Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:38 UTC
Update Date2022-03-07 02:52:40 UTC
HMDB IDHMDB0030722
Secondary Accession Numbers
  • HMDB30722
Metabolite Identification
Common Name(E)-3,5-Dimethoxystilbene
Description(E)-3,5-Dimethoxystilbene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on (E)-3,5-Dimethoxystilbene.
Structure
Data?1563862027
Synonyms
ValueSource
cis-35-DimethoxystilbeneHMDB
Chemical FormulaC16H16O2
Average Molecular Weight240.297
Monoisotopic Molecular Weight240.115029756
IUPAC Name1,3-dimethoxy-5-[(Z)-2-phenylethenyl]benzene
Traditional Name1,3-dimethoxy-5-[(Z)-2-phenylethenyl]benzene
CAS Registry Number21956-56-9
SMILES
COC1=CC(\C=C/C2=CC=CC=C2)=CC(OC)=C1
InChI Identifier
InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8-
InChI KeyBIYGTLDPTJMNET-HJWRWDBZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 - 57 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.66 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP4.47ALOGPS
logP4ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity74.44 m³·mol⁻¹ChemAxon
Polarizability26.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+159.17831661259
DarkChem[M-H]-159.5131661259
DeepCCS[M+H]+161.75730932474
DeepCCS[M-H]-159.39930932474
DeepCCS[M-2H]-192.28530932474
DeepCCS[M+Na]+167.8530932474
AllCCS[M+H]+154.132859911
AllCCS[M+H-H2O]+149.932859911
AllCCS[M+NH4]+158.032859911
AllCCS[M+Na]+159.132859911
AllCCS[M-H]-158.432859911
AllCCS[M+Na-2H]-158.132859911
AllCCS[M+HCOO]-157.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-3,5-DimethoxystilbeneCOC1=CC(\C=C/C2=CC=CC=C2)=CC(OC)=C13393.9Standard polar33892256
(E)-3,5-DimethoxystilbeneCOC1=CC(\C=C/C2=CC=CC=C2)=CC(OC)=C12167.2Standard non polar33892256
(E)-3,5-DimethoxystilbeneCOC1=CC(\C=C/C2=CC=CC=C2)=CC(OC)=C12199.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3,5-Dimethoxystilbene GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-1490000000-603459f9c8487b85fbcd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3,5-Dimethoxystilbene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-3,5-Dimethoxystilbene 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 - (E)-3,5-Dimethoxystilbene 10V, Positive-QTOFsplash10-0006-0090000000-1e146e3461e84d69aee62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 20V, Positive-QTOFsplash10-0006-0390000000-294af98cc65cdbc3132d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 40V, Positive-QTOFsplash10-0ufr-2920000000-acdef3f1cd0f4f01e6072016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 10V, Negative-QTOFsplash10-000i-0090000000-c7cfb2e577017fe405802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 20V, Negative-QTOFsplash10-000i-0290000000-e7360d89c0380b9279092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 40V, Negative-QTOFsplash10-05gl-3950000000-145b995ef7fb6235a2722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 10V, Negative-QTOFsplash10-000i-0090000000-542358ca49c8d7c095422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 20V, Negative-QTOFsplash10-000i-0090000000-25379c709aa8a3492ffc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 40V, Negative-QTOFsplash10-004l-0900000000-c2ca3be52de910c91db82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 10V, Positive-QTOFsplash10-0006-0090000000-216ee17233bbc459995b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 20V, Positive-QTOFsplash10-0006-1490000000-e82dd585abecfa03215d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-3,5-Dimethoxystilbene 40V, Positive-QTOFsplash10-004i-2940000000-0181eae950ce0b891a1b2021-09-25Wishart 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 IDFDB002646
KNApSAcK IDNot Available
Chemspider ID18553490
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13556468
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1822251
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.. .