Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:29:12 UTC
Update Date2022-03-07 02:55:15 UTC
HMDB IDHMDB0037246
Secondary Accession Numbers
  • HMDB37246
Metabolite Identification
Common NameMyrigalon B
DescriptionMyrigalon B belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, myrigalon b is considered to be a flavonoid. Myrigalon B has been detected, but not quantified in, herbs and spices. This could make myrigalon b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myrigalon B.
Structure
Data?1563862999
Synonyms
ValueSource
1-(2,6-Dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenyl-1-propanoneHMDB
2',6'-Dihydroxy-4'-methoxy-3',5'-dimethyldihydrochalconeHMDB, MeSH
Myrigalone bMeSH
Chemical FormulaC18H20O4
Average Molecular Weight300.349
Monoisotopic Molecular Weight300.136159128
IUPAC Name1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one
Traditional Namemyrigalon B
CAS Registry Number34328-55-7
SMILES
COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C
InChI Identifier
InChI=1S/C18H20O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3
InChI KeySGSWJLOWQDDBPP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxy-dihydrochalcones
Alternative Parents
Substituents
  • 2'-hydroxy-dihydrochalcone
  • Cinnamylphenol
  • Alkyl-phenylketone
  • Butyrophenone
  • Methoxyphenol
  • Phenylketone
  • Xylenol
  • Phenoxy compound
  • Benzoyl
  • O-cresol
  • P-cresol
  • Phenol ether
  • Xylene
  • Methoxybenzene
  • Aryl alkyl ketone
  • Aryl ketone
  • M-xylene
  • Anisole
  • Resorcinol
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point121 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.71 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP3.3ALOGPS
logP5.37ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.74ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.29 m³·mol⁻¹ChemAxon
Polarizability32.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+172.33631661259
DarkChem[M-H]-168.20431661259
DeepCCS[M+H]+169.01930932474
DeepCCS[M-H]-166.66130932474
DeepCCS[M-2H]-200.2230932474
DeepCCS[M+Na]+175.44730932474
AllCCS[M+H]+171.932859911
AllCCS[M+H-H2O]+168.432859911
AllCCS[M+NH4]+175.232859911
AllCCS[M+Na]+176.232859911
AllCCS[M-H]-175.132859911
AllCCS[M+Na-2H]-174.932859911
AllCCS[M+HCOO]-174.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Myrigalon BCOC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C3499.3Standard polar33892256
Myrigalon BCOC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C2411.9Standard non polar33892256
Myrigalon BCOC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C2502.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Myrigalon B,1TMS,isomer #1COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1C2434.6Semi standard non polar33892256
Myrigalon B,2TMS,isomer #1COC1=C(C)C(O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1C2550.4Semi standard non polar33892256
Myrigalon B,1TBDMS,isomer #1COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1C2673.3Semi standard non polar33892256
Myrigalon B,2TBDMS,isomer #1COC1=C(C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1C2979.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Myrigalon B GC-MS (Non-derivatized) - 70eV, Positivesplash10-052e-5930000000-6249ecf03b7553738cc62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myrigalon B GC-MS (2 TMS) - 70eV, Positivesplash10-005c-9818600000-9e7cadea6474b4b55a8c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myrigalon B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Myrigalon B 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 - Myrigalon B 10V, Positive-QTOFsplash10-0udi-0339000000-bb0de8c93fd4f100d5b92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 20V, Positive-QTOFsplash10-0005-2921000000-1eb7bb753e7149fbc5122016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 40V, Positive-QTOFsplash10-00mo-2900000000-7c1a1a66c01e8e1dad772016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 10V, Negative-QTOFsplash10-0002-0290000000-b11630d0fa1eeaec07e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 20V, Negative-QTOFsplash10-0gc1-0940000000-94a8623bf1f3cb87790d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 40V, Negative-QTOFsplash10-0006-6910000000-df076405ecc85bbd26ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 10V, Negative-QTOFsplash10-0002-0090000000-777c6adb89098858834e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 20V, Negative-QTOFsplash10-00kr-1950000000-5924c1cad1e80b76edaa2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 40V, Negative-QTOFsplash10-004i-9640000000-dfe528ce98dd06959c392021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 10V, Positive-QTOFsplash10-0udi-0319000000-6c405f77a92da18de79f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 20V, Positive-QTOFsplash10-0fr5-1902000000-e2abe8c88a5b058828d42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Myrigalon B 40V, Positive-QTOFsplash10-0aov-2910000000-da9a9a8c094051cd4dd22021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016257
KNApSAcK IDC00007997
Chemspider ID8261706
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10086169
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1859511
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.. .