| Common Name |
2,6-Dimethoxy-1,4-benzoquinone
| Description |
2,6-Dimethoxy-1,4-benzoquinone is found in common wheat. 2,6-Dimethoxy-1,4-benzoquinone is a constituent of bark of Phyllostachys heterocycla var. pubescens (moso bamboo).2,6-Dimethoxy-1,4-benzoquinone belongs to the family of Benzoquinones. These are organic compounds containing a benzene fused to a quinone (cyclohexa-2,5-diene-1,4-dione).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29673 (2,6-Dimethoxy-1,4-benzoquinone)
| Synonyms |
| Value |
Source |
2,6-Dimetoxy-P-benzoquinoneKegg
2, 6-Dimethoxy-1,4-benzoquinoneHMDB
2, 6-Dimethoxy-P-benzoquinoneHMDB
2, 6-DimethoxyquinoneHMDB
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy- (9ci)HMDB
2,6-Dimethoxy-2,5-cyclohexadiene-1,4-dioneHMDB
2,6-Dimethoxy-P-benzoquinoneHMDB
2,6-Dimethoxy-P-quinoneHMDB
2,6-dimethoxybenzo-1,4-QuinoneHMDB
2,6-DimethoxybenzoquinoneHMDB
2,6-DimethoxyquinoneHMDB
2,6-Dimethoxysemiquinone anionsHMDB
2,6-Dimethoxysemiquinone radicalsHMDB
DMBQHMDB
Ghl.PD_Mitscher_leg0.4HMDB
| Chemical Formlia |
C8H8O4
| Average Molecliar Weight |
168.1467
| Monoisotopic Molecliar Weight |
168.042258744
| IUPAC Name |
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
| Traditional Name |
2,6-dimethoxy-1,4-benzoquinone
| CAS Registry Number |
530-55-2
| SMILES |
COC1=CC(=O)C=C(OC)C1=O
| InChI Identifier |
InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
| InChI Key |
OLBNOBQOQZRLMP-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic oxygen compounds
| Sub Class |
Organooxygen compounds
| Direct Parent |
P-benzoquinones
| Alternative Parents |
Vinylogous esters
Organic oxides
Hydrocarbon derivatives
| Substituents |
P-benzoquinone
Vinylogous ester
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound
| Molecliar Framework |
Aliphatic homomonocyclic compounds
| External Descriptors |
benzoquinones (CHEBI:27651 )
| 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 Point252 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.06Not Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility7.05 mg/mLALOGPS
logP0.36ALOGPS
logP0.21ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.47 m3·mol-1ChemAxon
Polarizability15.54 Å3ChemAxon
Number of Rings1ChemAxon
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, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| 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 |
FDB000858
| KNApSAcK ID |
C00000258
| Chemspider ID |
61560
| KEGG Compound ID |
C10331
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29673
| Metagene Link |
HMDB29673
| METLIN ID |
Not Available
| PubChem Compound |
68262
| PDB ID |
KIA
| ChEBI ID |
544013
Product: GSK137647A
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: 23682121