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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:35:22 UTC
Update Date2022-03-07 02:57:07 UTC
HMDB IDHMDB0041671
Secondary Accession Numbers
  • HMDB41671
Metabolite Identification
Common Name4'-Hydroxy-3,4,5-trimethoxystilbene
Description4'-Hydroxy-3,4,5-trimethoxystilbene 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 4'-Hydroxy-3,4,5-trimethoxystilbene.
Structure
Data?1563863689
SynonymsNot Available
Chemical FormulaC17H18O4
Average Molecular Weight286.3224
Monoisotopic Molecular Weight286.120509064
IUPAC Name4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
Traditional Name4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC
InChI Identifier
InChI=1S/C17H18O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11,18H,1-3H3/b5-4+
InChI KeyPGNACKMMQGBVTN-SNAWJCMRSA-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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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
Water Solubility0.0078 g/LALOGPS
logP3.45ALOGPS
logP3.54ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity82.88 m³·mol⁻¹ChemAxon
Polarizability31.65 ųChemAxon
Number of Rings2ChemAxon
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]+170.69931661259
DarkChem[M-H]-171.13931661259
DeepCCS[M+H]+168.07630932474
DeepCCS[M-H]-165.71830932474
DeepCCS[M-2H]-198.60430932474
DeepCCS[M+Na]+174.16930932474
AllCCS[M+H]+167.532859911
AllCCS[M+H-H2O]+163.832859911
AllCCS[M+NH4]+171.032859911
AllCCS[M+Na]+172.032859911
AllCCS[M-H]-170.732859911
AllCCS[M+Na-2H]-170.532859911
AllCCS[M+HCOO]-170.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4'-Hydroxy-3,4,5-trimethoxystilbeneCOC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC4200.3Standard polar33892256
4'-Hydroxy-3,4,5-trimethoxystilbeneCOC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC2558.5Standard non polar33892256
4'-Hydroxy-3,4,5-trimethoxystilbeneCOC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC2754.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4'-Hydroxy-3,4,5-trimethoxystilbene,1TMS,isomer #1COC1=CC(/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=CC(OC)=C1OC2683.3Semi standard non polar33892256
4'-Hydroxy-3,4,5-trimethoxystilbene,1TBDMS,isomer #1COC1=CC(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC(OC)=C1OC2977.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abi-0290000000-5845f436bb917ee812362017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene GC-MS (1 TMS) - 70eV, Positivesplash10-0006-3149000000-5eff764b994b74753c342017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 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 - 4'-Hydroxy-3,4,5-trimethoxystilbene 10V, Positive-QTOFsplash10-000i-0290000000-3b7b1c148ba2b32e958b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 20V, Positive-QTOFsplash10-0a4r-0960000000-6b01f8cd1a0c2f9322842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 40V, Positive-QTOFsplash10-0a6r-4910000000-98358b9102c360b4182f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 10V, Negative-QTOFsplash10-000i-0090000000-7093855e2001c61ddaeb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 20V, Negative-QTOFsplash10-000i-0090000000-d5326c8b6acc6775a0132017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 40V, Negative-QTOFsplash10-08fs-1690000000-a7b8aed8005fcee976ca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 10V, Negative-QTOFsplash10-000i-0090000000-c59baab3803f14be8c482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 20V, Negative-QTOFsplash10-0udr-0090000000-92773f3b1cc04c42f9282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 40V, Negative-QTOFsplash10-0a4m-2930000000-4e70ba73771236f424c22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 10V, Positive-QTOFsplash10-000i-0090000000-375e245c86beb5dab49d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 20V, Positive-QTOFsplash10-000i-0290000000-1b546b6471af88eaab152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 40V, Positive-QTOFsplash10-00kg-0940000000-fa55852ac5641199fa472021-09-23Wishart 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 IDFDB029831
KNApSAcK IDNot Available
Chemspider ID4533276
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5386531
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 References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]