Showing Compound Card for 1-Hydroxyanthraquinone (CDB005758)

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Record Information
Version1.0
Created at2020-04-27 16:52:47 UTC
Updated at2021-01-04 18:49:14 UTC
CannabisDB IDCDB005758
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Hydroxyanthraquinone
Description1-hydroxyanthraquinone or 1-hydroxyanthracene-9,10-dione is a hydroxylated derivative of anthraquinone. It belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. There are two isomers of hydroxyanthraquinone including 1-hydroxyanthraquinoneonly and 2-hydroxyanthraquinone. 1-hydroxyanthraquinone is also classified as a group of compounds known as hydroxyanthraquinones. hydroxyanthraquinone are compounds containing an anthraquinone that has been replaced one of its hydrogen atom (H) by a hydroxyl group (-OH). 1-hydroxyanthraquinone is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Hydroxy-9,10-anthraquinoneChEBI
1-Hydroxyanthra-9,10-quinoneChEBI
1-HydroxyanthrachinonChEBI
alpha-HydroxyanthraquinoneChEBI
HydroxyanthraquinoneChEBI
a-HydroxyanthraquinoneGenerator
Α-hydroxyanthraquinoneGenerator
Chemical FormulaC14H8O3
Average Molecular Weight224.22
Monoisotopic Molecular Weight224.0473
IUPAC Name1-hydroxy-9,10-dihydroanthracene-9,10-dione
Traditional Namehydroxyanthraquinone
CAS Registry Number129-43-1
SMILES
OC1=C2C(=O)C3=CC=CC=C3C(=O)C2=CC=C1
InChI Identifier
InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H
InChI KeyBTLXPCBPYBNQNR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • Anthraquinone
  • 9,10-anthraquinone
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Not 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
logP3.1ALOGPS
logP3.27ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)8.23ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.13 m³·mol⁻¹ChemAxon
Polarizability22.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Hydroxyanthraquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Hydroxyanthraquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2930000000-e64959deb8063e00d0eaSpectrum
Predicted GC-MS1-Hydroxyanthraquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Hydroxyanthraquinone, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - ESI-ITFT 15V, positivesplash10-0002-0900000000-9af5094327af628a2e6a2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT 15V, positivesplash10-0002-0910000000-dbf748bc9b1e438330a42020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-QFT 11V, positivesplash10-01ox-1930000000-4b6dcc20ff88f1d4d8e02020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-QFT 15V, positivesplash10-03dm-3910000000-42b4a5bd695c28aead0c2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-QFT 20V, positivesplash10-01ot-3900000000-49af2fc8b87689a600f62020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 15V, negativesplash10-00di-0090000000-9ad379bebb31573fadc62020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT 15V, negativesplash10-0002-0900000000-ddf16de3f05982cf9cb12020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT 15V, negativesplash10-00di-0090000000-98f18f4cc3ac9a0ee8a52020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-QFT 11V, negativesplash10-00di-0090000000-fb616991354f0c8941552020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-QFT 15V, negativesplash10-00di-0090000000-f1f376aa7b5688d269562020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-QFT 20V, negativesplash10-00di-0190000000-067730e1d4cc869e7c742020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-00di-0090000000-9ad379bebb31573fadc62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0002-0900000000-ddf16de3f05982cf9cb12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-0900000000-9af5094327af628a2e6a2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-6e780152a24475c1c19c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-21f1b4fbe1328084c0392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9460000000-bee2972a00244fbc803d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-d7306fc557e8af3f4f1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-d7306fc557e8af3f4f1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-4390000000-795b36e0af1c3c0e596c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-f5c6e480fa06974542db2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-f5c6e480fa06974542db2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-9600000000-7f83e90721e9bd24d32e2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-cc1f7fed32b902e0d2d62021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-cc1f7fed32b902e0d2d62021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00038191
Chemspider ID8198
KEGG Compound IDC02980
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxyanthraquinone
METLIN IDNot Available
PubChem Compound8512
PDB IDNot Available
ChEBI ID28877
References
General ReferencesNot Available