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Showing metabocard for Isobutyramide (HMDB0253614)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:24:41 UTC
Update Date2021-09-26 23:06:57 UTC
HMDB IDHMDB0253614
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsobutyramide
Description2-methylpropanimidic acid belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. Based on a literature review very few articles have been published on 2-methylpropanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isobutyramide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isobutyramide 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 HMDB0253614 (Isobutyramide)


  Mrv0541 05041405402D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for HMDB0253614 (Isobutyramide)

HMDB0253614
     RDKit          3D
Isobutyramide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.6414    0.6085    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -0.3203    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -0.5195   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.1065   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.3645   -1.6838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.2512    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    1.0317    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    0.0309    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    1.4053    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -1.3155    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    0.4415   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -1.0702   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.1415   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    0.6690   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.5420    0.8858 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  2  3
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
M  END
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3D SDF for HMDB0253614 (Isobutyramide)


  Mrv0541 05041405402D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253614

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)

> <INCHI_KEY>
WFKAJVHLWXSISD-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.614094832862826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanimidic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.3893060947873823

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.920814744527395

> <JCHEM_PKA_STRONGEST_BASIC>
8.757841276050351

> <JCHEM_POLAR_SURFACE_AREA>
44.08

> <JCHEM_REFRACTIVITY>
34.6039

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253614 (Isobutyramide)

HMDB0253614
     RDKit          3D
Isobutyramide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.6414    0.6085    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -0.3203    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808   -0.5195   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.1065   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.3645   -1.6838 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    0.2512    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    1.0317    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811    0.0309    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    1.4053    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -1.3155    0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    0.4415   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -1.0702   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.1415   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    0.6690   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.5420    0.8858 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  2  3
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
M  END
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PDB for HMDB0253614 (Isobutyramide)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   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
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0253614 (Isobutyramide)

COMPND    HMDB0253614
HETATM    1  C1  UNL     1      -0.641   0.609   1.287  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.145  -0.320   0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.281  -0.520  -0.759  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.096   0.106  -0.423  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.221   0.364  -1.684  1.00  0.00           N  
HETATM    6  O1  UNL     1       2.228   0.251   0.366  1.00  0.00           O  
HETATM    7  H1  UNL     1       0.163   1.032   1.907  1.00  0.00           H  
HETATM    8  H2  UNL     1      -1.381   0.031   1.886  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.234   1.405   0.775  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.023  -1.315   0.712  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.759   0.441  -1.068  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.940  -1.070  -1.685  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.078  -1.142  -0.287  1.00  0.00           H  
HETATM   14  H8  UNL     1       2.116   0.669  -2.119  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.612  -0.542   0.886  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5    5    6
CONECT    5   14
CONECT    6   15
END
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SMILES for HMDB0253614 (Isobutyramide)

CC(C)C(O)=N
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INCHI for HMDB0253614 (Isobutyramide)

InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MethylpropanimidateGenerator
Chemical FormulaC4H9NO
Average Molecular Weight87.1204
Monoisotopic Molecular Weight87.068413915
IUPAC Name2-methylpropanimidic acid
Traditional Name2-methylpropanimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(O)=N
InChI Identifier
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
InChI KeyWFKAJVHLWXSISD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentPrimary carboxylic acid amides
Alternative Parents
Substituents
  • Primary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-0.09ALOGPS
logP0.39ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)6.92ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.08 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.6 m³·mol⁻¹ChemAxon
Polarizability9.61 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]+124.61330932474
DeepCCS[M-H]-122.71830932474
DeepCCS[M-2H]-158.25530932474
DeepCCS[M+Na]+132.72330932474
AllCCS[M+H]+124.132859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+128.232859911
AllCCS[M+Na]+129.432859911
AllCCS[M-H]-127.032859911
AllCCS[M+Na-2H]-131.732859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsobutyramideCC(C)C(O)=N1671.4Standard polar33892256
IsobutyramideCC(C)C(O)=N824.9Standard non polar33892256
IsobutyramideCC(C)C(O)=N953.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isobutyramide,2TMS,isomer #1CC(C)C(=N[Si](C)(C)C)O[Si](C)(C)C1105.8Semi standard non polar33892256
Isobutyramide,2TMS,isomer #1CC(C)C(=N[Si](C)(C)C)O[Si](C)(C)C1042.8Standard non polar33892256
Isobutyramide,2TMS,isomer #1CC(C)C(=N[Si](C)(C)C)O[Si](C)(C)C1130.1Standard polar33892256
Isobutyramide,2TBDMS,isomer #1CC(C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1501.8Semi standard non polar33892256
Isobutyramide,2TBDMS,isomer #1CC(C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1437.4Standard non polar33892256
Isobutyramide,2TBDMS,isomer #1CC(C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1431.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyramide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-85db22cb8837b21385022021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyramide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyramide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyramide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyramide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyramide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 10V, Positive-QTOFsplash10-000i-9000000000-699ceddcddd4f2fbc3c72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 20V, Positive-QTOFsplash10-00di-9000000000-c63db4023b9e81dd8e962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 40V, Positive-QTOFsplash10-00dl-9000000000-67735cecfbcf7a7866472016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 10V, Negative-QTOFsplash10-000i-9000000000-44118e86a3f227d3bc612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 20V, Negative-QTOFsplash10-000i-9000000000-3d96537b7cccaa2b8bbc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 40V, Negative-QTOFsplash10-0006-9000000000-92e9e209fc32f645ea872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 10V, Positive-QTOFsplash10-0006-9000000000-a3aeba5cc4ee53255dda2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 20V, Positive-QTOFsplash10-00dl-9000000000-b054d45bc6cdea4fa87e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 40V, Positive-QTOFsplash10-0006-9000000000-dac0477783afb4fcf02c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 10V, Negative-QTOFsplash10-000i-9000000000-cac7a5f55f0489e13d412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 20V, Negative-QTOFsplash10-000i-9000000000-0155fb135ca3ad9967452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyramide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00043612
Chemspider ID61707
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]