| Common Name |
Blepharin
| Description |
Blepharin is found in cereals and cereal products. Blepharin is a glycoside from seedlings of rye and sweet corn (Zea mays) Blepharin belongs to the family of O-glycosyl Compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29344 (Blepharin)
| Synonyms |
| Value |
Source |
(+)-BlepharinHMDB
HBOA-GLCHMDB
| Chemical Formlia |
C14H17NO8
| Average Molecliar Weight |
327.2867
| Monoisotopic Molecliar Weight |
327.095416525
| IUPAC Name |
2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one
| Traditional Name |
2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one
| CAS Registry Number |
27625-86-1
| SMILES |
OCC1OC(OC2OC3=CC=CC=C3NC2=O)C(O)C(O)C1O
| InChI Identifier |
InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20)
| InChI Key |
PYQSUTLVBSTCSK-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities 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.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
O-glycosyl compounds
| Alternative Parents |
Hexoses
Benzoxazines
Oxanes
Benzenoids
Cyclic carboximidic acids
Secondary alcohols
Propargyl-type 1,3-dipolar organic compounds
Polyols
Oxacyclic compounds
Azacyclic compounds
Acetals
Primary alcohols
Organopnictogen compounds
Organonitrogen compounds
Hydrocarbon derivatives
| Substituents |
Hexose monosaccharide
O-glycosyl compound
Benzoxazine
Monosaccharide
Oxane
Benzenoid
Cyclic carboximidic acid
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Acetal
Polyol
Azacycle
Oxacycle
Organic 1,3-dipolar compound
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point226 – 227 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility79.3 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.3ChemAxon
logS-0.62ALOGPS
pKa (Strongest Acidic)10.8ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area137.71 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity74.44 m3·mol-1ChemAxon
Polarizability31.03 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-02t9-0903000000-6d985b6b680a003be018View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-014i-1901000000-72a519b4b9229fd1dd00View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0f6x-9800000000-e8bc709f4a18db143379View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0400-1903000000-e974c6748246132a2531View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-03xr-2901000000-e3d6a4d769c51829ccdcView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0006-9400000000-a21c8eaf678dcfce81c1View in MoNA
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000405
| KNApSAcK ID |
C00036821
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29344
| Metagene Link |
HMDB29344
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: GNE-3511
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 16467527
