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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:59:11 UTC
Update Date2022-03-07 02:56:14 UTC
HMDB IDHMDB0039505
Secondary Accession Numbers
  • HMDB39505
Metabolite Identification
Common Name2-(Arabinosylamino)-3-(glucosylamino)propanenitrile
Description2-(Arabinosylamino)-3-(glucosylamino)propanenitrile belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. 2-(Arabinosylamino)-3-(glucosylamino)propanenitrile has been detected, but not quantified in, pulses. This could make 2-(arabinosylamino)-3-(glucosylamino)propanenitrile a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(Arabinosylamino)-3-(glucosylamino)propanenitrile.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H25N3O9
Average Molecular Weight379.363
Monoisotopic Molecular Weight379.159079413
IUPAC Name3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-2-[(3,4,5-trihydroxyoxan-2-yl)amino]propanenitrile
Traditional Name3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-2-[(3,4,5-trihydroxyoxan-2-yl)amino]propanenitrile
CAS Registry Number26401-22-9
SMILES
OCC1OC(NCC(NC2OCC(O)C(O)C2O)C#N)C(O)C(O)C1O
InChI Identifier
InChI=1S/C14H25N3O9/c15-1-5(17-14-11(23)8(20)6(19)4-25-14)2-16-13-12(24)10(22)9(21)7(3-18)26-13/h5-14,16-24H,2-4H2
InChI KeyBTGYSUHNSKOEKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentCyanogenic glycosides
Alternative Parents
Substituents
  • Cyanogenic glycoside
  • N-glycosyl compound
  • Monosaccharide
  • Oxane
  • Hemiaminal
  • Secondary alcohol
  • Secondary aliphatic amine
  • Oxacycle
  • Carbonitrile
  • Nitrile
  • Organoheterocyclic compound
  • Polyol
  • Secondary amine
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019112
KNApSAcK IDNot Available
Chemspider ID35014816
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752666
PDB IDNot Available
ChEBI ID175872
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .