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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 05:28:34 UTC
Update Date2021-09-23 05:28:34 UTC
HMDB IDHMDB0301988
Secondary Accession NumbersNone
Metabolite Identification
Common NameXanthoangelol H
DescriptionXanthoangelol h belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Thus, xanthoangelol h is considered to be a flavonoid lipid molecule. Xanthoangelol h is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Xanthoangelol h can be found in angelica, which makes xanthoangelol h a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H22O5
Average Molecular Weight354.3964
Monoisotopic Molecular Weight354.146723814
IUPAC Name(2E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Traditional Namexanthoangelol H
CAS Registry NumberNot Available
SMILES
COC1=C2CC(O)C(C)(C)OC2=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+
InChI KeyBLZMHRPUJFCGIJ-UXBLZVDNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids and derivatives
Alternative Parents
Substituents
  • Hydroxycinnamic acid or derivatives
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Styrene
  • Aryl ketone
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Enone
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot 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
logP3.35ALOGPS
logP3.38ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.03ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity100.11 m³·mol⁻¹ChemAxon
Polarizability38.83 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+187.89532859911
AllCCS[M+H-H2O]+184.65232859911
AllCCS[M+Na]+191.75932859911
AllCCS[M+NH4]+190.89732859911
AllCCS[M-H]-189.53332859911
AllCCS[M+Na-2H]-189.61632859911
AllCCS[M+HCOO]-189.86232859911
DeepCCS[M+H]+186.29130932474
DeepCCS[M-H]-183.93330932474
DeepCCS[M-2H]-217.94730932474
DeepCCS[M+Na]+193.17630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 10V, Negative-QTOFsplash10-0udi-0139000000-54786e8c9f08536f260a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 20V, Negative-QTOFsplash10-0fl9-9476000000-a86c9fce333d7fe902cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 40V, Negative-QTOFsplash10-0uxr-3290000000-adb303eac6854c9039072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 10V, Negative-QTOFsplash10-0udi-0009000000-a41173ab33d2457bf4cb2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 20V, Negative-QTOFsplash10-0uxr-0269000000-0524d7f7af19fb4b0d0c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 40V, Negative-QTOFsplash10-014i-2696000000-e65a6f99fd0b4b1da0892021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 10V, Positive-QTOFsplash10-0a4i-0269000000-5844e673df35f4ccf0562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 20V, Positive-QTOFsplash10-001j-0592000000-6210d559c4e4d86016c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 40V, Positive-QTOFsplash10-05mk-3930000000-14b854c5b3dbbf13089d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 10V, Positive-QTOFsplash10-0a4i-0109000000-33038399c1a802c701442021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 20V, Positive-QTOFsplash10-053b-0894000000-a66bb532541b238890dc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xanthoangelol H 40V, Positive-QTOFsplash10-016r-5942000000-ec9fcb6fb88b2c4cc1b62021-10-21Wishart 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 IDFDB001715
KNApSAcK IDC00014468
Chemspider ID4980077
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6479089
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