metabolite

Showing entry for 3,4-Dihydroxystyrene

Identification

PhytoHub ID
PHUB002603
Name
3,4-Dihydroxystyrene
Systematic Name
Not Available
Synonyms
  • 4-Ethenylbenzene-1,2-diol
  • 4-Vinylcatechol
CAS Number
6053-02-7
Average Mass
136.15
Monoisotopic Mass
136.052429498
Chemical Formula
C8H8O2
IUPAC Name
4-ethenylbenzene-1,2-diol
InChI Key
FBTSUTGMWBDAAC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2
SMILES
OC1=CC=C(C=C)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.53e+01 g/l
LogS (ALOGPS)
-0.95
LogP (ALOGPS)
1.82
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
40.46
Refractivity
39.70609999999999
Polarizability
14.039555103039959
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.274234587487387
pKa (strongest acidic)
9.304353276358334
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
Benzoic and hippuric acids

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-79d4f66c81946dfda8262019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-3e7a4a5d9df81640dc522019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fba-9000000000-56f928fffdd13f761a1a2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-da56f12aac52189d54c62019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-6588865826e60e0cc4612019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-9800000000-2f95b1261b003b1cac452019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-85183aae6dd12de03af02021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-c9b3961c71427fe112952021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9000000000-8316795be2ece23456c02021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-dcd4815cc451ffc418cc2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00n0-5900000000-4008a01d85cc92ec057d2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9000000000-3781f20b22db85196e4b2021-09-24View Spectrum

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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