Showing Compound Card for 2-Methyl-6-phytylhydroquinone (CDB005053)

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Record Information
Version1.0
Created at2020-04-17 19:04:34 UTC
Updated at2020-12-07 19:11:29 UTC
CannabisDB IDCDB005053
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methyl-6-phytylhydroquinone
Description(R,R)-2-methyl-6-phytylhydroquinone, also known as 2-methyl-6-phytyl-1,4-benzene-1,4-diol or 6-phytyltoluquinol, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units (R,R)-2-methyl-6-phytylhydroquinone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-6-phytylhydroquinone is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R,R)-2-Methyl-6-phytylquinolChEBI
2-Methyl-6-phytyl-1,4-benzene-1,4-diolChEBI
6-PhytyltoluquinolChEBI
2-Methyl-6-phytyl-1,4-benzoquinolHMDB
2-Methyl-6-phytyl-1,4-hydroquinoneHMDB
2-Methyl-6-phytylbenzene-1,4-diolHMDB
2-Methyl-6-phytylquinolHMDB
MPBQHMDB
Chemical FormulaC27H46O2
Average Molecular Weight402.66
Monoisotopic Molecular Weight402.3498
IUPAC Name2-methyl-6-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol
Traditional Name2-methyl-6-phytylquinol
CAS Registry Number75513-85-8
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=CC(O)=C1
InChI Identifier
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1
InChI KeyGTWCNYRFOZKWTL-UOFXASEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Prenylbenzoquinol
  • O-cresol
  • M-cresol
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.58ALOGPS
logP9.8ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity128.16 m³·mol⁻¹ChemAxon
Polarizability52.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methyl-6-phytylhydroquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-6-phytylhydroquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-6-phytylhydroquinone, 2 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-6-phytylhydroquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-6-phytylhydroquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0333900000-e1cef6da314a31925a462019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05pa-4983100000-117eed532cfa0203b4b92019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9885000000-986610d4a66b0022965f2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-e78444e8749e7b626c132019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0003900000-c37a2e1279a4cbb8f1f22019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-3319000000-044959d324410a8121d22019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-079f76b4d985e4b92c9d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-0914700000-589da17035a7b7a304ea2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1905000000-9801817b8698191f4f472021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1632900000-3df518199b83e2944b002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5i-3902000000-697efa354199f64c4aa22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05gr-6901000000-515f56138553d09510522021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0038959
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018442
KNApSAcK IDC00007590
Chemspider ID30785732
KEGG Compound IDNot Available
BioCyc IDMPBQ
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71768135
PDB IDNot Available
ChEBI ID75920
References
General ReferencesNot Available