metabolite

Showing entry for Caffeoyl-o-quinone

Identification

PhytoHub ID
PHUB002604
Name
Caffeoyl-o-quinone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
178.143
Monoisotopic Mass
178.026608673
Chemical Formula
C9H6O4
IUPAC Name
(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid
InChI Key
QPYQKHOKNCVKGE-RQOWECAXSA-N
InChI Identifier
InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2-
SMILES
OC(=O)\C=C/C1=CC(=O)C(=O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.72e-01 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
0.89
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
71.44
Refractivity
47.4217
Polarizability
16.205911054305844
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-9.022493000125685
pKa (strongest acidic)
3.8868031393327076
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Phenolic acid metabolites
Sub-class
Cinnamic acids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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