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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:37 UTC
Update Date2022-03-07 02:52:40 UTC
HMDB IDHMDB0030718
Secondary Accession Numbers
  • HMDB30718
Metabolite Identification
Common NameSayanedin
DescriptionSayanedin belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone. Thus, sayanedin is considered to be a flavonoid. Sayanedin has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make sayanedin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Sayanedin.
Structure
Data?1563862027
Synonyms
ValueSource
4'-Hydroxy-3',7-dimethoxyflavoneHMDB
SayanedineHMDB
Chemical FormulaC17H14O5
Average Molecular Weight298.294
Monoisotopic Molecular Weight298.084123551
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
Traditional Namesayanedine
CAS Registry Number30564-92-2
SMILES
COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1
InChI Identifier
InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3
InChI KeyJSDXTLJPMLRQOB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent7-O-methylisoflavones
Alternative Parents
Substituents
  • 3p-methoxyisoflavone
  • 7-o-methylisoflavone
  • Isoflavone
  • Chromone
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Pyranone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point165 - 166 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility39.23 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP3.47ALOGPS
logP2.72ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.44ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity80.65 m³·mol⁻¹ChemAxon
Polarizability30.77 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
DarkChem[M+H]+171.04331661259
DarkChem[M-H]-172.40231661259
DeepCCS[M+H]+175.6830932474
DeepCCS[M-H]-173.32230932474
DeepCCS[M-2H]-207.22230932474
DeepCCS[M+Na]+182.44930932474
AllCCS[M+H]+169.032859911
AllCCS[M+H-H2O]+165.332859911
AllCCS[M+NH4]+172.432859911
AllCCS[M+Na]+173.432859911
AllCCS[M-H]-171.932859911
AllCCS[M+Na-2H]-171.332859911
AllCCS[M+HCOO]-170.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SayanedinCOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C13983.7Standard polar33892256
SayanedinCOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C12814.2Standard non polar33892256
SayanedinCOC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C12889.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sayanedin,1TMS,isomer #1COC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C)C(OC)=C3)=COC2=C13117.4Semi standard non polar33892256
Sayanedin,1TBDMS,isomer #1COC1=CC=C2C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)=COC2=C13302.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sayanedin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0600-0690000000-706f9ed94b9adbd96b632017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sayanedin GC-MS (1 TMS) - 70eV, Positivesplash10-0adl-2439000000-5cfd713c9e67e97636502017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sayanedin 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 - Sayanedin 10V, Positive-QTOFsplash10-0002-0090000000-7362489e7ebf31367aca2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 20V, Positive-QTOFsplash10-0002-0090000000-4026ab317073ab79a35b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 40V, Positive-QTOFsplash10-0udi-2590000000-eb9f14e3bf19ef3b917b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 10V, Negative-QTOFsplash10-0002-0090000000-3a7c94217ecb222ddf322015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 20V, Negative-QTOFsplash10-0002-0090000000-1e0b4b7685a3baf8e16a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 40V, Negative-QTOFsplash10-0zis-2390000000-f9b9f45c956d7908a8452015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 10V, Negative-QTOFsplash10-0002-0090000000-c99c800bb972e37959182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 20V, Negative-QTOFsplash10-0002-0090000000-e8218709fad0e22210e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 40V, Negative-QTOFsplash10-0f6t-1890000000-3b52e2d56a52700d90f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 10V, Positive-QTOFsplash10-0002-0090000000-9b410a4cce68ead03b3b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 20V, Positive-QTOFsplash10-0002-0090000000-c1e59c079f9c072497bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sayanedin 40V, Positive-QTOFsplash10-056r-0390000000-48184f96a1f66f8b3db42021-09-23Wishart 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 IDFDB002641
KNApSAcK IDC00002571
Chemspider ID391139
KEGG Compound IDC10527
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442820
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1822211
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.. .