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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:58:28 UTC
Update Date2021-09-14 15:46:45 UTC
HMDB IDHMDB0060383
Secondary Accession Numbers
  • HMDB60383
Metabolite Identification
Common Name4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide
Description4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide, also known as nnal-O-glucuronide or nnal-gluc, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide is a strong basic compound (based on its pKa).
Structure
Data?1563866053
Synonyms
ValueSource
NNAL-O-glucuronideKegg
NNAL-glucHMDB
4-((Methylnitrosoamino)-1-(3-pyridyl)but-1-yl)beta-omega-glucosiduronic acidHMDB
Chemical FormulaC16H23N3O8
Average Molecular Weight385.3691
Monoisotopic Molecular Weight385.148514727
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butoxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O
InChI Identifier
InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1
InChI KeyKNPUXTWHFSLCDT-BBYIEOQPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Monosaccharide
  • Pyridine
  • Pyran
  • Oxane
  • Heteroaromatic compound
  • Organic n-nitroso compound
  • Secondary alcohol
  • Acetal
  • Organic nitroso compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Polyol
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Process
Role
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 Solubility3.83 g/LALOGPS
logP-0.43ALOGPS
logP-2ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)4.74ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area162.01 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity90.26 m³·mol⁻¹ChemAxon
Polarizability37.51 ųChemAxon
Number of Rings2ChemAxon
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]+191.37231661259
DarkChem[M-H]-184.2531661259
DeepCCS[M+H]+182.22130932474
DeepCCS[M-H]-179.82530932474
DeepCCS[M-2H]-213.2230932474
DeepCCS[M+Na]+188.13330932474
AllCCS[M+H]+189.832859911
AllCCS[M+H-H2O]+187.232859911
AllCCS[M+NH4]+192.332859911
AllCCS[M+Na]+193.032859911
AllCCS[M-H]-187.532859911
AllCCS[M+Na-2H]-187.732859911
AllCCS[M+HCOO]-188.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronideCN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O3600.4Standard polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronideCN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O3114.6Standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronideCN(CCCC(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CN=CC=C1)N=O3312.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TMS,isomer #1CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O2932.6Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TMS,isomer #2CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O2915.6Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TMS,isomer #3CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1)N=O2906.0Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TMS,isomer #4CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O2932.4Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #1CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O2889.2Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #2CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O2880.6Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #3CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1)N=O2869.3Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #4CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O2880.5Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #5CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1)N=O2869.3Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TMS,isomer #6CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1)N=O2868.1Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TMS,isomer #1CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O2866.2Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TMS,isomer #2CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1)N=O2858.7Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TMS,isomer #3CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1)N=O2873.4Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TMS,isomer #4CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1)N=O2857.0Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,4TMS,isomer #1CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C1=CC=CN=C1)N=O2865.6Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TBDMS,isomer #1CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O3183.1Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TBDMS,isomer #2CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O3175.7Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TBDMS,isomer #3CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1)N=O3168.1Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,1TBDMS,isomer #4CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O3200.9Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #1CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)C1=CC=CN=C1)N=O3376.7Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #2CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O3351.1Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #3CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1)N=O3341.1Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #4CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O3366.5Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #5CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1)N=O3341.6Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,2TBDMS,isomer #6CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1)N=O3365.7Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TBDMS,isomer #1CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C1=CC=CN=C1)N=O3525.5Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TBDMS,isomer #2CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1)N=O3530.4Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TBDMS,isomer #3CN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1)N=O3541.3Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,3TBDMS,isomer #4CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1)N=O3527.7Semi standard non polar33892256
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide,4TBDMS,isomer #1CN(CCCC(O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1)N=O3699.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-05mo-9343000000-caa2f1350b44a7f063d42017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide GC-MS (4 TMS) - 70eV, Positivesplash10-0ab9-5401059000-cb80859f2a8b0a9d398b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 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 - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 10V, Positive-QTOFsplash10-03y3-1749000000-b518f90775db44f2c19a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 20V, Positive-QTOFsplash10-0imj-0921000000-edcbeae48552837199c22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 40V, Positive-QTOFsplash10-0h03-1910000000-61d4c54e8cb9cbdcbb0d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 10V, Negative-QTOFsplash10-05o3-3439000000-b27a32f8d0849a338c622017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 20V, Negative-QTOFsplash10-0a4l-5955000000-57e537067f86c6a8a2af2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 40V, Negative-QTOFsplash10-0a4i-9440000000-ea052243b5064e7c6ad92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 10V, Positive-QTOFsplash10-029i-0529000000-a9fc13e412756cd438f72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 20V, Positive-QTOFsplash10-03di-0829000000-112bc02c363bc3c870472021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 40V, Positive-QTOFsplash10-03fs-1900000000-c084154300f74cc8c98b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 10V, Negative-QTOFsplash10-001i-1209000000-b2c8bd80af6776f3a8f22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 20V, Negative-QTOFsplash10-0a6r-6954000000-15bec37e1f166cc2167e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 40V, Negative-QTOFsplash10-0a4i-6791000000-99d930fb5752157f1e272021-10-12Wishart 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 IDFDB034581
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19605
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound183009
PDB IDNot Available
ChEBI ID82591
Food Biomarker OntologyNot Available
VMH IDM00928
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 18 proteins in total.

Enzymes

General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:
UGT2B28
Uniprot ID:
Q9BY64
Molecular weight:
38742.9
Reactions
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Reactions
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails
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.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Reactions
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails
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.
Gene Name:
UGT2B10
Uniprot ID:
P36537
Molecular weight:
60773.485
Reactions
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails
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. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Reactions
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:
UGT2B15
Uniprot ID:
P54855
Molecular weight:
61035.815
Reactions
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:
UGT2A1
Uniprot ID:
Q9Y4X1
Molecular weight:
60771.605
Reactions
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails
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
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails
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 has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Reactions
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails
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.
Gene Name:
UGT1A8
Uniprot ID:
Q9HAW9
Molecular weight:
59741.035
Reactions
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol + Uridine diphosphate glucuronic acid → 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide + Uridine 5'-diphosphatedetails

Only showing the first 10 proteins. There are 18 proteins in total.