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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 05:28:06 UTC
Update Date2021-09-23 05:28:06 UTC
HMDB IDHMDB0301987
Secondary Accession NumbersNone
Metabolite Identification
Common NameXanthoangelol G
DescriptionXanthoangelol g is a member of the class of compounds known as 3-prenylated chalcones. 3-prenylated chalcones are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, xanthoangelol g is considered to be a flavonoid lipid molecule. Xanthoangelol g is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol g can be found in angelica, which makes xanthoangelol g a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H30O5
Average Molecular Weight422.5134
Monoisotopic Molecular Weight422.20932407
IUPAC Name(2E)-1-{2-hydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-4-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
Traditional Namexanthoangelol G
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1C\C=C(/C)CCC(O)C(C)=C
InChI Identifier
InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+
InChI KeyNYGYGFOLOACYGB-NKUGMWFWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent3-prenylated chalcones
Alternative Parents
Substituents
  • 3-prenylated chalcone
  • 2'-hydroxychalcone
  • Cinnamylphenol
  • Hydroxycinnamic acid or derivatives
  • Methoxyphenol
  • Fatty alcohol
  • Phenoxy compound
  • Benzoyl
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Fatty acyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Acryloyl-group
  • Enone
  • Vinylogous acid
  • Alpha,beta-unsaturated ketone
  • Secondary alcohol
  • Ketone
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.63ALOGPS
logP5.99ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)7.89ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity125.79 m³·mol⁻¹ChemAxon
Polarizability48.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+210.24732859911
AllCCS[M+H-H2O]+207.60632859911
AllCCS[M+Na]+213.38232859911
AllCCS[M+NH4]+212.68432859911
AllCCS[M-H]-203.49832859911
AllCCS[M+Na-2H]-204.64732859911
AllCCS[M+HCOO]-206.07732859911
DeepCCS[M+H]+201.28830932474
DeepCCS[M-H]-198.89330932474
DeepCCS[M-2H]-231.96430932474
DeepCCS[M+Na]+207.20130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Positive-QTOFsplash10-0ab9-0322900000-80c9775d1603aafbb9b72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Positive-QTOFsplash10-05fs-3942200000-7c904ab535f4d754212a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Positive-QTOFsplash10-00xs-6920000000-32f6929481d26b842eed2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Negative-QTOFsplash10-00di-0111900000-7992bd02d081ade641c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Negative-QTOFsplash10-0g4i-0424900000-964bbe6ee306be1df25c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Negative-QTOFsplash10-0ap0-4590100000-b45d9f15aa620ab326f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Positive-QTOFsplash10-0bt9-0069800000-13960e81d50f31a57ab42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Positive-QTOFsplash10-03dj-1549100000-f3ffce69451f7a59f9a32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Positive-QTOFsplash10-06g3-4910000000-53a26af773da128dc50b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 10V, Negative-QTOFsplash10-00di-0000900000-2898babd85cc03babde12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 20V, Negative-QTOFsplash10-06di-0565900000-6cb34109a85615a4b7482021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol G 40V, Negative-QTOFsplash10-014i-3956200000-c3f88f4930980994c48a2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB001714
KNApSAcK IDNot Available
Chemspider ID24845880
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available