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Record Information
Version2.0
Created at2024-09-11 09:56:54 UTC
Updated at2024-09-11 09:56:54 UTC
NP-MRD IDNP0337234
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol
Description(Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol has been detected, but not quantified in, nuts. This could make (Z,Z)-2-methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol a potential biomarker for the consumption of these foods.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H32O2
Average Mass328.4883 Da
Monoisotopic Mass328.24023 Da
IUPAC Name2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol
Traditional Name2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol
CAS Registry NumberNot Available
SMILES
CC1=C(O)C=C(CCCCCCC\C=C/C\C=C\CC=C)C=C1O
InChI Identifier
InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5+,9-8-
InChI KeyUKMBKJYRCZVQFL-NKEWZBFXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • O-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP7.39ALOGPS
logP7.59ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity106.79 m³·mol⁻¹ChemAxon
Polarizability40.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038908
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018372
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752490
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available