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Showing Compound 2-(Arabinosylamino)-3-(glucosylamino)propanenitrile (FDB019112)

Record Information
Version1.0
Creation date2010-04-08 22:14:08 UTC
Update date2019-11-26 03:17:07 UTC
Primary IDFDB019112
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number26401-22-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility48.9 g/LALOGPS
logP-2.2ALOGPS
logP-5ChemAxon
logS-0.89ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)4.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area207.92 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity81.59 m³·mol⁻¹ChemAxon
Polarizability36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H25N3O9
IUPAC name3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-2-[(3,4,5-trihydroxyoxan-2-yl)amino]propanenitrile
InChI IdentifierInChI=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
Isomeric SMILESOCC1OC(NCC(NC2OCC(O)C(O)C2O)C#N)C(O)C(O)C1O
Average Molecular Weight379.363
Monoisotopic Molecular Weight379.159079413
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03y1-3359000000-d2b0252a5760727d4a61Spectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-3311139000-82a6ed70b35ea1125895Spectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_4_26, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_4_100, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_4_106, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_38, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_39, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_42, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_44, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_45, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_112, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_113, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_115, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_5_119, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_6_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_6_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_6_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_6_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_6_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_6_37, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_6_38, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_6_39, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-(Arabinosylamino)-3-(glucosylamino)propanenitrile, TMS_6_40, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gx0-1179000000-4fee67fd5573ba62220c2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uyi-6591000000-ff4f50058a78b10098ba2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9440000000-6f4e12f64332c52b2c992015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05di-0495000000-caa008b962f49a1d62f72015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ap1-3592000000-40393f577d565feeb21e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00vi-3910000000-f244eb4fb44a8b60aa7b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-05d08cc2791677f2c9742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-5978000000-d8d624f461c0f978213c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9521000000-4b981ac9ab65f593abfa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-74d958c622bbbdbf67992021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1393000000-a955bcb1624e8896b0882021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9120000000-f8a23652e4f9ab3da2a32021-09-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39505
CRC / DFC (Dictionary of Food Compounds) IDBDC67-M:LPD50-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference