precursor

Showing entry for Pinosylvin

Identification

PhytoHub ID
PHUB000322
Name
Pinosylvin
Systematic Name
Not Available
Synonyms
  • 3,5-Dihydroxystilbene
  • Stilbene-3,5-diol
CAS Number
Not Available
Average Mass
212.248
Monoisotopic Mass
212.083729626
Chemical Formula
C14H12O2
IUPAC Name
5-[(1E)-2-phenylethenyl]benzene-1,3-diol
InChI Key
YCVPRTHEGLPYPB-VOTSOKGWSA-N
InChI Identifier
InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
SMILES
OC1=CC(\C=C\C2=CC=CC=C2)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.81e-02 g/l
LogS (ALOGPS)
-3.65
LogP (ALOGPS)
3.28
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
65.47460000000001
Polarizability
23.503373573646886
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.178025722248195
pKa (strongest acidic)
8.657352552168394
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Stilbenes
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Stilbenes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Organooxygen compounds", "Resorcinols", "Styrenes"]
External Descriptor Annotations
["Diphenyl ethers, biphenyls, dibenzyls and stilbenes", "Stilbenes", "pinosylvin"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol", "Stilbene", "Styrene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-1950000000-fac5643fe8b09bbc11282017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0190000000-270584687f920cebf4132017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0690000000-e1a47958387c6d34e58d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-3900000000-fbafa88fc9263215b47a2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-0e7729e71983b52810e52017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0190000000-3d6c47aeb5389bd3b9f92017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02bf-3920000000-f27583e839ba2fcd40652017-06-28View Spectrum

Food Sources

NameGroup
GrapeFruit, Berries PublicationsShow
PeanutNuts PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pinosylvin Resveratrol (trans-)ratplasmahost metabolismNot AvailableNot AvailableNot AvailableC14H12O3228.078644246 Publications
Pinosylvin Resveratrol (cis-)ratplasmahost metabolismNot AvailableNot AvailableNot AvailableC14H12O3228.078644246 Publications
Pinosylvin Pinosylvin-glucuronideratplasmahost metabolismNot AvailableNot AvailableNot AvailableC20H20O8 388.1158 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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