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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:38:58 UTC
Update Date2021-09-26 23:09:37 UTC
HMDB IDHMDB0255091
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Benzyl-D-glucamine
DescriptionN-Benzyl-D-glucamine belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. Based on a literature review a small amount of articles have been published on N-Benzyl-D-glucamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-benzyl-d-glucamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Benzyl-D-glucamine 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
SynonymsNot Available
Chemical FormulaC13H21NO5
Average Molecular Weight271.313
Monoisotopic Molecular Weight271.14197278
IUPAC Name6-(benzylamino)hexane-1,2,3,4,5-pentol
Traditional Name6-(benzylamino)hexane-1,2,3,4,5-pentol
CAS Registry NumberNot Available
SMILES
OCC(O)C(O)C(O)C(O)CNCC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H21NO5/c15-8-11(17)13(19)12(18)10(16)7-14-6-9-4-2-1-3-5-9/h1-5,10-19H,6-8H2
InChI KeyGXNAHMSFQNFFSO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentHexoses
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Benzylamine
  • Phenylmethylamine
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • 1,3-aminoalcohol
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Polyol
  • Secondary aliphatic amine
  • Secondary amine
  • Primary alcohol
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-0.73ALOGPS
logP-1.7ChemAxon
logS-0.84ALOGPS
pKa (Strongest Acidic)12.65ChemAxon
pKa (Strongest Basic)8.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area113.18 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity69.45 m³·mol⁻¹ChemAxon
Polarizability28.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+159.6630932474
DeepCCS[M-H]-157.30230932474
DeepCCS[M-2H]-190.18830932474
DeepCCS[M+Na]+165.75330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Benzyl-D-glucamineOCC(O)C(O)C(O)C(O)CNCC1=CC=CC=C13163.7Standard polar33892256
N-Benzyl-D-glucamineOCC(O)C(O)C(O)C(O)CNCC1=CC=CC=C12442.5Standard non polar33892256
N-Benzyl-D-glucamineOCC(O)C(O)C(O)C(O)CNCC1=CC=CC=C12485.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Benzyl-D-glucamine,6TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CC1=CC=CC=C1)[Si](C)(C)C)O[Si](C)(C)C2478.6Semi standard non polar33892256
N-Benzyl-D-glucamine,6TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CC1=CC=CC=C1)[Si](C)(C)C)O[Si](C)(C)C2513.8Standard non polar33892256
N-Benzyl-D-glucamine,6TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CN(CC1=CC=CC=C1)[Si](C)(C)C)O[Si](C)(C)C2614.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-114i-9660000000-11a5616b7869ffe3030e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Benzyl-D-glucamine GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID13292255
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14777110
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 ]