precursor

Showing entry for 1,4-Naphtoquinone

Identification

PhytoHub ID
PHUB001667
Name
1,4-Naphtoquinone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
158.156
Monoisotopic Mass
158.036779433
Chemical Formula
C10H6O2
IUPAC Name
1,4-dihydronaphthalene-1,4-dione
InChI Key
FRASJONUBLZVQX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
SMILES
O=C1C=CC(=O)C2=CC=CC=C12
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.31e-01 g/l
LogS (ALOGPS)
-2.28
LogP (ALOGPS)
1.61
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
34.14
Refractivity
46.1832
Polarizability
15.434469621438204
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.110814647299563
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Naphthalenes
Super-class
Benzenoids
Sub-class
Naphthoquinones
Direct Parent Name
Naphthoquinones
Alternative Parent Names
["Aryl ketones", "Hydrocarbon derivatives", "Organic oxides", "Quinones"]
External Descriptor Annotations
["a small molecule", "naphthoquinone"]
Substituent Names
["Aromatic homopolycyclic compound", "Aryl ketone", "Hydrocarbon derivative", "Ketone", "Naphthoquinone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Quinone"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-c91d1d0c196a75db80992016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-7023e1d6ad6bb601f4af2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9800000000-704e8571b85c1e233d672016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-8ab4a16729cf8089e2232016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-8ab4a16729cf8089e2232016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2900000000-6c220c84a505df1ccf102016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-6d3211f5b01d2864ea9b2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-2f0324ec6d5eecc4a3332021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9800000000-2c096a2117fab889955c2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-3f5765b536b8e874a7de2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-3f5765b536b8e874a7de2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-6900000000-dee23989cd0e111e875b2021-10-12View 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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