Showing Compound Card for Demethylphylloquinone (CDB005219)

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Record Information
Version1.0
Created at2020-04-17 19:21:16 UTC
Updated at2020-12-07 19:11:46 UTC
CannabisDB IDCDB005219
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDemethylphylloquinone
DescriptionDemethylphylloquinone, also known as PHNQ CPD, belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. Demethylphylloquinone is an extremely weak basic (essentially neutral) compound (based on its pKa). Demethylphylloquinone is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Phytyl-1,4-naphthoquinoneHMDB
PHNQ CPDHMDB
Chemical FormulaC30H44O2
Average Molecular Weight436.67
Monoisotopic Molecular Weight436.3341
IUPAC Name2-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
Traditional Name2-phytyl-1,4-naphthoquinone
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=CC(=O)C2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+
InChI KeyUDYIPZFWVJJQJF-NCELDCMTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentVitamin K compounds
Alternative Parents
Substituents
  • Diterpenoid
  • Naphthoquinone
  • Naphthalene
  • Aryl ketone
  • Quinone
  • Benzenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

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Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP8.719Not Available
Predicted Properties
PropertyValueSource
logP8.38ALOGPS
logP9.3ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity138.6 m³·mol⁻¹ChemAxon
Polarizability55.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDemethylphylloquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0233-6795300000-7a6ca802791095c75b2bSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0121900000-061cf4355574f815fa1f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-2896600000-bcc60c2219dcb728e0232017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-7691000000-8187b44ee558877fbfb22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-5e076a78b528950b1b1a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-98f555f8b0765e3511b02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2912500000-b50ac64bca329285875e2017-09-01View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0004649
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023391
KNApSAcK IDNot Available
Chemspider ID10128305
KEGG Compound IDC13309
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11954010
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available