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Showing metabocard for 2-Methyl-1-propylamine (HMDB0034198)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:59:41 UTC
Update Date2023-02-21 17:24:00 UTC
HMDB IDHMDB0034198
Secondary Accession Numbers
  • HMDB34198
Metabolite Identification
Common Name2-Methyl-1-propylamine
Description2-Methyl-1-propylamine, also known as isobutylamine or 1-amino-2-methylpropane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 2-Methyl-1-propylamine exists in all living organisms, ranging from bacteria to humans. 2-Methyl-1-propylamine is a cheesy and fishy tasting compound. 2-Methyl-1-propylamine is found, on average, in the highest concentration within a few different foods, such as beer, red wine, and white wine. 2-Methyl-1-propylamine has also been detected, but not quantified in, a few different foods, such as black elderberries (Sambucus nigra), common grapes (Vitis vinifera), and french plantains (Musa X paradisiaca). This could make 2-methyl-1-propylamine a potential biomarker for the consumption of these foods. 2-Methyl-1-propylamine 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 2-Methyl-1-propylamine.
Structure
Data?1677000240
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034198 (2-Methyl-1-propylamine)


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034198 (2-Methyl-1-propylamine)

HMDB0034198
     RDKit          3D
2-Methyl-1-propylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.3438    0.9789    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.2229   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -1.1592   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    0.2284    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -0.5042   -0.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.7752    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.8248    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    2.0833    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    0.7983   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.5830    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -1.8506   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.1784   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -0.2096    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    1.2872    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -0.8342    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    0.1202   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
Download

3D SDF for HMDB0034198 (2-Methyl-1-propylamine)


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034198

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CN

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3

> <INCHI_KEY>
KDSNLYIMUZNERS-UHFFFAOYSA-N

> <FORMULA>
C4H11N

> <MOLECULAR_WEIGHT>
73.1368

> <EXACT_MASS>
73.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.51273893369577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropan-1-amine

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.6188443106666669

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.236564448635933

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
23.663

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034198 (2-Methyl-1-propylamine)

HMDB0034198
     RDKit          3D
2-Methyl-1-propylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.3438    0.9789    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    0.2229   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -1.1592   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    0.2284    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -0.5042   -0.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.7752    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.8248    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    2.0833    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170    0.7983   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -1.5830    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -1.8506   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.1784   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -0.2096    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    1.2872    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -0.8342    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3283    0.1202   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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PDB for HMDB0034198 (2-Methyl-1-propylamine)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4    5                                                       
CONECT    4    1    2    3                                                  
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0034198 (2-Methyl-1-propylamine)

COMPND    HMDB0034198
HETATM    1  C1  UNL     1      -1.344   0.979   0.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.346   0.223  -0.255  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.798  -1.159  -0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.976   0.228   0.482  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.941  -0.504  -0.323  1.00  0.00           N  
HETATM    6  H1  UNL     1      -2.374   0.775   0.263  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.194   0.825   1.661  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.173   2.083   0.411  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.217   0.798  -1.196  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.531  -1.583   0.098  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.067  -1.851  -0.674  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.282  -1.178  -1.623  1.00  0.00           H  
HETATM   13  H8  UNL     1       0.885  -0.210   1.492  1.00  0.00           H  
HETATM   14  H9  UNL     1       1.306   1.287   0.528  1.00  0.00           H  
HETATM   15  H10 UNL     1       2.755  -0.834   0.257  1.00  0.00           H  
HETATM   16  H11 UNL     1       2.328   0.120  -1.074  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10   11   12
CONECT    4    5   13   14
CONECT    5   15   16
END
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SMILES for HMDB0034198 (2-Methyl-1-propylamine)

CC(C)CN
Download

INCHI for HMDB0034198 (2-Methyl-1-propylamine)

InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Amino-2-methylpropaneChEBI
2-Methyl-1-aminopropaneChEBI
2-Methyl-1-propanamineChEBI
2-MethylpropylamineChEBI
3-Methyl-2-propylamineChEBI
I-butylamineChEBI
IBAChEBI
Iso-butylamineChEBI
Iso-C4H9NH2ChEBI
IsobutylamineChEBI
MonoisobutylamineChEBI
ValamineChEBI
2-Methylpropan-1-amineKegg
2-Methyl-1-propanamine, 9ciHMDB
2-MethylpropanamineHMDB
Isobutylamine, 8ciHMDB
Valamine?HMDB
Isobutylamine hydrochlorideMeSH, HMDB
Chemical FormulaC4H11N
Average Molecular Weight73.1368
Monoisotopic Molecular Weight73.089149357
IUPAC Name2-methylpropan-1-amine
Traditional Nameisobutylamine
CAS Registry Number78-81-9
SMILES
CC(C)CN
InChI Identifier
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
InChI KeyKDSNLYIMUZNERS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-84.6 °CNot Available
Boiling Point67.00 to 71.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP0.73Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility85.5 g/LALOGPS
logP0.54ALOGPS
logP0.62ChemAxon
logS0.07ALOGPS
pKa (Strongest Basic)10.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.66 m³·mol⁻¹ChemAxon
Polarizability9.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+113.44331661259
DarkChem[M-H]-106.40431661259
DeepCCS[M+H]+122.84630932474
DeepCCS[M-H]-120.92130932474
DeepCCS[M-2H]-156.630932474
DeepCCS[M+Na]+131.13530932474
AllCCS[M+H]+120.632859911
AllCCS[M+H-H2O]+116.132859911
AllCCS[M+NH4]+124.732859911
AllCCS[M+Na]+125.932859911
AllCCS[M-H]-134.932859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-146.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-propylamineCC(C)CN813.0Standard polar33892256
2-Methyl-1-propylamineCC(C)CN554.4Standard non polar33892256
2-Methyl-1-propylamineCC(C)CN578.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-propylamine,1TMS,isomer #1CC(C)CN[Si](C)(C)C808.4Semi standard non polar33892256
2-Methyl-1-propylamine,1TMS,isomer #1CC(C)CN[Si](C)(C)C842.9Standard non polar33892256
2-Methyl-1-propylamine,2TMS,isomer #1CC(C)CN([Si](C)(C)C)[Si](C)(C)C1134.3Semi standard non polar33892256
2-Methyl-1-propylamine,2TMS,isomer #1CC(C)CN([Si](C)(C)C)[Si](C)(C)C1085.4Standard non polar33892256
2-Methyl-1-propylamine,1TBDMS,isomer #1CC(C)CN[Si](C)(C)C(C)(C)C1044.6Semi standard non polar33892256
2-Methyl-1-propylamine,1TBDMS,isomer #1CC(C)CN[Si](C)(C)C(C)(C)C1041.4Standard non polar33892256
2-Methyl-1-propylamine,2TBDMS,isomer #1CC(C)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1477.9Semi standard non polar33892256
2-Methyl-1-propylamine,2TBDMS,isomer #1CC(C)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1475.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-propylamine EI-B (Non-derivatized)splash10-001i-9000000000-574f66588dfab0402c222017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-propylamine EI-B (Non-derivatized)splash10-001i-9000000000-cbacb2f6f569309df9ee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-propylamine EI-B (Non-derivatized)splash10-001i-9000000000-8b23a8ba6fd9436673232017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-propylamine GC-EI-TOF (Non-derivatized)splash10-00g0-2900000000-1469790132a82520b69a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-propylamine EI-B (Non-derivatized)splash10-001i-9000000000-574f66588dfab0402c222018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-propylamine EI-B (Non-derivatized)splash10-001i-9000000000-cbacb2f6f569309df9ee2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-propylamine EI-B (Non-derivatized)splash10-001i-9000000000-8b23a8ba6fd9436673232018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-propylamine GC-EI-TOF (Non-derivatized)splash10-00g0-2900000000-1469790132a82520b69a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-propylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-c7a89eacfdee0a6391d12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-propylamine 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 - 2-Methyl-1-propylamine LC-ESI-QFT , positive-QTOFsplash10-0a4i-9000000000-be90885b9c998b98408a2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-1-propylamine LC-ESI-QTOF 35V, positive-QTOFsplash10-0006-9000000000-7188e7fbb84ce364093f2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Methyl-1-propylamine 35V, Positive-QTOFsplash10-052f-9000000000-fe94046784a8cacc1bb82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 10V, Positive-QTOFsplash10-05fr-9000000000-93ee3d5de1eed73557142015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 20V, Positive-QTOFsplash10-0a4i-9000000000-378dc6a99d7fe42567192015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 40V, Positive-QTOFsplash10-0a4i-9000000000-b706f1316ab173a1445a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 10V, Negative-QTOFsplash10-00di-9000000000-fc643f221d10cab0ac2e2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 20V, Negative-QTOFsplash10-00di-9000000000-ea34f0e23ef326100a262015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 40V, Negative-QTOFsplash10-05fr-9000000000-bfbf15cee383cc7eb6542015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 10V, Negative-QTOFsplash10-00di-9000000000-ec2c51ce9a0f917d72492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 20V, Negative-QTOFsplash10-00di-9000000000-41c058f7a5dc06cd167d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 40V, Negative-QTOFsplash10-00di-9000000000-88b40b630f3240da05f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 10V, Positive-QTOFsplash10-00di-9000000000-21e012de63609b7d10bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 20V, Positive-QTOFsplash10-0ab9-9000000000-6bda48c95edfcff8c6392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-propylamine 40V, Positive-QTOFsplash10-052f-9000000000-d99ac260da7a3d789d5e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012495
KNApSAcK IDC00050472
Chemspider ID6310
KEGG Compound IDC02787
BioCyc IDCPD-630
BiGG IDNot Available
Wikipedia LinkIsobutylamine
METLIN IDNot Available
PubChem Compound6558
PDB IDIBN
ChEBI ID15997
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1045141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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  9. Meenach SA, Otu CG, Anderson KW, Hilt JZ: Controlled synergistic delivery of paclitaxel and heat from poly(beta-amino ester)/iron oxide-based hydrogel nanocomposites. Int J Pharm. 2012 May 10;427(2):177-84. doi: 10.1016/j.ijpharm.2012.01.052. Epub 2012 Feb 1. [PubMed:22326297 ]
  10. Cohen RD, Liu Y, Gong X: Analysis of volatile bases by high performance liquid chromatography with aerosol-based detection. J Chromatogr A. 2012 Mar 16;1229:172-9. doi: 10.1016/j.chroma.2012.01.036. Epub 2012 Jan 20. [PubMed:22305356 ]
  11. Zhong Z, Chen F, Ang TP, Han Y, Lim W, Gedanken A: Impact of growth kinetics on morphology and pore structure of TiO2-one-pot synthesis of macroporous TiO2 microspheres. Inorg Chem. 2006 Jun 12;45(12):4619-25. [PubMed:16749824 ]
  12. Pramateftaki PV, Metafa M, Karapetrou G, Marmaras G: Assessment of the genetic polymorphism and biogenic amine production of indigenous Oenococcus oeni strains isolated from Greek red wines. Food Microbiol. 2012 Feb;29(1):113-20. doi: 10.1016/j.fm.2011.09.007. Epub 2011 Sep 17. [PubMed:22029925 ]
  13. Diehl PA, Vlimant M, Guerenstein P, Guerin PM: Ultrastructure and receptor cell responses of the antennal grooved peg sensilla of Triatoma infestans (Hemiptera: Reduviidae). Arthropod Struct Dev. 2003 Apr;31(4):271-85. [PubMed:18088986 ]
  14. Garg RP, Qian XL, Alemany LB, Moran S, Parry RJ: Investigations of valanimycin biosynthesis: elucidation of the role of seryl-tRNA. Proc Natl Acad Sci U S A. 2008 May 6;105(18):6543-7. doi: 10.1073/pnas.0708957105. Epub 2008 May 1. [PubMed:18451033 ]
  15. Taniguchi K, Murata K, Murakami Y, Takahashi S, Nakamura T, Hashimoto K, Koshino H, Dohmae N, Yohda M, Hirose T, Maeda M, Odaka M: Novel catalytic activity of nitrile hydratase from Rhodococcus sp. N771. J Biosci Bioeng. 2008 Aug;106(2):174-9. doi: 10.1263/jbb.106.174. [PubMed:18804061 ]
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