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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:56 UTC
Update Date2019-07-23 06:11:25 UTC
HMDB IDHMDB0032641
Secondary Accession Numbers
  • HMDB32641
Metabolite Identification
Common NameBatatasin IV
DescriptionBatatasin IV is found in root vegetables. Batatasin IV is a constituent of the bulbs of Dioscorea batatus (Chinese yam)
Structure
Data?1563862285
Synonyms
ValueSource
3-[2-(2-Hydroxyphenyl)ethyl]-5-methoxyphenolKegg
1-(2-Hydroxyphenyl)-2-(3-hydroxy-5-methoxyphenyl)ethaneHMDB
2',3-Dihydroxy-5-methoxybibenzylHMDB
2,3'-Dihydroxy-5'-methoxybibenzylHMDB
3-[2-(2-Hydroxyphenyl)ethyl]-5-methoxyphenol, 9ciHMDB
Chemical FormulaC15H16O3
Average Molecular Weight244.2857
Monoisotopic Molecular Weight244.109944378
IUPAC Name3-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenol
Traditional Namebatatasin IV
CAS Registry Number60347-67-3
SMILES
COC1=CC(CCC2=CC=CC=C2O)=CC(O)=C1
InChI Identifier
InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
InChI KeyIUMFLNFLJUUODE-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Methoxyphenol
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
  • Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C10247 )
  • Bibenzyls (C10247 )
  • Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090032 )
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point99.5 - 100.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP2.98ALOGPS
logP3.74ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.82 m³·mol⁻¹ChemAxon
Polarizability26.65 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0920000000-e85e2036dd2d61becb99JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-4319000000-24efb6a7a0d88b1ab090JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0190000000-ff3da00e31828a87419aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0950000000-a987567adbe3559d53daJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-4910000000-c1ae7d06e30be7500342JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-d74f88a98470440db8dfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0190000000-ebebb9bf68cdc2752227JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-5960000000-207e751d9bdff9633423JSpectraViewer | MoNA
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
FoodDB IDFDB010590
KNApSAcK IDC00002871
Chemspider ID157706
KEGG Compound IDC10247
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181271
PDB IDNot Available
ChEBI IDNot Available
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.. .

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Batatasin IV → 3,4,5-trihydroxy-6-{3-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenoxy}oxane-2-carboxylic aciddetails
Batatasin IV → 3,4,5-trihydroxy-6-{2-[2-(3-hydroxy-5-methoxyphenyl)ethyl]phenoxy}oxane-2-carboxylic aciddetails