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Showing metabocard for Beta-Aminopropionitrile (HMDB0004101)

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enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 10:54:05 UTC
Update Date2023-02-21 17:16:55 UTC
HMDB IDHMDB0004101
Secondary Accession Numbers
  • HMDB04101
Metabolite Identification
Common NameBeta-Aminopropionitrile
Descriptionbeta-Aminopropionitrile is a toxic amino-acid derivative. On an unusual case of the Cantrell-sequence in a premature infant with associated dysmelia, aplasia of the right kidney, cerebellar hypoplasia and circumscribed aplasia of the cutis, maternal history suggested an occupational exposure to aminopropionitriles prior to pregnancy. The characteristic features of the Cantrell-sequence--anterior thoraco-abdominal wall defect with ectopia cordis and diaphragm, sternum, pericardium, and heart defects--have been observed in animals following maternal administration of beta-aminopropionitrile. Some species of lathyrus (chickling pea, Lathyrus sativus- related), notably Lathyrus odoratus, are unable to induce human lathyrism but contain beta-aminopropionitrile, that induces pathological changes in bone ("osteolathyrism") and blood vessels ("angiolathyrism") of experimental animals without damaging the nervous system. The administration of beta-aminopropionitrile has been proposed for pharmacological control of unwanted scar tissue in human beings. beta-Aminopropionitrile is a reagent used as an intermediate in the manufacture of beta-alanine and pantothenic acid. (PMID:367235 , 6422318 , 9394169 , Am J Perinatol. 1997 Oct;14(9):567-71.).
Structure
Data?1676999815
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004101 (Beta-Aminopropionitrile)


  Mrv1652305271900042D          

  5  4  0  0  0  0            999 V2000
   26.8421  -12.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6997  -11.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5565  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2709  -12.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9854  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0004101 (Beta-Aminopropionitrile)

HMDB0004101
     RDKit          3D
Beta-Aminopropionitrile
 11 10  0  0  0  0  0  0  0  0999 V2000
    3.0279   -0.4238   -0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.1263    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.2260    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -0.3535   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.0432   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.2422    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    1.3202    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -1.4600   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.0495   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    1.0793   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -0.1122    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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3D SDF for HMDB0004101 (Beta-Aminopropionitrile)


  Mrv1652305271900042D          

  5  4  0  0  0  0            999 V2000
   26.8421  -12.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6997  -11.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5565  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2709  -12.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9854  -12.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004101

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2

> <INCHI_KEY>
AGSPXMVUFBBBMO-UHFFFAOYSA-N

> <FORMULA>
C3H6N2

> <MOLECULAR_WEIGHT>
70.0931

> <EXACT_MASS>
70.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.53263205643636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropanenitrile

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.8525139540000001

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.846772644546256

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
19.6821

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β aminopropionitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0004101 (Beta-Aminopropionitrile)

HMDB0004101
     RDKit          3D
Beta-Aminopropionitrile
 11 10  0  0  0  0  0  0  0  0999 V2000
    3.0279   -0.4238   -0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -0.1263    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    0.2260    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -0.3535   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    0.0432   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.2422    1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    1.3202    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -1.4600   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.0495   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    1.0793   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -0.1122    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  3  7  1  0
  4  8  1  0
  4  9  1  0
  5 10  1  0
  5 11  1  0
M  END
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PDB for HMDB0004101 (Beta-Aminopropionitrile)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0      50.105 -23.434   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0      55.439 -21.894   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      51.439 -22.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      52.772 -23.434   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      54.106 -22.664   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0004101 (Beta-Aminopropionitrile)

COMPND    HMDB0004101
HETATM    1  N1  UNL     1       3.028  -0.424  -0.108  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.933  -0.126   0.142  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.551   0.226   0.470  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.395  -0.354  -0.589  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.754   0.043  -0.189  1.00  0.00           N  
HETATM    6  H1  UNL     1       0.302  -0.242   1.456  1.00  0.00           H  
HETATM    7  H2  UNL     1       0.391   1.320   0.545  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.326  -1.460  -0.606  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.136   0.049  -1.574  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.791   1.079  -0.377  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.803  -0.112   0.829  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    6    7
CONECT    4    5    8    9
CONECT    5   10   11
END
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SMILES for HMDB0004101 (Beta-Aminopropionitrile)

NCCC#N
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INCHI for HMDB0004101 (Beta-Aminopropionitrile)

InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-CyanoethylamineChEBI
3-AminopropionitrileChEBI
3-AminopropiononitrileChEBI
AminopropionitrileChEBI
BAPNChEBI
beta-AlaninenitrileChEBI
beta-Aminoethyl cyanideChEBI
beta-CyanoethylamineChEBI
H2NCH2CH2CNChEBI
b-AlaninenitrileGenerator
Β-alaninenitrileGenerator
b-Aminoethyl cyanideGenerator
Β-aminoethyl cyanideGenerator
b-CyanoethylamineGenerator
Β-cyanoethylamineGenerator
b-AminopropionitrileGenerator
Β-aminopropionitrileGenerator
3-AminopropanenitrileHMDB
b-AlaminenitrileHMDB
beta-AlaminenitrileHMDB
beta AminopropionitrileHMDB
beta-AminopropionitrileKEGG
Chemical FormulaC3H6N2
Average Molecular Weight70.0931
Monoisotopic Molecular Weight70.053098202
IUPAC Name3-aminopropanenitrile
Traditional Nameβ aminopropionitrile
CAS Registry Number151-18-8
SMILES
NCCC#N
InChI Identifier
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
InChI KeyAGSPXMVUFBBBMO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility37 g/LALOGPS
logP-1.1ALOGPS
logP-0.85ChemAxon
logS-0.28ALOGPS
pKa (Strongest Basic)7.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.81 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.68 m³·mol⁻¹ChemAxon
Polarizability7.53 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
DarkChem[M+H]+112.02131661259
DarkChem[M-H]-105.09631661259
DeepCCS[M+H]+119.55730932474
DeepCCS[M-H]-117.73830932474
DeepCCS[M-2H]-153.05330932474
DeepCCS[M+Na]+126.64830932474
AllCCS[M+H]+121.432859911
AllCCS[M+H-H2O]+116.932859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+126.832859911
AllCCS[M-H]-130.332859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-141.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.99 minutes32390414
Predicted by Siyang on May 30, 20227.8898 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.62 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid308.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid451.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid323.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid89.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid235.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid247.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid248.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)740.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid537.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid43.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid582.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid201.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid262.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate701.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA489.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water275.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Beta-AminopropionitrileNCCC#N1292.2Standard polar33892256
Beta-AminopropionitrileNCCC#N744.6Standard non polar33892256
Beta-AminopropionitrileNCCC#N799.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Beta-Aminopropionitrile,1TMS,isomer #1C[Si](C)(C)NCCC#N1043.5Semi standard non polar33892256
Beta-Aminopropionitrile,1TMS,isomer #1C[Si](C)(C)NCCC#N1028.1Standard non polar33892256
Beta-Aminopropionitrile,1TMS,isomer #1C[Si](C)(C)NCCC#N1640.5Standard polar33892256
Beta-Aminopropionitrile,2TMS,isomer #1C[Si](C)(C)N(CCC#N)[Si](C)(C)C1244.4Semi standard non polar33892256
Beta-Aminopropionitrile,2TMS,isomer #1C[Si](C)(C)N(CCC#N)[Si](C)(C)C1277.4Standard non polar33892256
Beta-Aminopropionitrile,2TMS,isomer #1C[Si](C)(C)N(CCC#N)[Si](C)(C)C1570.3Standard polar33892256
Beta-Aminopropionitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC#N1257.1Semi standard non polar33892256
Beta-Aminopropionitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC#N1270.7Standard non polar33892256
Beta-Aminopropionitrile,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC#N1733.8Standard polar33892256
Beta-Aminopropionitrile,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC#N)[Si](C)(C)C(C)(C)C1623.8Semi standard non polar33892256
Beta-Aminopropionitrile,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC#N)[Si](C)(C)C(C)(C)C1680.6Standard non polar33892256
Beta-Aminopropionitrile,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCC#N)[Si](C)(C)C(C)(C)C1674.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile EI-B (Non-derivatized)splash10-001i-9000000000-f05f2291dfe77fc789cb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-00di-3900000000-75972f9c9d6ba1c09de22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-00di-9800000000-a9d53e8af368cf281f3c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-006t-9640000000-2a51789533a4a0d4beed2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-0f79-2690000000-e7505ee33092ac028fb92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-0002-7900000000-1aa082aac45073e0b8372017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile EI-B (Non-derivatized)splash10-001i-9000000000-f05f2291dfe77fc789cb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-00di-3900000000-75972f9c9d6ba1c09de22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-00di-9800000000-a9d53e8af368cf281f3c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-006t-9640000000-2a51789533a4a0d4beed2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-0f79-2690000000-e7505ee33092ac028fb92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Beta-Aminopropionitrile GC-EI-TOF (Non-derivatized)splash10-0002-7900000000-1aa082aac45073e0b8372018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Aminopropionitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-3fe507f31005b95d4d192017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Aminopropionitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Beta-Aminopropionitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-e5c8c009efa6f24410412014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Beta-Aminopropionitrile LC-ESI-QQ , positive-QTOFsplash10-00di-9000000000-6a162c90ff7c10fa232c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Beta-Aminopropionitrile LC-ESI-QQ , positive-QTOFsplash10-0udi-9000000000-d2707111f575b74b6f7d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Beta-Aminopropionitrile LC-ESI-QQ , positive-QTOFsplash10-0006-9000000000-f8447d5497483c7298552017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Beta-Aminopropionitrile LC-ESI-QQ , positive-QTOFsplash10-0udi-9000000000-bc2e9976335d260923dd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Beta-Aminopropionitrile LC-ESI-QQ , positive-QTOFsplash10-001i-9000000000-044e599cd4faa32caadb2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 10V, Positive-QTOFsplash10-0fk9-9000000000-7dfadb8fdf34775407812015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 20V, Positive-QTOFsplash10-0udi-9000000000-ca5db6c876b46ee9a1cf2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 40V, Positive-QTOFsplash10-0udi-9000000000-39a4d5ba1e275b87d47b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 10V, Negative-QTOFsplash10-014i-9000000000-d13e9e176f608de3e76b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 20V, Negative-QTOFsplash10-014i-9000000000-3b795596647194f89ae62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 40V, Negative-QTOFsplash10-0udl-9000000000-062a72ed70b3ea0ab27c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 10V, Positive-QTOFsplash10-0uk9-9000000000-2fff615cd0ee0cefe3872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 20V, Positive-QTOFsplash10-0udl-9000000000-68c0881f62968c46bae32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 40V, Positive-QTOFsplash10-0udi-9000000000-adccf0ec306a306afdde2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 10V, Negative-QTOFsplash10-014i-9000000000-a14492dbdacb5919bd262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 20V, Negative-QTOFsplash10-014i-9000000000-5a010be4a6fec74e8afd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Beta-Aminopropionitrile 40V, Negative-QTOFsplash10-0fr6-9000000000-0fbbefce04b1773be5c62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Blood
Tissue Locations
  • Fibroblasts
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11483
Phenol Explorer Compound IDNot Available
FooDB IDFDB012565
KNApSAcK IDNot Available
Chemspider ID21241485
KEGG Compound IDC05670
BioCyc IDBETA-AMINOPROPIONITRILE
BiGG IDNot Available
Wikipedia LinkAminopropionitrile
METLIN ID7017
PubChem Compound1647
PDB IDNot Available
ChEBI ID27413
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceSmolin, Edwin M.; Beegle, L. Clair. Continuous high-pressure synthesis of 3-aminopropionitrile. Journal of Industrial and Engineering Chemistry (Washington, D. C.) (1958), 50 1115-18.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Harrison CA, Gossiel F, Bullock AJ, Sun T, Blumsohn A, Mac Neil S: Investigation of keratinocyte regulation of collagen I synthesis by dermal fibroblasts in a simple in vitro model. Br J Dermatol. 2006 Mar;154(3):401-10. [PubMed:16445767 ]
  2. Fleisher JH, Peacock EE Jr, Chvapil M: Urinary excretion of beta-aminopropionitrile and cyanoacetic acid. Clin Pharmacol Ther. 1978 May;23(5):520-4. [PubMed:639425 ]
  3. Peacock EE Jr: Pharmacological control of surgical scar tissue. Am Surg. 1978 Nov;44(11):693-8. [PubMed:367235 ]
  4. Spencer PS, Schaumburg HH: Lathyrism: a neurotoxic disease. Neurobehav Toxicol Teratol. 1983 Nov-Dec;5(6):625-9. [PubMed:6422318 ]
  5. Dembinski J, Heyl W, Steidel K, Hermanns B, Hornchen H, Schroder W: The Cantrell-sequence: a result of maternal exposure to aminopropionitriles? Am J Perinatol. 1997 Oct;14(9):567-71. [PubMed:9394169 ]

Enzymes

Enzyme Details
1. Gamma-glutamyltranspeptidase 1
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Initiates extracellular glutathione (GSH) breakdown, provides cells with a local cysteine supply and contributes to maintain intracellular GSH level. It is part of the cell antioxidant defense mechanism. Catalyzes the transfer of the glutamyl moiety of glutathione to amino acids and dipeptide acceptors. Alternatively, glutathione can be hydrolyzed to give Cys-Gly and gamma glutamate. Isoform 3 seems to be inactive.
Gene Name:
GGT1
Uniprot ID:
P19440
Molecular weight:
61409.67
Reactions
Beta-Aminopropionitrile + Glutamic acid → gamma-Glutamyl-beta-aminopropiononitrile + Waterdetails
Enzyme Details
2. Gamma-glutamyltransferase 7
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Cleaves glutathione conjugates (By similarity).
Gene Name:
GGT7
Uniprot ID:
Q9UJ14
Molecular weight:
70466.015
Reactions
Beta-Aminopropionitrile + Glutamic acid → gamma-Glutamyl-beta-aminopropiononitrile + Waterdetails
Enzyme Details
3. Gamma-glutamyltransferase 6
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Cleaves glutathione conjugates (By similarity).
Gene Name:
GGT6
Uniprot ID:
Q6P531
Molecular weight:
50508.83
Reactions
Beta-Aminopropionitrile + Glutamic acid → gamma-Glutamyl-beta-aminopropiononitrile + Waterdetails
Enzyme Details
4. Gamma-glutamyltransferase 5
General function:
Involved in gamma-glutamyltransferase activity
Specific function:
Cleaves the gamma-glutamyl peptide bond of glutathione conjugates, but maybe not glutathione itself. Converts leukotriene C4 (LTC4) to leukotriene D4 (LTD4).
Gene Name:
GGT5
Uniprot ID:
P36269
Molecular weight:
62331.75
Reactions
Beta-Aminopropionitrile + Glutamic acid → gamma-Glutamyl-beta-aminopropiononitrile + Waterdetails