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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 10:53:23 UTC
Update Date2021-09-24 10:53:23 UTC
HMDB IDHMDB0304582
Secondary Accession NumbersNone
Metabolite Identification
Common Namehydroxysyringaresinol
Descriptionhydroxysyringaresinol 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. hydroxysyringaresinol has been detected, but not quantified in, several different foods, such as sorghums (Sorghum bicolor), wild rice (Zizania), corns (Zea mays), spelts (Triticum spelta), and common wheats (Triticum aestivum). This could make hydroxysyringaresinol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on hydroxysyringaresinol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H18O9
Average Molecular Weight342.3
Monoisotopic Molecular Weight342.09508216
IUPAC Name(2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
Traditional Name(2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
CAS Registry NumberNot Available
SMILES
OCC1OC(O)(C(O)C(O)C1O)C(=O)\C=C\C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23,24-10)11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-14,16-18,20-23H,6H2/b4-2+
InChI KeyVCUGMOIFALEVCM-DUXPYHPUSA-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
  • Hexose monosaccharide
  • Glycosyl compound
  • C-glycosyl compound
  • Styrene
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Phenol
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated ketone
  • Enone
  • Alpha-hydroxy ketone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - hydroxysyringaresinol 10V, Positive-QTOFsplash10-0006-0239000000-c01ebc8d9dc527f6c37d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - hydroxysyringaresinol 20V, Positive-QTOFsplash10-0ikl-1893000000-e38befda2cf7d366085a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - hydroxysyringaresinol 40V, Positive-QTOFsplash10-000e-9800000000-56c016e81a912bc47b012021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - hydroxysyringaresinol 10V, Negative-QTOFsplash10-0006-0019000000-315189d5c1e34dc117842021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - hydroxysyringaresinol 20V, Negative-QTOFsplash10-053i-3962000000-2d379e698925001a2cf42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - hydroxysyringaresinol 40V, Negative-QTOFsplash10-052r-5920000000-3d478a86e064683162952021-10-21Wishart 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 IDFDB093522
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157010305
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