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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:34:27 UTC
Update Date2021-09-26 22:58:31 UTC
HMDB IDHMDB0248309
Secondary Accession NumbersNone
Metabolite Identification
Common NameAminoacetonitrile
DescriptionAminoacetonitrile, also known as cyanomethylamine or glycinonitrile, belongs to the class of organic compounds known as alpha-aminonitriles. These are organonitrogen compounds that contain an amino group located on the carbon at the position alpha to a carbonitrile group. They have the general formula RC(NH2)C#N, where the amine group can be substituted. Based on a literature review a significant number of articles have been published on Aminoacetonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aminoacetonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aminoacetonitrile 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
CyanomethylamineHMDB
GlycinonitrileHMDB
Chemical FormulaC2H4N2
Average Molecular Weight56.068
Monoisotopic Molecular Weight56.037448137
IUPAC Name2-aminoacetonitrile
Traditional Nameaminoacetonitrile
CAS Registry NumberNot Available
SMILES
NCC#N
InChI Identifier
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2
InChI KeyDFNYGALUNNFWKJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-aminonitriles. These are organonitrogen compounds that contain an amino group located on the carbon at the position alpha to a carbonitrile group. They have the general formula RC(NH2)C#N, where the amine group can be substituted.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentAlpha-aminonitriles
Alternative Parents
Substituents
  • Alpha-aminonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-1.4ALOGPS
logP-1.1ChemAxon
logS-0.18ALOGPS
pKa (Strongest Basic)6.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.81 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity14.98 m³·mol⁻¹ChemAxon
Polarizability5.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+115.25530932474
DeepCCS[M-H]-113.49430932474
DeepCCS[M-2H]-148.71630932474
DeepCCS[M+Na]+122.12330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AminoacetonitrileNCC#N1217.0Standard polar33892256
AminoacetonitrileNCC#N610.3Standard non polar33892256
AminoacetonitrileNCC#N675.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aminoacetonitrile,1TMS,isomer #1C[Si](C)(C)NCC#N975.8Semi standard non polar33892256
Aminoacetonitrile,1TMS,isomer #1C[Si](C)(C)NCC#N877.9Standard non polar33892256
Aminoacetonitrile,1TMS,isomer #1C[Si](C)(C)NCC#N1894.7Standard polar33892256
Aminoacetonitrile,2TMS,isomer #1C[Si](C)(C)N(CC#N)[Si](C)(C)C1181.1Semi standard non polar33892256
Aminoacetonitrile,2TMS,isomer #1C[Si](C)(C)N(CC#N)[Si](C)(C)C1190.0Standard non polar33892256
Aminoacetonitrile,2TMS,isomer #1C[Si](C)(C)N(CC#N)[Si](C)(C)C1447.5Standard polar33892256
Aminoacetonitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC#N1190.0Semi standard non polar33892256
Aminoacetonitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC#N1103.7Standard non polar33892256
Aminoacetonitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC#N2030.8Standard polar33892256
Aminoacetonitrile,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC#N)[Si](C)(C)C(C)(C)C1517.2Semi standard non polar33892256
Aminoacetonitrile,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC#N)[Si](C)(C)C(C)(C)C1583.9Standard non polar33892256
Aminoacetonitrile,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC#N)[Si](C)(C)C(C)(C)C1537.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aminoacetonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-55fe3aea5bc45ec421562021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aminoacetonitrile 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 - Aminoacetonitrile 10V, Positive-QTOFsplash10-0006-9000000000-042ab9174696882de89d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetonitrile 20V, Positive-QTOFsplash10-0006-9000000000-042ab9174696882de89d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetonitrile 40V, Positive-QTOFsplash10-0006-9000000000-042ab9174696882de89d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetonitrile 10V, Negative-QTOFsplash10-0a4i-9000000000-112f487e1db1c116bb292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetonitrile 20V, Negative-QTOFsplash10-0a4i-9000000000-112f487e1db1c116bb292021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aminoacetonitrile 40V, Negative-QTOFsplash10-0a4i-9000000000-112f487e1db1c116bb292021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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 NMR13C NMR Spectrum (1D, 200 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 NMR1H 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 NMR13C NMR Spectrum (1D, 700 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, 800 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 ID10439
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAminoacetonitrile
METLIN IDNot Available
PubChem Compound10901
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 ]