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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:56 UTC
Update Date2022-03-07 02:53:24 UTC
HMDB IDHMDB0032641
Secondary Accession Numbers
  • HMDB32641
Metabolite Identification
Common NameBatatasin IV
DescriptionBatatasin 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, batatasin IV is considered to be an aromatic polyketide. Based on a literature review very few articles have been published on Batatasin IV.
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
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
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 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 Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point99.5 - 100.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility48.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
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]+157.64731661259
DarkChem[M-H]-159.21231661259
DeepCCS[M+H]+156.69830932474
DeepCCS[M-H]-154.3430932474
DeepCCS[M-2H]-187.22630932474
DeepCCS[M+Na]+162.79130932474
AllCCS[M+H]+156.732859911
AllCCS[M+H-H2O]+152.632859911
AllCCS[M+NH4]+160.532859911
AllCCS[M+Na]+161.532859911
AllCCS[M-H]-159.432859911
AllCCS[M+Na-2H]-159.232859911
AllCCS[M+HCOO]-159.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Batatasin IVCOC1=CC(CCC2=CC=CC=C2O)=CC(O)=C13648.9Standard polar33892256
Batatasin IVCOC1=CC(CCC2=CC=CC=C2O)=CC(O)=C12270.4Standard non polar33892256
Batatasin IVCOC1=CC(CCC2=CC=CC=C2O)=CC(O)=C12355.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Batatasin IV,1TMS,isomer #1COC1=CC(O)=CC(CCC2=CC=CC=C2O[Si](C)(C)C)=C12275.8Semi standard non polar33892256
Batatasin IV,1TMS,isomer #2COC1=CC(CCC2=CC=CC=C2O)=CC(O[Si](C)(C)C)=C12221.0Semi standard non polar33892256
Batatasin IV,2TMS,isomer #1COC1=CC(CCC2=CC=CC=C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C12218.5Semi standard non polar33892256
Batatasin IV,1TBDMS,isomer #1COC1=CC(O)=CC(CCC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)=C12529.1Semi standard non polar33892256
Batatasin IV,1TBDMS,isomer #2COC1=CC(CCC2=CC=CC=C2O)=CC(O[Si](C)(C)C(C)(C)C)=C12479.4Semi standard non polar33892256
Batatasin IV,2TBDMS,isomer #1COC1=CC(CCC2=CC=CC=C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C12687.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Batatasin IV GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0920000000-e85e2036dd2d61becb992017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Batatasin IV GC-MS (2 TMS) - 70eV, Positivesplash10-00di-4319000000-24efb6a7a0d88b1ab0902017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Batatasin IV 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 - Batatasin IV 10V, Positive-QTOFsplash10-0002-0190000000-ff3da00e31828a87419a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 20V, Positive-QTOFsplash10-052b-0950000000-a987567adbe3559d53da2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 40V, Positive-QTOFsplash10-0ar0-4910000000-c1ae7d06e30be75003422015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 10V, Negative-QTOFsplash10-0006-0090000000-d74f88a98470440db8df2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 20V, Negative-QTOFsplash10-0006-0190000000-ebebb9bf68cdc27522272015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 40V, Negative-QTOFsplash10-0a6u-5960000000-207e751d9bdff96334232015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 10V, Positive-QTOFsplash10-0002-0590000000-157e870786786a12764e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 20V, Positive-QTOFsplash10-0abi-4910000000-63595b83b742e4aba91a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 40V, Positive-QTOFsplash10-0a4i-6920000000-143bc5cd08f1d63ea6282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 10V, Negative-QTOFsplash10-0006-0090000000-705d0952967a1d174ad12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 20V, Negative-QTOFsplash10-000l-0950000000-a59f7bbb445b2921c0de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Batatasin IV 40V, Negative-QTOFsplash10-055f-2950000000-9ff8972013fa51345daf2021-09-22Wishart 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 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1830511
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