beta-D-glucoside, 2-O-Glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Description | Constituent of the roots of Coix lachryma-jobi (Job's tears). (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside is found in many foods, some of which are coffee and coffee products, corn, alcoholic beverages, and tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one |
| Nih Violation | False |
| Class | Carbohydrates and carbohydrate conjugates |
| Xlogp | -1.3 |
| Superclass | Organooxygen compounds |
| Is Pains | False |
| Subclass | Glycosyl compounds |
| Molecular Formula | C15H19NO9 |
| Inchi Key | PMBZSEOAOIYRMW-UHFFFAOYSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside, (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-O-b-D-glucopyranoside, 2-Gmbo, 2-O-Glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one, HMBOA-Glc |
| Substituent Name | O-glycosyl compound, Benzoxazine, Anisole, Alkyl aryl ether, Benzenoid, Oxane, Monosaccharide, Cyclic carboximidic acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Azacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organonitrogen compound, Alcohol, Aromatic heteropolycyclic compound |
| Compound Name | HMBOA-Glc |
| Kingdom | Organic compounds |
| Exact Mass | 357.106 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 357.106 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 357.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21) |
| Smiles | COC1=CC2=C(C=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | O-glycosyl compounds |
- 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