Showing Compound Card for 3,5-Dihydroxyanisole (CDB005073)

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Record Information
Version1.0
Created at2020-04-17 19:06:38 UTC
Updated at2020-11-18 16:39:17 UTC
CannabisDB IDCDB005073
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,5-Dihydroxyanisole
Description5-methoxybenzene-1,3-diol, also known as 3,5-dihydroxyanisole or 5-methoxyresorcinol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 5-methoxybenzene-1,3-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 5-methoxybenzene-1,3-diol has been detected, but not quantified in, several different foods, such as annual wild rices, prairie turnips, thistles, grapefruit/pummelo hybrids, and pecan nuts. This could make 5-methoxybenzene-1,3-diol a potential biomarker for the consumption of these foods. 3,5-Dihydroxyanisole is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5-DihydroxyanisoleChEBI
5-MethoxyresorcinolChEBI
FlamenolumChEBI
Phloroglucinol monomethyl etherChEBI
1,3-Dihydroxy-5-methoxybenzeneHMDB
1-Methoxy-3,5-benzenediolHMDB
3-Hydroxy-5-methoxyphenolHMDB
5-Methoxy-1,3-benzenediolHMDB
5-Methoxybenzene-1,3-diolHMDB
FlamenolHMDB
MonomethylphloroglucinolHMDB
O-MethylphloroglucinolHMDB
Chemical FormulaC7H8O3
Average Molecular Weight140.14
Monoisotopic Molecular Weight140.0473
IUPAC Name5-methoxybenzene-1,3-diol
Traditional Name3,5-dihydroxyanisole
CAS Registry Number2174-64-3
SMILES
COC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
InChI KeyHDVRLUFGYQYLFJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Resorcinol
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

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
logP0.63ALOGPS
logP1.21ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)9.23ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.48 m³·mol⁻¹ChemAxon
Polarizability13.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,5-Dihydroxyanisole, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02mi-3290000000-e6badc3df058af4c9447Spectrum
Predicted GC-MS3,5-Dihydroxyanisole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-0900000000-8b17193ee9c420df491cSpectrum
Predicted GC-MS3,5-Dihydroxyanisole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-c08fc4f91c6bb54d8c0b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-81888d3f003071f2075d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vo-9800000000-caaf826ab9546baa21682016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-d58cc2291bedc48b835c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1900000000-59f5a7dfc17a60818ad62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9400000000-efff12b14164304096a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-eec81e633768bd73c5272021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-7a9a5658af0127f1e0442021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d4878cfbe89e6812eec42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-876efd290e4df926cd0c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-7900000000-679a073b31df5a3c4f242021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9000000000-ddd3436f828ec8686f822021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0132905
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030389
KNApSAcK IDNot Available
Chemspider ID64709
KEGG Compound IDNot Available
BioCyc IDCPD-9494
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71648
PDB IDNot Available
ChEBI ID136806
References
General ReferencesNot Available