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Showing metabocard for N-Methyl-a-aminoisobutyric acid (HMDB0002141)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2006-05-22 14:17:38 UTC
Update Date2023-02-21 17:16:12 UTC
HMDB IDHMDB0002141
Secondary Accession Numbers
  • HMDB02141
Metabolite Identification
Common NameN-Methyl-a-aminoisobutyric acid
DescriptionN-Methyl-a-aminoisobutyric acid, also known as 2-(methylamino)isobutyrate, 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). N-Methyl-a-aminoisobutyric acid is a drug. N-Methyl-a-aminoisobutyric acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-methyl-a-aminoisobutyric acid a potential biomarker for the consumption of these foods. N-Methyl-a-aminoisobutyric acid 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 N-Methyl-a-aminoisobutyric acid.
Structure
Data?1676999772
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002141 (N-Methyl-a-aminoisobutyric acid)


  Mrv1652305271900232D          

  8  7  0  0  0  0            999 V2000
   14.9052   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7302   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1427   -8.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4927   -6.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1427   -6.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4927   -8.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9052   -6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3177   -8.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
M  END
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3D MOL for HMDB0002141 (N-Methyl-a-aminoisobutyric acid)

HMDB0002141
     RDKit          3D
N-Methyl-a-aminoisobutyric acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.0794   -0.5101   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.1123   -1.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    0.0369   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -1.3100    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    1.1104    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.3958   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.5186   -1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    0.6003    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.3737   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -1.1495    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -1.0912   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.4777   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.6102    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -1.2875    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -2.0517   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.0661    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.1759    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    0.8404    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    1.5268    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0002141 (N-Methyl-a-aminoisobutyric acid)


  Mrv1652305271900232D          

  8  7  0  0  0  0            999 V2000
   14.9052   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7302   -7.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1427   -8.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4927   -6.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1427   -6.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4927   -8.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9052   -6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3177   -8.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002141

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)

> <INCHI_KEY>
DLAMVQGYEVKIRE-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.269741695022121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-(methylamino)propanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.1847592378162437

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.231033883397015

> <JCHEM_PKA_STRONGEST_BASIC>
10.522879122243074

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
29.9852

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylamino)isobutyric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002141 (N-Methyl-a-aminoisobutyric acid)

HMDB0002141
     RDKit          3D
N-Methyl-a-aminoisobutyric acid
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.0794   -0.5101   -0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -0.1123   -1.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    0.0369   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -1.3100    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    1.1104    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.3958   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.5186   -1.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    0.6003    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.3737   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -1.1495    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5433   -1.0912   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.4777   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -1.6102    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -1.2875    1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -2.0517   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.0661    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0642    1.1759    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    0.8404    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    1.5268    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0002141 (N-Methyl-a-aminoisobutyric acid)

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  C   UNK     0      27.823 -14.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.363 -14.271   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      30.133 -15.605   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      27.053 -12.937   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      30.133 -12.937   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      27.053 -15.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.823 -11.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.593 -15.605   0.000  0.00  0.00           C+0
CONECT    1    2    4    6    8                                             
CONECT    2    1    3    5                                                  
CONECT    3    2                                                            
CONECT    4    1    7                                                       
CONECT    5    2                                                            
CONECT    6    1                                                            
CONECT    7    4                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0002141 (N-Methyl-a-aminoisobutyric acid)

COMPND    HMDB0002141
HETATM    1  C1  UNL     1      -2.079  -0.510  -0.612  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.784  -0.112  -1.006  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.216   0.037  -0.031  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.468  -1.310   0.628  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.033   1.110   0.993  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.494   0.396  -0.723  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.548   0.519  -1.980  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.649   0.600   0.018  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.756   0.374  -0.474  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.076  -1.149   0.264  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.543  -1.091  -1.458  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.730   0.478  -1.837  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.365  -1.610   1.259  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.445  -1.288   1.150  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.580  -2.052  -0.205  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.396   2.066   0.620  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.064   1.176   1.338  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.593   0.840   1.893  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.041   1.527   0.162  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12
CONECT    3    4    5    6
CONECT    4   13   14   15
CONECT    5   16   17   18
CONECT    6    7    7    8
CONECT    8   19
END
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SMILES for HMDB0002141 (N-Methyl-a-aminoisobutyric acid)

CNC(C)(C)C(O)=O
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INCHI for HMDB0002141 (N-Methyl-a-aminoisobutyric acid)

InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Methylamino)isobutyric acidChEBI
2-(Methylamino)isobutyrateGenerator
N-Methyl-a-aminoisobutyrateGenerator
N-Methylaminoisobutyric acidChEMBL, HMDB
N-MethylaminoisobutyrateGenerator, HMDB
N-Methyl-alpha-aminoisobutyrateHMDB, Generator
N-Methyl-alpha-aminoisobutyric acidHMDB
N-(methylamino)Isobutyric acidMeSH, HMDB
AMAIBMeSH, HMDB
N-Methyl alpha-aminoisobutyric acidMeSH, HMDB
alpha-MethylaminoisobutyrateMeSH, HMDB
alpha-(methylamino)IsobutyrateMeSH, Generator, HMDB
a-(Methylamino)isobutyrateGenerator, HMDB
a-(Methylamino)isobutyric acidGenerator, HMDB
Α-(methylamino)isobutyrateGenerator, HMDB
Α-(methylamino)isobutyric acidGenerator, HMDB
N-Methyl-a-aminoisobutyric acidGenerator
N-Methyl-α-aminoisobutyrateGenerator, HMDB
N-Methyl-α-aminoisobutyric acidGenerator, HMDB
Chemical FormulaC5H11NO2
Average Molecular Weight117.1463
Monoisotopic Molecular Weight117.078978601
IUPAC Name2-methyl-2-(methylamino)propanoic acid
Traditional Name2-(methylamino)isobutyric acid
CAS Registry Number2566-34-9
SMILES
CNC(C)(C)C(O)=O
InChI Identifier
InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
InChI KeyDLAMVQGYEVKIRE-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
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility136 g/LALOGPS
logP-2.1ALOGPS
logP-2.2ChemAxon
logS0.06ALOGPS
pKa (Strongest Acidic)2.23ChemAxon
pKa (Strongest Basic)10.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.99 m³·mol⁻¹ChemAxon
Polarizability12.27 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]+125.94331661259
DarkChem[M-H]-121.93431661259
DeepCCS[M+H]+127.87430932474
DeepCCS[M-H]-125.07430932474
DeepCCS[M-2H]-161.47930932474
DeepCCS[M+Na]+136.18530932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+132.832859911
AllCCS[M+Na]+133.932859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-130.132859911
AllCCS[M+HCOO]-133.932859911

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, 2022.1.14 minutes32390414
Predicted by Siyang on May 30, 20228.7838 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.38 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid315.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid543.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid303.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid58.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid179.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid41.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid274.1 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 Acid226.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)669.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid566.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid35.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid632.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid184.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate563.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA458.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water242.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Methyl-a-aminoisobutyric acidCNC(C)(C)C(O)=O1814.9Standard polar33892256
N-Methyl-a-aminoisobutyric acidCNC(C)(C)C(O)=O944.0Standard non polar33892256
N-Methyl-a-aminoisobutyric acidCNC(C)(C)C(O)=O983.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methyl-a-aminoisobutyric acid,1TMS,isomer #1CNC(C)(C)C(=O)O[Si](C)(C)C993.6Semi standard non polar33892256
N-Methyl-a-aminoisobutyric acid,1TMS,isomer #2CN(C(C)(C)C(=O)O)[Si](C)(C)C1167.0Semi standard non polar33892256
N-Methyl-a-aminoisobutyric acid,2TMS,isomer #1CN(C(C)(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1194.8Semi standard non polar33892256
N-Methyl-a-aminoisobutyric acid,2TMS,isomer #1CN(C(C)(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1166.8Standard non polar33892256
N-Methyl-a-aminoisobutyric acid,2TMS,isomer #1CN(C(C)(C)C(=O)O[Si](C)(C)C)[Si](C)(C)C1211.6Standard polar33892256
N-Methyl-a-aminoisobutyric acid,1TBDMS,isomer #1CNC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C1245.6Semi standard non polar33892256
N-Methyl-a-aminoisobutyric acid,1TBDMS,isomer #2CN(C(C)(C)C(=O)O)[Si](C)(C)C(C)(C)C1411.8Semi standard non polar33892256
N-Methyl-a-aminoisobutyric acid,2TBDMS,isomer #1CN(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1663.1Semi standard non polar33892256
N-Methyl-a-aminoisobutyric acid,2TBDMS,isomer #1CN(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1657.4Standard non polar33892256
N-Methyl-a-aminoisobutyric acid,2TBDMS,isomer #1CN(C(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1509.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-a-aminoisobutyric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-5fba0a2d2108e729bca62017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-a-aminoisobutyric acid GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9800000000-0eb03e70c976ad55c75a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-a-aminoisobutyric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid Quattro_QQQ 10V, N/A-QTOF (Annotated)splash10-014i-0900000000-aa808db31e15719554e32012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid Quattro_QQQ 25V, N/A-QTOF (Annotated)splash10-00di-9000000000-bab3ca61968c0f1655d72012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid Quattro_QQQ 40V, N/A-QTOF (Annotated)splash10-00di-9100000000-a3b4db0612a98cb07c6e2012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 10V, Positive-QTOFsplash10-00di-9200000000-08316a6d4782c3dd334a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 20V, Positive-QTOFsplash10-00di-9000000000-f3b337147d8b8df303682017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 40V, Positive-QTOFsplash10-05fu-9000000000-9b793144ee28f81da77e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 10V, Negative-QTOFsplash10-014i-1900000000-22f34917de1c91b5309b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 20V, Negative-QTOFsplash10-014i-6900000000-3e1e8105c25d0baac4f42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 40V, Negative-QTOFsplash10-05fu-9000000000-99c906e2c488e0c37b442017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 10V, Negative-QTOFsplash10-014i-0900000000-92555825d99a6154218c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 20V, Negative-QTOFsplash10-014i-4900000000-947b8ec1a2963201eda32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 40V, Negative-QTOFsplash10-0006-9000000000-d948d5d95ae14e701f572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 10V, Positive-QTOFsplash10-00di-9100000000-62cb4ab58b19ca6396802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 20V, Positive-QTOFsplash10-00di-9000000000-c286143495e50fa10a8d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-a-aminoisobutyric acid 40V, Positive-QTOFsplash10-0ab9-9000000000-71a5ffa96c5ec81f74682021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB08832
Phenol Explorer Compound IDNot Available
FooDB IDFDB022865
KNApSAcK IDNot Available
Chemspider ID68242
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6508
PubChem Compound6951124
PDB IDNot Available
ChEBI ID134261
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Thongsong B, Subramanian RK, Ganapathy V, Prasad PD: Inhibition of amino acid transport system a by interleukin-1beta in trophoblasts. J Soc Gynecol Investig. 2005 Oct;12(7):495-503. [PubMed:16202926 ]