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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-02-24 01:29:33 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0062187
Secondary Accession Numbers
  • HMDB62187
Metabolite Identification
Common Name1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether
Description214360-73-3 belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. 214360-73-3 is a strong basic compound (based on its pKa).
Structure
Data?1563866277
SynonymsNot Available
Chemical FormulaC12H18BNO2
Average Molecular Weight219.09
Monoisotopic Molecular Weight219.143059
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
Traditional Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CAS Registry NumberNot Available
SMILES
CC1(C)OB(OC1(C)C)C1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,14H2,1-4H3
InChI KeyZANPJXNYBVVNSD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Boronic acid ester
  • 1,3,2-dioxaborolane
  • Boronic acid derivative
  • Organoheterocyclic compound
  • Organic metalloid salt
  • Oxacycle
  • Amine
  • Organic salt
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organoboron compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.2 g/lALOGPS
LogP3.23ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.23ALOGPS
logP3.12ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.48 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.41 m³·mol⁻¹ChemAxon
Polarizability25.61 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
AllCCS[M+H]+149.332859911
AllCCS[M+H-H2O]+145.432859911
AllCCS[M+NH4]+152.932859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-155.532859911
AllCCS[M+Na-2H]-155.932859911
AllCCS[M+HCOO]-156.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-etherCC1(C)OB(OC1(C)C)C1=CC=C(N)C=C12350.0Standard polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-etherCC1(C)OB(OC1(C)C)C1=CC=C(N)C=C11649.4Standard non polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-etherCC1(C)OB(OC1(C)C)C1=CC=C(N)C=C11806.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TMS,isomer #1CC1(C)OB(C2=CC=C(N[Si](C)(C)C)C=C2)OC1(C)C1851.7Semi standard non polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TMS,isomer #1CC1(C)OB(C2=CC=C(N[Si](C)(C)C)C=C2)OC1(C)C1730.2Standard non polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TMS,isomer #1CC1(C)OB(C2=CC=C(N[Si](C)(C)C)C=C2)OC1(C)C1960.5Standard polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TMS,isomer #1CC1(C)OB(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)OC1(C)C1913.1Semi standard non polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TMS,isomer #1CC1(C)OB(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)OC1(C)C1821.9Standard non polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TMS,isomer #1CC1(C)OB(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)OC1(C)C1918.4Standard polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TBDMS,isomer #1CC1(C)OB(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C2105.5Semi standard non polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TBDMS,isomer #1CC1(C)OB(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C1902.8Standard non polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,1TBDMS,isomer #1CC1(C)OB(C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C2087.3Standard polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TBDMS,isomer #1CC1(C)OB(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C2316.8Semi standard non polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TBDMS,isomer #1CC1(C)OB(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C2232.3Standard non polar33892256
1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether,2TBDMS,isomer #1CC1(C)OB(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)OC1(C)C2156.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0h6u-3930000000-c99aa1cfccc948a6989e2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 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 - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 10V, Positive-QTOFsplash10-0fk9-0090000000-548f6cfc66dc64af26d02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 20V, Positive-QTOFsplash10-0fk9-2090000000-95afe471a38cd0c8509c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 40V, Positive-QTOFsplash10-0f8i-9640000000-f07e4814dd83721836032017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 10V, Negative-QTOFsplash10-014i-0980000000-ef85dbed071565caa31b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 20V, Negative-QTOFsplash10-014i-0290000000-451ce606f11d411cf4562017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 40V, Negative-QTOFsplash10-014l-8900000000-25620c9c19430dbed63a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 10V, Negative-QTOFsplash10-014i-0090000000-6d3f3f59fbd818f090fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 20V, Negative-QTOFsplash10-014i-5490000000-2f12fe646a76cf49c75b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 40V, Negative-QTOFsplash10-0159-9700000000-21a95a6097ae31cf63e42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 10V, Positive-QTOFsplash10-00di-0090000000-a55c9fa6112a4b5cf8f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 20V, Positive-QTOFsplash10-00dl-9640000000-1e57b860c2bcb0bee0692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-hydroperoxy-8-carboxyoctyl-3,4-epoxynon-(2E)-enyl-ether 40V, Positive-QTOFsplash10-00kf-9100000000-57d7ceedefe7d18659e22021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2734620
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 ReferencesNot Available