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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:08:47 UTC
Update Date2021-10-01 18:50:33 UTC
HMDB IDHMDB0246107
Secondary Accession NumbersNone
Metabolite Identification
Common Name3'-Sialyl-N-acetyllactosamine
Description3'-Sialyl-N-acetyllactosamine belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. Based on a literature review very few articles have been published on 3'-Sialyl-N-acetyllactosamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3'-sialyl-n-acetyllactosamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3'-Sialyl-N-acetyllactosamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
2-{[2-({4,6-dihydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylateHMDB
Chemical FormulaC25H42N2O19
Average Molecular Weight674.606
Monoisotopic Molecular Weight674.23817714
IUPAC Name5-acetamido-2-[(2-{[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Traditional Name5-acetamido-2-[(2-{[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C1O
InChI Identifier
InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)
InChI KeyGVXWGQLSDZJHFY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Acylaminosugar
  • Neuraminic acid
  • N-acyl-alpha-hexosamine
  • C-glucuronide
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Pyran
  • Oxane
  • Acetamide
  • Carboxamide group
  • Hemiacetal
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Oxacycle
  • Polyol
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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
logP-2.7ALOGPS
logP-7.4ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area343.95 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity139.71 m³·mol⁻¹ChemAxon
Polarizability63.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+235.60830932474
DeepCCS[M-H]-233.21330932474
DeepCCS[M-2H]-266.30830932474
DeepCCS[M+Na]+241.45130932474
AllCCS[M+H]+241.532859911
AllCCS[M+H-H2O]+240.932859911
AllCCS[M+NH4]+242.032859911
AllCCS[M+Na]+242.232859911
AllCCS[M-H]-242.432859911
AllCCS[M+Na-2H]-244.232859911
AllCCS[M+HCOO]-246.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3'-Sialyl-N-acetyllactosamineCC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C1O4359.0Standard polar33892256
3'-Sialyl-N-acetyllactosamineCC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C1O4373.3Standard non polar33892256
3'-Sialyl-N-acetyllactosamineCC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C2O)C1O5610.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3'-Sialyl-N-acetyllactosamine,2TMS,isomer #40CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO5308.1Semi standard non polar33892256
3'-Sialyl-N-acetyllactosamine,2TMS,isomer #40CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO4609.9Standard non polar33892256
3'-Sialyl-N-acetyllactosamine,2TMS,isomer #40CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO8841.7Standard polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #128CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO5139.3Semi standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #128CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO4636.3Standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #128CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO8207.6Standard polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #172CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)OC1C(O)C(O)CO5060.8Semi standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #172CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)OC1C(O)C(O)CO4623.1Standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #172CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O[Si](C)(C)C)OC1C(O)C(O)CO8223.4Standard polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #179CC(=O)NC1C(O[Si](C)(C)C)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO5165.6Semi standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #179CC(=O)NC1C(O[Si](C)(C)C)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO4586.7Standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #179CC(=O)NC1C(O[Si](C)(C)C)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO8230.6Standard polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #185CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O[Si](C)(C)C)C(O)CO5188.3Semi standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #185CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O[Si](C)(C)C)C(O)CO4606.7Standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #185CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O[Si](C)(C)C)C(O)CO8160.6Standard polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #201CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO5182.1Semi standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #201CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO4659.3Standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #201CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(N(C(C)=O)[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO8169.3Standard polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #28CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O[Si](C)(C)C)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO5118.7Semi standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #28CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O[Si](C)(C)C)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO4586.4Standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #28CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O[Si](C)(C)C)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO8039.4Standard polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #83CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO5136.4Semi standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #83CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO4637.9Standard non polar33892256
3'-Sialyl-N-acetyllactosamine,3TMS,isomer #83CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO[Si](C)(C)C)OC(O)C(NC(C)=O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)(C(=O)O)OC1C(O)C(O)CO8234.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_11) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_12) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_1_13) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Sialyl-N-acetyllactosamine GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 10V, Positive-QTOFsplash10-0kdr-0020409000-294237ff60860f9b9c802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 20V, Positive-QTOFsplash10-0fk9-1980325000-0b5983e4cf01257e40282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 40V, Positive-QTOFsplash10-0fk9-9512400000-75c92dde36ec32ad96b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 10V, Negative-QTOFsplash10-00fr-3010089000-e7b5bac117d9160edb8d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 20V, Negative-QTOFsplash10-0a59-8160339000-4139480b94be215fdaa92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Sialyl-N-acetyllactosamine 40V, Negative-QTOFsplash10-052f-9320000000-7fcfbf6585b3bd52fcb32021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal 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 ID3592377
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4390797
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

General function:
Not Available
Specific function:
May catalyze alpha-1,3 and alpha-1,4 glycosidic linkages involved in the expression of Vim-2, Lewis A, Lewis B, sialyl Lewis X and Lewis X/SSEA-1 antigens. May be involved in blood group Lewis determination; Lewis-positive (Le(+)) individuals have an active enzyme while Lewis-negative (Le(-)) individuals have an inactive enzyme. Also acts on the corresponding 1,4-galactosyl derivative, forming 1,3-L-fucosyl links.
Gene Name:
FUT3
Uniprot ID:
P21217
Molecular weight:
42116.69
General function:
Not Available
Specific function:
Catalyzes the transfer of L-fucose, from a guanosine diphosphate-beta-L-fucose, to both the subterminal N-acetyl glucosamine (GlcNAc) of type 1 chain (beta-D-Gal-(1->3)-beta-D-GlcNAc) glycolipids and oligosaccharides via an alpha(1,4) linkage, and the subterminal glucose (Glc) or GlcNAc of type 2 chain (beta-D-Gal-(1->4)-beta-D-GlcNAc) oligosaccharides via an alpha(1,3) linkage, independently of the presence of terminal alpha-L-fucosyl-(1,2) moieties on the terminal galactose of these acceptors and participates in the blood groups Lewis determination and expression of Lewis a (Le(a)), lewis b (Le(b)), Lewis x/SSEA-1 (Le(x)) and lewis y (Le(y)) antigens. Also catalyzes the transfer of L-fucose to subterminal GlcNAc of sialyl- and disialyl-lactotetraosylceramide to produce sialyl Lewis a (sLe(a)) and disialyl Lewis a via an alpha(1,4) linkage and therefore may regulate cell surface sialyl Lewis a expression and consequently regulates adhesive properties to E-selectin, cell proliferation and migration. Catalyzes the transfer of an L-fucose to 3'-sialyl-N-acetyllactosamine by an alpha(1,3) linkage, which allows the formation of sialyl-Lewis x structure and therefore may regulate the sialyl-Lewis x surface antigen expression and consequently adhesive properties to E-selectin. Prefers type 1 chain over type 2 acceptors. Type 1 tetrasaccharide is a better acceptor than type 1 disaccharide suggesting that a beta anomeric configuration of GlcNAc in the substrate is preferred. Lewis-positive (Le(+)) individuals have an active enzyme while Lewis-negative (Le(-)) individuals have an inactive enzyme.
Gene Name:
FUT3
Uniprot ID:
Q11126
Molecular weight:
42654.04