Record Information
Version1.0
Creation date2010-04-08 22:13:49 UTC
Update date2019-11-26 03:16:23 UTC
Primary IDFDB018601
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDemethylbatatasin IV
DescriptionDemethylbatatasin IV 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. Thus, demethylbatatasin IV is considered to be an aromatic polyketide. Demethylbatatasin IV has been detected, but not quantified in, root vegetables. This could make demethylbatatasin IV a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Demethylbatatasin IV.
CAS Number113276-63-4
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.38ALOGPS
logP3.6ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.34 m³·mol⁻¹ChemAxon
Polarizability24.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H14O3
IUPAC name5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol
InChI IdentifierInChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2
InChI KeyQNLYZTMYRVYPMN-UHFFFAOYSA-N
Isomeric SMILESOC1=CC(CCC2=CC=CC=C2O)=CC(O)=C1
Average Molecular Weight230.2592
Monoisotopic Molecular Weight230.094294314
Classification
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
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDemethylbatatasin IV, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fr-3910000000-64eec9ff94a70f8b1e16Spectrum
Predicted GC-MSDemethylbatatasin IV, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00gi-7957800000-4b2bc7e427e711596f21Spectrum
Predicted GC-MSDemethylbatatasin IV, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0190000000-cea527f0820bb33e4cf42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0540-1940000000-f695d12bf4aeee2353ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0lg0-7900000000-dd14e475e88e805a76d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-9eb90abf6182d2235c9d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0190000000-5fffa2fa2364b34a51a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06rg-2920000000-d2f3aac6e7bb4ecc33a72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-3b9ecf594e3ba8c418c22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2390000000-8c585a6fc9b2933e15962021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9500000000-4fe26445cdbac692c29f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1490000000-02e7bca3aed9b3f2ec232021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05cr-6920000000-f6021f3672fceed6374a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar9-9700000000-4a1fedcb10d09a51fdb92021-09-24View Spectrum
NMRNot Available
ChemSpider ID391055
ChEMBL IDCHEMBL474628
KEGG Compound IDC10253
Pubchem Compound ID442699
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39097
CRC / DFC (Dictionary of Food Compounds) IDLLT35-S:LLT35-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00002877
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference