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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-18 18:42:14 UTC
Update Date2019-07-23 07:14:49 UTC
HMDB IDHMDB0060670
Secondary Accession Numbers
  • HMDB60670
Metabolite Identification
Common Name2-Hydroxyfelbamate
Description2-Hydroxyfelbamate is a metabolite of felbamate. Felbamate (marketed under the brand name Felbatol by MedPointe) is an anti-epileptic drug used in the treatment of epilepsy. It is used to treat partial seizures (with and without generalization) in adults and partial and generalized seizures associated with Lennox-Gastaut syndrome in children. However, an increased risk of potentially fatal aplastic anemia and/or liver failure limit the drugs usage to severe refractory epilepsy. (Wikipedia)
Structure
Data?1563866089
Synonyms
ValueSource
2-Hydroxyfelbamic acidGenerator
Chemical FormulaC11H14N2O5
Average Molecular Weight254.2393
Monoisotopic Molecular Weight254.090271568
IUPAC Name3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate
Traditional Name3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate
CAS Registry NumberNot Available
SMILES
NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)
InChI KeyVTXNIAJKDLEHGX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerolipids. These are lipids formed by joining fatty acids to glycerol by ester bonds.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassNot Available
Direct ParentGlycerolipids
Alternative Parents
Substituents
  • Glycerolipid
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary alcohol
  • Carbamic acid ester
  • Carbonic acid derivative
  • Organic oxide
  • Aromatic alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Process

Naturally occurring process

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.24 g/LALOGPS
logP10(-0.39) g/LALOGPS
logP10(0.024) g/LChemAxon
logS10(-1.9) g/LALOGPS
pKa (Strongest Acidic)12.51ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area124.87 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity60.67 m³·mol⁻¹ChemAxon
Polarizability24.25 ųChemAxon
Number of Rings1ChemAxon
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]+158.48831661259
DarkChem[M-H]-151.24431661259
DeepCCS[M+H]+152.77930932474
DeepCCS[M-H]-150.38330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HydroxyfelbamateNC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C13498.8Standard polar33892256
2-HydroxyfelbamateNC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C12177.3Standard non polar33892256
2-HydroxyfelbamateNC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C12372.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxyfelbamate,1TMS,isomer #1C[Si](C)(C)OC(COC(N)=O)(COC(N)=O)C1=CC=CC=C12329.9Semi standard non polar33892256
2-Hydroxyfelbamate,1TMS,isomer #2C[Si](C)(C)NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C12347.7Semi standard non polar33892256
2-Hydroxyfelbamate,2TMS,isomer #1C[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C)C1=CC=CC=C12345.9Semi standard non polar33892256
2-Hydroxyfelbamate,2TMS,isomer #1C[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C)C1=CC=CC=C12251.4Standard non polar33892256
2-Hydroxyfelbamate,2TMS,isomer #1C[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C)C1=CC=CC=C13341.8Standard polar33892256
2-Hydroxyfelbamate,2TMS,isomer #2C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C)C1=CC=CC=C12432.8Semi standard non polar33892256
2-Hydroxyfelbamate,2TMS,isomer #2C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C)C1=CC=CC=C12340.1Standard non polar33892256
2-Hydroxyfelbamate,2TMS,isomer #2C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C)C1=CC=CC=C13046.2Standard polar33892256
2-Hydroxyfelbamate,2TMS,isomer #3C[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C2415.0Semi standard non polar33892256
2-Hydroxyfelbamate,2TMS,isomer #3C[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C2348.3Standard non polar33892256
2-Hydroxyfelbamate,2TMS,isomer #3C[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C3438.7Standard polar33892256
2-Hydroxyfelbamate,3TMS,isomer #1C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C12440.9Semi standard non polar33892256
2-Hydroxyfelbamate,3TMS,isomer #1C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C12359.6Standard non polar33892256
2-Hydroxyfelbamate,3TMS,isomer #1C[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C12859.2Standard polar33892256
2-Hydroxyfelbamate,3TMS,isomer #2C[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12384.1Semi standard non polar33892256
2-Hydroxyfelbamate,3TMS,isomer #2C[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12376.8Standard non polar33892256
2-Hydroxyfelbamate,3TMS,isomer #2C[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C13172.1Standard polar33892256
2-Hydroxyfelbamate,3TMS,isomer #3C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12471.9Semi standard non polar33892256
2-Hydroxyfelbamate,3TMS,isomer #3C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12433.0Standard non polar33892256
2-Hydroxyfelbamate,3TMS,isomer #3C[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12890.4Standard polar33892256
2-Hydroxyfelbamate,4TMS,isomer #1C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C12460.4Semi standard non polar33892256
2-Hydroxyfelbamate,4TMS,isomer #1C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C12460.1Standard non polar33892256
2-Hydroxyfelbamate,4TMS,isomer #1C[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(O[Si](C)(C)C)C1=CC=CC=C12697.1Standard polar33892256
2-Hydroxyfelbamate,4TMS,isomer #2C[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C2531.3Semi standard non polar33892256
2-Hydroxyfelbamate,4TMS,isomer #2C[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C2531.8Standard non polar33892256
2-Hydroxyfelbamate,4TMS,isomer #2C[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1)[Si](C)(C)C2748.8Standard polar33892256
2-Hydroxyfelbamate,5TMS,isomer #1C[Si](C)(C)OC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12544.0Semi standard non polar33892256
2-Hydroxyfelbamate,5TMS,isomer #1C[Si](C)(C)OC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12579.0Standard non polar33892256
2-Hydroxyfelbamate,5TMS,isomer #1C[Si](C)(C)OC(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C12582.2Standard polar33892256
2-Hydroxyfelbamate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(COC(N)=O)(COC(N)=O)C1=CC=CC=C12560.9Semi standard non polar33892256
2-Hydroxyfelbamate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(N)=O)C1=CC=CC=C12604.4Semi standard non polar33892256
2-Hydroxyfelbamate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12822.6Semi standard non polar33892256
2-Hydroxyfelbamate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12641.7Standard non polar33892256
2-Hydroxyfelbamate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(N)=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C13380.2Standard polar33892256
2-Hydroxyfelbamate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=C12921.5Semi standard non polar33892256
2-Hydroxyfelbamate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=C12670.7Standard non polar33892256
2-Hydroxyfelbamate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N[Si](C)(C)C(C)(C)C)C1=CC=CC=C13170.6Standard polar33892256
2-Hydroxyfelbamate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2875.6Semi standard non polar33892256
2-Hydroxyfelbamate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2735.2Standard non polar33892256
2-Hydroxyfelbamate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(N)=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C3437.5Standard polar33892256
2-Hydroxyfelbamate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C13105.6Semi standard non polar33892256
2-Hydroxyfelbamate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C12843.6Standard non polar33892256
2-Hydroxyfelbamate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C13106.8Standard polar33892256
2-Hydroxyfelbamate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C13073.8Semi standard non polar33892256
2-Hydroxyfelbamate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12938.8Standard non polar33892256
2-Hydroxyfelbamate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(COC(N)=O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C13299.2Standard polar33892256
2-Hydroxyfelbamate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C13126.6Semi standard non polar33892256
2-Hydroxyfelbamate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12945.9Standard non polar33892256
2-Hydroxyfelbamate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C13125.7Standard polar33892256
2-Hydroxyfelbamate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C13318.3Semi standard non polar33892256
2-Hydroxyfelbamate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C13125.7Standard non polar33892256
2-Hydroxyfelbamate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OCC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C13026.4Standard polar33892256
2-Hydroxyfelbamate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C3356.3Semi standard non polar33892256
2-Hydroxyfelbamate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C3226.5Standard non polar33892256
2-Hydroxyfelbamate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)OCC(O)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C3056.8Standard polar33892256
2-Hydroxyfelbamate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C13540.6Semi standard non polar33892256
2-Hydroxyfelbamate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C13381.7Standard non polar33892256
2-Hydroxyfelbamate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C12991.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyfelbamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-e64790487bb9bf29bc892017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyfelbamate GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9670000000-a7e878aa1de866e0d9662017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyfelbamate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxyfelbamate 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 - 2-Hydroxyfelbamate 10V, Positive-QTOFsplash10-0a4i-2090000000-f45de0aa0f3b0d7454182017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 20V, Positive-QTOFsplash10-002f-9570000000-d3340d2b345daa30ae1f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 40V, Positive-QTOFsplash10-01ox-9200000000-aff6a8c272935780c22c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 10V, Negative-QTOFsplash10-0006-9020000000-d8edc3ecd17da66fc8112017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 20V, Negative-QTOFsplash10-0006-9000000000-5c9fdca6ac6c1defe4532017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 40V, Negative-QTOFsplash10-0006-9000000000-cb67ddd0f68c3e58e9442017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 10V, Negative-QTOFsplash10-03xr-3930000000-4b44fa0000e49c1d08302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 20V, Negative-QTOFsplash10-01ox-9000000000-52c1abfe212b9d36271d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 10V, Positive-QTOFsplash10-0a73-0690000000-385ca71994439a51775b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 20V, Positive-QTOFsplash10-00tf-0920000000-87c90570da6a0f1a62212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxyfelbamate 40V, Positive-QTOFsplash10-002f-9410000000-20ff0ae1a66047d1f26e2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
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 IDC16582
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10400039
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.