precursor

Showing entry for 2,6-Dimethoxybenzoquinone

Identification

PhytoHub ID
PHUB001668
Name
2,6-Dimethoxybenzoquinone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
168.148
Monoisotopic Mass
168.042258738
Chemical Formula
C8H8O4
IUPAC Name
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
InChI Key
OLBNOBQOQZRLMP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
SMILES
COC1=CC(=O)C=C(OC)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.05e+00 g/l
LogS (ALOGPS)
-1.38
LogP (ALOGPS)
0.36
Hydrogen Acceptors
4
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
52.6
Refractivity
44.466
Polarizability
15.543393388233984
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.6529514732610515
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbonyl compounds
Direct Parent Name
P-benzoquinones
Alternative Parent Names
["Hydrocarbon derivatives", "Organic oxides", "Vinylogous esters"]
External Descriptor Annotations
["benzoquinones"]
Substituent Names
["Aliphatic homomonocyclic compound", "Hydrocarbon derivative", "Organic oxide", "P-benzoquinone", "Vinylogous ester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-d4f01c77fdc0297d81182016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-6e32a3d9f4b7cdb957fc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9600000000-d5725919e940627769932016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-2465b4da8838c4c61cc32016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-5fcc8e0ae08d407017a92016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-7900000000-80fd932a3585df0b512a2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-f95c25c23dba001bba7b2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-3900000000-b257d968c303e5abb1062021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-13b511af9b51cff603612021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-930f9ca2cc854ecca14e2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-fdb500a379becee68e5c2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-4900000000-4c9648cf6476bd4814432021-09-24View Spectrum

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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