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Showing metabocard for 2-Methylpropanal (HMDB0031243)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:49 UTC
Update Date2023-02-21 17:20:10 UTC
HMDB IDHMDB0031243
Secondary Accession Numbers
  • HMDB31243
Metabolite Identification
Common Name2-Methylpropanal
Description2-Methylpropanal, also known as isobutylaldehyde or isobutyral, belongs to the class of organic compounds known as short-chain aldehydes. These are aldehydes with a chain length between 2 and 5 carbon atoms. 2-Methylpropanal exists in all eukaryotes, ranging from yeast to humans. 2-Methylpropanal is an aldehydic, floral, and fresh tasting compound. 2-Methylpropanal is found, on average, in the highest concentration within milk (cow). 2-Methylpropanal has also been detected, but not quantified, in several different foods, such as greenthread tea, wheats, common grapes, other cereal products, and oxheart cabbages.
Structure
Data?1677000010
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031243 (2-Methylpropanal)


  Mrv1652309042000372D          

  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 O   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  2  0  0  0  0
M  END
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3D MOL for HMDB0031243 (2-Methylpropanal)

HMDB0031243
     RDKit          3D
2-Methylpropanal
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3338   -0.1796   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    0.0843    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -0.9433    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    1.4716    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    1.5414   -0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.7120   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -1.0851    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.3461   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.0600    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -0.6128   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.8336   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -1.1759    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    2.3069    0.6401 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  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
M  END
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3D SDF for HMDB0031243 (2-Methylpropanal)


  Mrv1652309042000372D          

  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 O   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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031243

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3

> <INCHI_KEY>
AMIMRNSIRUDHCM-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.1057

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.241472886046427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropanal

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.8615601586666667

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.84796973452829

> <JCHEM_PKA_STRONGEST_BASIC>
-7.008050141091526

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.919700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031243 (2-Methylpropanal)

HMDB0031243
     RDKit          3D
2-Methylpropanal
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.3338   -0.1796   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    0.0843    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -0.9433    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    1.4716    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    1.5414   -0.9384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.7120   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -1.0851    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -0.3461   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.0600    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -0.6128   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.8336   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -1.1759    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    2.3069    0.6401 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  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
M  END
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PDB for HMDB0031243 (2-Methylpropanal)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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 HMDB0031243 (2-Methylpropanal)

COMPND    HMDB0031243
HETATM    1  C1  UNL     1       1.334  -0.180  -0.354  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.029   0.084   0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.016  -0.943   0.090  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.436   1.472   0.046  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.148   1.541  -0.938  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.977   0.712  -0.145  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.774  -1.085   0.135  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.172  -0.346  -1.425  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.300   0.060   1.480  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.778  -0.613  -0.631  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.520  -1.834  -0.335  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.546  -1.176   1.045  1.00  0.00           H  
HETATM   13  H8  UNL     1      -0.141   2.307   0.640  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10   11   12
CONECT    4    5    5   13
END
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SMILES for HMDB0031243 (2-Methylpropanal)

CC(C)C=O
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INCHI for HMDB0031243 (2-Methylpropanal)

InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-MethylpropionaldehydeChEBI
alpha-MethylpropionaldehydeChEBI
IsobutanalChEBI
IsobutylaldehydeChEBI
Isobutyric aldehydeChEBI
a-MethylpropionaldehydeGenerator
Α-methylpropionaldehydeGenerator
2-Methyl-1-propanalHMDB
2-METHYL-propanalHMDB
2-Methyl-propionaldehydeHMDB
alpha -MethylpropionaldehydeHMDB
Butyric iso aldehydeHMDB
FEMA 2220HMDB
iso-ButyraldehydeHMDB
iso-C3H7CHOHMDB
IsobutaldehydeHMDB
Isobutyl aldehy deHMDB
Isobutyl aldehydeHMDB
IsobutyralHMDB
IsobutyraldehydHMDB
IsobutyraldehydeHMDB
Isobutyryl aldehydeHMDB
Isopropyl aldehydeHMDB
Isopropyl formaldehydeHMDB
IsopropylaldehydeHMDB
IsopropylformaldehydeHMDB
Methyl propanalHMDB
MethylpropanalHMDB
so-Butyl aldehydeHMDB
Valine aldehydeHMDB
2-MethylpropanalChEBI
Chemical FormulaC4H8O
Average Molecular Weight72.1057
Monoisotopic Molecular Weight72.057514878
IUPAC Name2-methylpropanal
Traditional Nameisobutyraldehyde
CAS Registry Number78-84-2
SMILES
CC(C)C=O
InChI Identifier
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
InChI KeyAMIMRNSIRUDHCM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentShort-chain aldehydes
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-65.9 °CNot Available
Boiling Point63.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility89 mg/mL at 25 °CNot Available
LogP0.740The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility53.7 g/LALOGPS
logP0.6ALOGPS
logP0.86ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)17.85ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.92 m³·mol⁻¹ChemAxon
Polarizability8.24 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]+112.21331661259
DarkChem[M-H]-105.63831661259
DeepCCS[M+H]+123.40630932474
DeepCCS[M-H]-121.51130932474
DeepCCS[M-2H]-157.06130932474
DeepCCS[M+Na]+131.54630932474
AllCCS[M+H]+120.232859911
AllCCS[M+H-H2O]+115.732859911
AllCCS[M+NH4]+124.432859911
AllCCS[M+Na]+125.632859911
AllCCS[M-H]-132.232859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-144.032859911

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, 2022.1.92 minutes32390414
Predicted by Siyang on May 30, 202213.005 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.33 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid82.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1434.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid516.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid353.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid150.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid478.5 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 Acid569.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)324.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid905.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid368.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1144.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid308.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate553.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA480.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water95.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-MethylpropanalCC(C)C=O853.0Standard polar33892256
2-MethylpropanalCC(C)C=O532.2Standard non polar33892256
2-MethylpropanalCC(C)C=O538.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methylpropanal,1TMS,isomer #1CC(C)=CO[Si](C)(C)C819.3Semi standard non polar33892256
2-Methylpropanal,1TMS,isomer #1CC(C)=CO[Si](C)(C)C727.9Standard non polar33892256
2-Methylpropanal,1TBDMS,isomer #1CC(C)=CO[Si](C)(C)C(C)(C)C1028.5Semi standard non polar33892256
2-Methylpropanal,1TBDMS,isomer #1CC(C)=CO[Si](C)(C)C(C)(C)C975.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylpropanal EI-B (Non-derivatized)splash10-002f-9000000000-987cd15323d99af9f5512017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropanal EI-B (Non-derivatized)splash10-0006-9000000000-1fed4d315b146112b21e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropanal EI-B (Non-derivatized)splash10-002f-9000000000-987cd15323d99af9f5512018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylpropanal EI-B (Non-derivatized)splash10-0006-9000000000-1fed4d315b146112b21e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-dc3ff3769744ad1ee9d02016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylpropanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-cb6baf74480a5a4ab1ed2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 10V, Positive-QTOFsplash10-00di-9000000000-58d96802e35b00bb34382015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 20V, Positive-QTOFsplash10-00di-9000000000-935757dca5822bf99c592015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 40V, Positive-QTOFsplash10-052f-9000000000-70f55b8222bfdf58adb02015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 10V, Negative-QTOFsplash10-00di-9000000000-def551c4e49daf8d790b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 20V, Negative-QTOFsplash10-00di-9000000000-db936d35c1e102f7ca972015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 40V, Negative-QTOFsplash10-0ab9-9000000000-342576c8a51a5b054f422015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 10V, Positive-QTOFsplash10-0a4i-9000000000-63d5fc7a9f901fbe55c22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 20V, Positive-QTOFsplash10-0a4i-9000000000-a74f47a36c87271fae622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 40V, Positive-QTOFsplash10-0006-9000000000-1473b269db466f1a2bf22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 10V, Negative-QTOFsplash10-00di-9000000000-77e5dcf17bd83eca2c672021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 20V, Negative-QTOFsplash10-00di-9000000000-53cc0c445db79b43e5ff2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylpropanal 40V, Negative-QTOFsplash10-0a4i-9000000000-e6db48dafcc5dffdf9422021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003271
KNApSAcK IDC00050473
Chemspider ID6313
KEGG Compound IDC03219
BioCyc IDCPD-7000
BiGG IDNot Available
Wikipedia LinkIsobutyraldehyde
METLIN IDNot Available
PubChem Compound6561
PDB IDNot Available
ChEBI ID48943
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. Li J, Fu N, Li X, Luo S, Cheng JP: Chiral primary-tertiary diamine-Bronsted acid salt catalyzed syn-selective cross-aldol reaction of aldehydes. J Org Chem. 2010 Jul 2;75(13):4501-7. doi: 10.1021/jo100976e. [PubMed:20521772 ]
  2. Nugent TC, Bibi A, Sadiq A, Shoaib M, Umar MN, Tehrani FN: Chiral picolylamines for Michael and aldol reactions: probing substrate boundaries. Org Biomol Chem. 2012 Dec 14;10(46):9287-94. doi: 10.1039/c2ob26382c. Epub 2012 Oct 29. [PubMed:23104278 ]
  3. Liu LL, Li HX, Wan LM, Ren ZG, Wang HF, Lang JP: A Mn(III)-superoxo complex of a zwitterionic calix[4]arene with an unprecedented linear end-on Mn(III)-O2 arrangement and good catalytic performance for alkene epoxidation. Chem Commun (Camb). 2011 Oct 21;47(39):11146-8. doi: 10.1039/c1cc14262c. Epub 2011 Sep 2. [PubMed:21892451 ]
  4. Fowler P, Smith K, Young J, Jeffrey L, Kirkland D, Pfuhler S, Carmichael P: Reduction of misleading ("false") positive results in mammalian cell genotoxicity assays. I. Choice of cell type. Mutat Res. 2012 Feb 18;742(1-2):11-25. doi: 10.1016/j.mrgentox.2011.10.014. Epub 2011 Nov 26. [PubMed:22138618 ]
  5. Choi JH, Park DR, Park S, Song IK: Nanostructured H(3+x)PW(12-x)NbxO40 (x = 0-3) Keggin heteropolyacid catalysts. J Nanosci Nanotechnol. 2011 Sep;11(9):7870-5. [PubMed:22097499 ]
  6. Rodriguez GM, Atsumi S: Isobutyraldehyde production from Escherichia coli by removing aldehyde reductase activity. Microb Cell Fact. 2012 Jun 25;11:90. doi: 10.1186/1475-2859-11-90. [PubMed:22731523 ]
  7. de Azevedo LC, Reis MM, Pereira GE, da Rocha GO, Silva LA, de Andrade JB: A liquid chromatographic method optimization for the assessment of low and high molar mass carbonyl compounds in wines. J Sep Sci. 2009 Oct;32(20):3432-40. doi: 10.1002/jssc.200900281. [PubMed:19777456 ]
  8. Tada M, Muratsugu S, Kinoshita M, Sasaki T, Iwasawa Y: Alternative selective oxidation pathways for aldehyde oxidation and alkene epoxidation on a SiO2-supported Ru-monomer complex catalyst. J Am Chem Soc. 2010 Jan 20;132(2):713-24. doi: 10.1021/ja9079513. [PubMed:20000837 ]
  9. Choi JH, Park DR, Park S, Song IK: Scanning tunneling microscopy study of nano-structured polyatom-substituted H4PW11M1O40 Keggin and H7P2W17M1O62 (M = Nb, Ta) Wells-Dawson heteropolyacid catalysts. J Nanosci Nanotechnol. 2012 Jul;12(7):5864-9. [PubMed:22966671 ]
  10. Atsumi S, Higashide W, Liao JC: Direct photosynthetic recycling of carbon dioxide to isobutyraldehyde. Nat Biotechnol. 2009 Dec;27(12):1177-80. doi: 10.1038/nbt.1586. [PubMed:19915552 ]
  11. Carere J, Baker P, Seah SY: Investigating the molecular determinants for substrate channeling in BphI-BphJ, an aldolase-dehydrogenase complex from the polychlorinated biphenyls degradation pathway. Biochemistry. 2011 Oct 4;50(39):8407-16. doi: 10.1021/bi200960j. Epub 2011 Sep 8. [PubMed:21838275 ]
  12. Jarboe LR: YqhD: a broad-substrate range aldehyde reductase with various applications in production of biorenewable fuels and chemicals. Appl Microbiol Biotechnol. 2011 Jan;89(2):249-57. doi: 10.1007/s00253-010-2912-9. Epub 2010 Oct 6. [PubMed:20924577 ]
  13. Liu X, Bastian S, Snow CD, Brustad EM, Saleski TE, Xu JH, Meinhold P, Arnold FH: Structure-guided engineering of Lactococcus lactis alcohol dehydrogenase LlAdhA for improved conversion of isobutyraldehyde to isobutanol. J Biotechnol. 2012 Dec 15;164(2):188-95. doi: 10.1016/j.jbiotec.2012.08.008. Epub 2012 Sep 3. [PubMed:22974724 ]
  14. Lu J, Brigham CJ, Gai CS, Sinskey AJ: Studies on the production of branched-chain alcohols in engineered Ralstonia eutropha. Appl Microbiol Biotechnol. 2012 Oct;96(1):283-97. doi: 10.1007/s00253-012-4320-9. Epub 2012 Aug 4. [PubMed:22864971 ]
  15. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. Carbonyl reductase [NADPH] 1
General function:
Involved in oxidoreductase activity
Specific function:
NADPH-dependent reductase with broad substrate specificity. Catalyzes the reduction of a wide variety of carbonyl compounds including quinones, prostaglandins, menadione, plus various xenobiotics. Catalyzes the reduction of the antitumor anthracyclines doxorubicin and daunorubicin to the cardiotoxic compounds doxorubicinol and daunorubicinol. Can convert prostaglandin E2 to prostaglandin F2-alpha. Can bind glutathione, which explains its higher affinity for glutathione-conjugated substrates. Catalyzes the reduction of S-nitrosoglutathione.
Gene Name:
CBR1
Uniprot ID:
P16152
Molecular weight:
30374.73
Reactions
2-Methylpropanal → Isobutanoldetails