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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:53:08 UTC
Update Date2019-07-23 06:35:22 UTC
HMDB IDHMDB0042013
Secondary Accession Numbers
  • HMDB42013
Metabolite Identification
Common NameSofalcone
DescriptionSofalcone, also known as solon or SU-88, belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Sofalcone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Sofalcone.
Structure
Data?1563863722
Synonyms
ValueSource
2-[5-[(3-Methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-acetic acidChEBI
LavinChEBI
SofalconaChEBI
SofalconumChEBI
SolonChEBI
SU-88ChEBI
TofalconeChEBI
2-[5-[(3-Methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-acetateGenerator
SU 88HMDB
2-Carboxymethoxy-4,4'-bis(3-methyl-2-butenyloxy)chalconeHMDB
Chemical FormulaC27H30O6
Average Molecular Weight450.5235
Monoisotopic Molecular Weight450.204238692
IUPAC Name2-{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid
Traditional Namesofalcone
CAS Registry Number64506-49-6
SMILES
CC(C)=CCOC1=CC=C(\C=C\C(=O)C2=C(OCC(O)=O)C=C(OCC=C(C)C)C=C2)C=C1
InChI Identifier
InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
InChI KeyGFWRVVCDTLRWPK-KPKJPENVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassNot Available
Direct ParentLinear 1,3-diarylpropanoids
Alternative Parents
Substituents
  • Linear 1,3-diarylpropanoid
  • Phenoxyacetate
  • Phenoxy compound
  • Aryl ketone
  • Styrene
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Enone
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Ether
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00067 g/LALOGPS
logP10(4.94) g/LALOGPS
logP10(5.62) g/LChemAxon
logS10(-5.8) g/LALOGPS
pKa (Strongest Acidic)3.22ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity130.59 m³·mol⁻¹ChemAxon
Polarizability51.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sofalcone,1TMS,#1CC(C)=CCOC1=CC=C(/C=C/C(=O)C2=CC=C(OCC=C(C)C)C=C2OCC(=O)O[Si](C)(C)C)C=C13758.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Sofalcone,1TBDMS,#1CC(C)=CCOC1=CC=C(/C=C/C(=O)C2=CC=C(OCC=C(C)C)C=C2OCC(=O)O[Si](C)(C)C(C)(C)C)C=C14001.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sofalcone GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-4119200000-2d169393c995b088d9c32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sofalcone GC-MS (1 TMS) - 70eV, Positivesplash10-0fe0-8011920000-b72c031f84f3f6e04c6f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sofalcone 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 - Sofalcone 10V, Positive-QTOFsplash10-0uxr-2233900000-eb3ab6cedde39c7265952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 20V, Positive-QTOFsplash10-014i-9324300000-a6969b63ad5c424788ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 40V, Positive-QTOFsplash10-014i-9827000000-301b888fa2e0ccaaf54e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 10V, Negative-QTOFsplash10-000t-1126900000-244747e4215c3d53abaf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 20V, Negative-QTOFsplash10-0089-0129000000-0d3892a875921126055d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 40V, Negative-QTOFsplash10-0229-1139000000-7e8fa29688eff1c8d7312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 10V, Negative-QTOFsplash10-03di-0009000000-803c89e43b7068d957382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 20V, Negative-QTOFsplash10-0adr-2009000000-a29552c57982106b1abd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 40V, Negative-QTOFsplash10-08fr-1009000000-bcf3d05d2186d523f9b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 10V, Positive-QTOFsplash10-0ue9-1009600000-8bbf57cf03cd896f4f6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 20V, Positive-QTOFsplash10-014i-9005300000-8b40b2cec01a9eb997b82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sofalcone 40V, Positive-QTOFsplash10-0ldl-9313000000-8b8bcf9751a404a6d99f2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDDB05197
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4445402
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSofalcone
METLIN IDNot Available
PubChem Compound5282219
PDB IDNot Available
ChEBI ID135732
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