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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:56 UTC
Update Date2022-03-07 02:53:05 UTC
HMDB IDHMDB0031704
Secondary Accession Numbers
  • HMDB31704
Metabolite Identification
Common NameDanielone
DescriptionDanielone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Danielone has been detected, but not quantified in, fruits and papayas (Carica papaya). This could make danielone a potential biomarker for the consumption of these foods. Danielone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Danielone.
Structure
Data?1563862159
Synonyms
ValueSource
2,4'-Dihydroxy-3',5'-dimethoxyacetophenoneChEBI
3',5'-Dimethoxy-4'-hydroxy-(2-hydroxy)acetophenoneChEBI
2-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-ethanoneHMDB
a-HydroxyacetosyringoneHMDB
Chemical FormulaC10H12O5
Average Molecular Weight212.1993
Monoisotopic Molecular Weight212.068473494
IUPAC Name2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one
Traditional Namedanielone
CAS Registry Number90426-22-5
SMILES
COC1=CC(=CC(OC)=C1O)C(=O)CO
InChI Identifier
InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3
InChI KeyZTBAPEIDNUHRNC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Benzoyl
  • Methoxybenzene
  • Aryl alkyl ketone
  • Phenol ether
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-hydroxy ketone
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point145 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility415700 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.78 g/LALOGPS
logP0.63ALOGPS
logP0.095ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)7.62ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.07 m³·mol⁻¹ChemAxon
Polarizability20.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.29531661259
DarkChem[M-H]-148.06331661259
DeepCCS[M+H]+143.46130932474
DeepCCS[M-H]-140.99330932474
DeepCCS[M-2H]-176.34930932474
DeepCCS[M+Na]+151.84530932474
AllCCS[M+H]+146.532859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+150.232859911
AllCCS[M+Na]+151.332859911
AllCCS[M-H]-145.132859911
AllCCS[M+Na-2H]-145.732859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DanieloneCOC1=CC(=CC(OC)=C1O)C(=O)CO3068.8Standard polar33892256
DanieloneCOC1=CC(=CC(OC)=C1O)C(=O)CO1792.4Standard non polar33892256
DanieloneCOC1=CC(=CC(OC)=C1O)C(=O)CO1918.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Danielone,1TMS,isomer #1COC1=CC(C(=O)CO)=CC(OC)=C1O[Si](C)(C)C1943.3Semi standard non polar33892256
Danielone,1TMS,isomer #2COC1=CC(C(=O)CO[Si](C)(C)C)=CC(OC)=C1O2000.7Semi standard non polar33892256
Danielone,2TMS,isomer #1COC1=CC(C(=O)CO[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C2007.2Semi standard non polar33892256
Danielone,1TBDMS,isomer #1COC1=CC(C(=O)CO)=CC(OC)=C1O[Si](C)(C)C(C)(C)C2214.3Semi standard non polar33892256
Danielone,1TBDMS,isomer #2COC1=CC(C(=O)CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O2261.3Semi standard non polar33892256
Danielone,2TBDMS,isomer #1COC1=CC(C(=O)CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C2489.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Danielone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-1900000000-bc398ebf9e0d908c37fc2017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Danielone GC-MS (2 TMS) - 70eV, Positivesplash10-0ukc-9373000000-7046746fcd9d836cb9f22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Danielone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Danielone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 10V, Positive-QTOFsplash10-03di-0390000000-32c8d545f96f52e41fa62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 20V, Positive-QTOFsplash10-03e9-1960000000-687863f53be8f6d901e22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 40V, Positive-QTOFsplash10-001r-2900000000-90faea6b8d2fef8da0972016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 10V, Negative-QTOFsplash10-03di-0290000000-959e402c61ec2c18b6522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 20V, Negative-QTOFsplash10-03e9-1930000000-e2c1aee01f9cdd54afe52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 40V, Negative-QTOFsplash10-052r-5900000000-685e14c8ff1192ac90e72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 10V, Positive-QTOFsplash10-03di-0960000000-949016735303769c74252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 20V, Positive-QTOFsplash10-03di-3790000000-80a6817b0c0d3e2345ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 40V, Positive-QTOFsplash10-056r-8900000000-811623073d4adf73f5342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 10V, Negative-QTOFsplash10-03di-0190000000-b30fd73f0c9e8d79ab172021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 20V, Negative-QTOFsplash10-003i-2900000000-acf70e1fc374845eaae72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Danielone 40V, Negative-QTOFsplash10-0a4i-9110000000-71cab293925d9938c0eb2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008367
KNApSAcK IDC00002692
Chemspider ID128934
KEGG Compound IDC10674
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDanielone
METLIN IDNot Available
PubChem Compound146167
PDB IDNot Available
ChEBI ID4316
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1827521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .