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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-03-16 03:36:02 UTC
Update Date2023-02-21 17:30:43 UTC
HMDB IDHMDB0062236
Secondary Accession Numbers
  • HMDB62236
Metabolite Identification
Common Name5S,6S-epoxy-15R-hydroxy-ETE
Description5S,6S-epoxy-15R-hydroxy-ETE belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3). 5S,6S-epoxy-15R-hydroxy-ETE is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000643
SynonymsNot Available
Chemical FormulaC9H20O5
Average Molecular Weight208.2521
Monoisotopic Molecular Weight208.13107375
IUPAC Name2,5,8,11-tetraoxatridecan-13-ol
Traditional Name2,5,8,11-tetraoxatridecan-13-ol
CAS Registry NumberNot Available
SMILES
COCCOCCOCCOCCO
InChI Identifier
InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3
InChI KeyZNYRFEPBTVGZDN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentPolyethylene glycols
Alternative Parents
Substituents
  • Polyethylene glycol
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility31.8 g/lALOGPS
LogP-0.42ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.42ALOGPS
logP-0.71ChemAxon
logS-0.82ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.15 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity52.44 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.52531661259
DarkChem[M-H]-145.59731661259
DeepCCS[M+H]+143.83930932474
DeepCCS[M-H]-140.09430932474
DeepCCS[M-2H]-177.28430932474
DeepCCS[M+Na]+152.84830932474
AllCCS[M+H]+146.932859911
AllCCS[M+H-H2O]+143.532859911
AllCCS[M+NH4]+150.032859911
AllCCS[M+Na]+150.932859911
AllCCS[M-H]-150.932859911
AllCCS[M+Na-2H]-152.532859911
AllCCS[M+HCOO]-154.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5S,6S-epoxy-15R-hydroxy-ETECOCCOCCOCCOCCO2334.5Standard polar33892256
5S,6S-epoxy-15R-hydroxy-ETECOCCOCCOCCOCCO1481.6Standard non polar33892256
5S,6S-epoxy-15R-hydroxy-ETECOCCOCCOCCOCCO1493.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5S,6S-epoxy-15R-hydroxy-ETE,1TMS,isomer #1COCCOCCOCCOCCO[Si](C)(C)C1641.8Semi standard non polar33892256
5S,6S-epoxy-15R-hydroxy-ETE,1TBDMS,isomer #1COCCOCCOCCOCCO[Si](C)(C)C(C)(C)C1860.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE GC-MS (Non-derivatized) - 70eV, Positivesplash10-00n1-9500000000-5540aa3ac0bed8e2e9bb2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE GC-MS (1 TMS) - 70eV, Positivesplash10-0002-9800000000-e2d52f7fe862e16342f42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 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 - 5S,6S-epoxy-15R-hydroxy-ETE 10V, Positive-QTOFsplash10-0a4i-2390000000-761d8bca592fcdb6ec7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 20V, Positive-QTOFsplash10-0a4i-8930000000-9aedcd9247d0a4957fcb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 40V, Positive-QTOFsplash10-052b-9100000000-81476ec5eb3fc85939352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 10V, Negative-QTOFsplash10-0a4i-3690000000-db16371ae90f075833662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 20V, Negative-QTOFsplash10-0a4i-8940000000-48aa39b3fe7d8bf911422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 40V, Negative-QTOFsplash10-06rf-9400000000-6fe8b7d38e0bebab14a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 10V, Positive-QTOFsplash10-006t-9200000000-e25e8fd97c07527e9c042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 20V, Positive-QTOFsplash10-052b-9000000000-744703ba1261320385db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 40V, Positive-QTOFsplash10-052b-9000000000-f5bffdcebec8e4fc8a142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 10V, Negative-QTOFsplash10-0bti-9300000000-28c89f43e33a0036ec282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 20V, Negative-QTOFsplash10-08fr-9300000000-1ef3f477aa83b3bced152021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5S,6S-epoxy-15R-hydroxy-ETE 40V, Negative-QTOFsplash10-0bt9-9100000000-6191c5ca2502b3e197a22021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04332
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 Compound90263
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