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Showing metabocard for 3-Cyanoalanine (HMDB0245844)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:53:35 UTC
Update Date2021-09-26 22:54:33 UTC
HMDB IDHMDB0245844
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Cyanoalanine
Descriptionbeta-Cyanoalanine, also known as propargylglycine, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). beta-Cyanoalanine has been detected, but not quantified in, broad beans (Vicia faba). This could make beta-cyanoalanine a potential biomarker for the consumption of these foods. beta-Cyanoalanine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on beta-Cyanoalanine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-cyanoalanine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Cyanoalanine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245844 (3-Cyanoalanine)

Structure #1
  Mrv0541 02241206582D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245844 (3-Cyanoalanine)

HMDB0245844
     RDKit          3D
3-Cyanoalanine
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.6157    1.2220    2.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    0.7853    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.2202   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.4439   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.9960   -1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    0.4872    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.6839   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    1.1549    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    1.0724   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -0.5221   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -1.3074    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -1.7440   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -1.4239   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    0.8114    2.0001 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  8 14  1  0
M  END
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3D SDF for HMDB0245844 (3-Cyanoalanine)

Structure #1
  Mrv0541 02241206582D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245844

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)

> <INCHI_KEY>
BXRLWGXPSRYJDZ-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.1026

> <EXACT_MASS>
114.042927446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.325359759626444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-cyanopropanoic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.4166663678427383

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.22908298380166503

> <JCHEM_PKA_STRONGEST_BASIC>
7.228347482869566

> <JCHEM_POLAR_SURFACE_AREA>
87.11

> <JCHEM_REFRACTIVITY>
25.512

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-cyanopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245844 (3-Cyanoalanine)

HMDB0245844
     RDKit          3D
3-Cyanoalanine
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.6157    1.2220    2.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    0.7853    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.2202   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.4439   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -0.9960   -1.5731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    0.4872    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.6839   -0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    1.1549    1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    1.0724   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -0.5221   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -1.3074    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -1.7440   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401   -1.4239   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    0.8114    2.0001 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  5 13  1  0
  8 14  1  0
M  END
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PDB for HMDB0245844 (3-Cyanoalanine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.357   2.874   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    4    6                                                  
CONECT    4    3    7    8                                                  
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0245844 (3-Cyanoalanine)

COMPND    HMDB0245844
HETATM    1  N1  UNL     1       1.616   1.222   2.257  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.467   0.785   1.183  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.278   0.220  -0.154  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.102  -0.444  -0.262  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.283  -0.996  -1.573  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.177   0.487   0.099  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.090   0.684  -0.743  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.236   1.155   1.314  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.285   1.072  -0.880  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.050  -0.522  -0.373  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.087  -1.307   0.457  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.438  -1.744  -1.726  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.240  -1.424  -1.600  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.919   0.811   2.000  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    9   10
CONECT    4    5    6   11
CONECT    5   12   13
CONECT    6    7    7    8
CONECT    8   14
END
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SMILES for HMDB0245844 (3-Cyanoalanine)

NC(CC#N)C(O)=O
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INCHI for HMDB0245844 (3-Cyanoalanine)

InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CyanoalanineChEBI
PropargylglycineChEBI
b-CyanoalanineGenerator
Β-cyanoalanineGenerator
3-CyanoalanineMeSH
beta-cyano-D-AlanineMeSH
beta-cyano-L-AlanineMeSH
3-Cyanoalanine, (L)-isomerMeSH
3-Cyanoalanine, (D)-isomerMeSH
Chemical FormulaC4H6N2O2
Average Molecular Weight114.1026
Monoisotopic Molecular Weight114.042927446
IUPAC Name2-amino-3-cyanopropanoic acid
Traditional Name2-amino-3-cyanopropanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC#N)C(O)=O
InChI Identifier
InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)
InChI KeyBXRLWGXPSRYJDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carbonitrile
  • Nitrile
  • Organic nitrogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-2.4ALOGPS
logP-3.4ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)0.23ChemAxon
pKa (Strongest Basic)7.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.11 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.51 m³·mol⁻¹ChemAxon
Polarizability10.33 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]+121.20330932474
DeepCCS[M-H]-118.40430932474
DeepCCS[M-2H]-154.71230932474
DeepCCS[M+Na]+129.31930932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+124.132859911
AllCCS[M+NH4]+132.332859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-121.732859911
AllCCS[M+Na-2H]-124.832859911
AllCCS[M+HCOO]-128.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-CyanoalanineNC(CC#N)C(O)=O1748.0Standard polar33892256
3-CyanoalanineNC(CC#N)C(O)=O1170.9Standard non polar33892256
3-CyanoalanineNC(CC#N)C(O)=O1718.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Cyanoalanine,2TMS,isomer #1C[Si](C)(C)NC(CC#N)C(=O)O[Si](C)(C)C1390.9Semi standard non polar33892256
3-Cyanoalanine,2TMS,isomer #1C[Si](C)(C)NC(CC#N)C(=O)O[Si](C)(C)C1374.8Standard non polar33892256
3-Cyanoalanine,2TMS,isomer #1C[Si](C)(C)NC(CC#N)C(=O)O[Si](C)(C)C1775.1Standard polar33892256
3-Cyanoalanine,2TMS,isomer #2C[Si](C)(C)N(C(CC#N)C(=O)O)[Si](C)(C)C1531.2Semi standard non polar33892256
3-Cyanoalanine,2TMS,isomer #2C[Si](C)(C)N(C(CC#N)C(=O)O)[Si](C)(C)C1421.7Standard non polar33892256
3-Cyanoalanine,2TMS,isomer #2C[Si](C)(C)N(C(CC#N)C(=O)O)[Si](C)(C)C1981.3Standard polar33892256
3-Cyanoalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC#N)N([Si](C)(C)C)[Si](C)(C)C1518.1Semi standard non polar33892256
3-Cyanoalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC#N)N([Si](C)(C)C)[Si](C)(C)C1507.2Standard non polar33892256
3-Cyanoalanine,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC#N)N([Si](C)(C)C)[Si](C)(C)C1700.9Standard polar33892256
3-Cyanoalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC#N)C(=O)O[Si](C)(C)C(C)(C)C1808.1Semi standard non polar33892256
3-Cyanoalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC#N)C(=O)O[Si](C)(C)C(C)(C)C1836.9Standard non polar33892256
3-Cyanoalanine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC#N)C(=O)O[Si](C)(C)C(C)(C)C1967.7Standard polar33892256
3-Cyanoalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CC#N)C(=O)O)[Si](C)(C)C(C)(C)C1942.5Semi standard non polar33892256
3-Cyanoalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CC#N)C(=O)O)[Si](C)(C)C(C)(C)C1874.7Standard non polar33892256
3-Cyanoalanine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CC#N)C(=O)O)[Si](C)(C)C(C)(C)C2063.3Standard polar33892256
3-Cyanoalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC#N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2157.6Semi standard non polar33892256
3-Cyanoalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC#N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2180.3Standard non polar33892256
3-Cyanoalanine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC#N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2039.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Cyanoalanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9000000000-b588e4f0716ef2c3b6ea2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Cyanoalanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Cyanoalanine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Cyanoalanine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Cyanoalanine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Cyanoalanine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 10V, Positive-QTOFsplash10-014j-9200000000-0e19a40d51dba814046f2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 20V, Positive-QTOFsplash10-0gb9-9000000000-43854410a8c06907e4422015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 40V, Positive-QTOFsplash10-0fr6-9000000000-f4e0d1a95b214a75ce612015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 10V, Negative-QTOFsplash10-03di-5900000000-b63ea9f293d3ea49c11b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 20V, Negative-QTOFsplash10-03dj-9300000000-f9254862ccdb5dd595af2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 40V, Negative-QTOFsplash10-0006-9000000000-6b92c9baa9ac2b6575762015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 10V, Positive-QTOFsplash10-014i-9000000000-7ffebd1281c133113c2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 20V, Positive-QTOFsplash10-00kf-9000000000-969d8d4c1e6754cfadf82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 40V, Positive-QTOFsplash10-0udl-9000000000-0ac59d5e12b7d96511012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 10V, Negative-QTOFsplash10-0002-9100000000-0e067bbd1e82af26fc112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 20V, Negative-QTOFsplash10-006t-9100000000-2f681569e761eae9f4782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Cyanoalanine 40V, Negative-QTOFsplash10-0006-9000000000-3566c313cfb7933dd3d02021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 1000 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 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 NMR1H NMR Spectrum (1D, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB007482
KNApSAcK IDC00001350
Chemspider ID12950
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13538
PDB IDNot Available
ChEBI ID132546
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 ]