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Showing metabocard for Isobutanol (HMDB0006006)

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enzymes (33) Show 33 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2007-04-12 20:13:40 UTC
Update Date2023-02-21 17:17:11 UTC
HMDB IDHMDB0006006
Secondary Accession Numbers
  • HMDB06006
Metabolite Identification
Common NameIsobutanol
DescriptionIsobutanol is an aliphatic alcohol. Isobutanol is a colorless, flammable, organic compound with a characteristic smell. Isobutanol is widely used in industry, as a solvent in chemical reactions, as well as being a useful starting material for organic synthesis. Isobutanol is a flammable liquid that should be stored and used in well-ventilated areas. It is moderately irritating to the skin and greatly irritating to the eyes, mucous membranes and respiratory tract. Exposure to high concentrations of its vapour can cause temporary narcosis. Isobutanol is occasionally found as a volatile component of urine and arises from gut microbial metabolism. Isobutanol is used as one of the markers to measure occupational exposure to a mixture of solvents. Aliphatic alcohols levels increase in both diabetes mellitus and insulin-dependent diabetes patients. (PMID:5556886 , 2477620 , 9143482 , 7627316 , 2288731 ). Isobutanol is a microbial metabolite found in Clostridium, Cupriavidus, Escherichia, Geobacillus, Saccharomyces and Synechococcus (PMID:19946322 ).
Structure
Data?1676999831
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006006 (Isobutanol)


  Mrv1652305271900172D          

  5  4  0  0  0  0            999 V2000
   18.6164   -3.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1875   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9020   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4730   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1875   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0006006 (Isobutanol)

HMDB0006006
     RDKit          3D
Isobutanol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.4973    1.3659   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.0452   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -1.0532   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -0.4496    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    0.3330    0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    1.7675    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    2.0557   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.4172   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -0.1396   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.5359   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -1.8617   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.5497    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.4881    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.4850    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    0.6686   -0.4251 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
M  END
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3D SDF for HMDB0006006 (Isobutanol)


  Mrv1652305271900172D          

  5  4  0  0  0  0            999 V2000
   18.6164   -3.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1875   -3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9020   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4730   -3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1875   -4.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006006

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

> <INCHI_KEY>
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

> <FORMULA>
C4H10O

> <MOLECULAR_WEIGHT>
74.1216

> <EXACT_MASS>
74.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.065725629445156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropan-1-ol

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.7257261073333335

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32703147494006

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7809564328612169

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.005499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0006006 (Isobutanol)

HMDB0006006
     RDKit          3D
Isobutanol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.4973    1.3659   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.0452   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777   -1.0532   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -0.4496    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    0.3330    0.4939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    1.7675    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    2.0557   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    1.4172   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -0.1396   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.5359   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -1.8617   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.5497    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.4881    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.4850    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    0.6686   -0.4251 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
M  END
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PDB for HMDB0006006 (Isobutanol)

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  O   UNK     0      34.751  -7.059   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      32.083  -7.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.417  -6.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.750  -6.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.083  -8.599   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3    4    5                                                  
CONECT    3    1    2                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0006006 (Isobutanol)

COMPND    HMDB0006006
HETATM    1  C1  UNL     1      -0.497   1.366  -0.116  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.051  -0.045  -0.277  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.178  -1.053  -0.199  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.055  -0.450   0.667  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.196   0.333   0.494  1.00  0.00           O  
HETATM    6  H1  UNL     1      -0.396   1.767   0.904  1.00  0.00           H  
HETATM    7  H2  UNL     1       0.043   2.056  -0.788  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.574   1.417  -0.436  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.383  -0.140  -1.314  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.141  -0.536  -0.433  1.00  0.00           H  
HETATM   11  H6  UNL     1      -1.030  -1.862  -0.965  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.200  -1.550   0.787  1.00  0.00           H  
HETATM   13  H8  UNL     1       0.742  -0.488   1.715  1.00  0.00           H  
HETATM   14  H9  UNL     1       1.360  -1.485   0.386  1.00  0.00           H  
HETATM   15  H10 UNL     1       2.289   0.669  -0.425  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
END
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SMILES for HMDB0006006 (Isobutanol)

CC(C)CO
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INCHI for HMDB0006006 (Isobutanol)

InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HydroxymethylpropaneChEBI
2-Methyl-1-propanolChEBI
2-MethylpropanolChEBI
I-butanolChEBI
I-butyl alcoholChEBI
IBAChEBI
Iso-butyl alcoholChEBI
Iso-C4H9OHChEBI
Isobutyl alcoholChEBI
IsobutylalkoholChEBI
IsopropylcarbinolChEBI
2-Methyl propanolHMDB
2-Methyl-1-propanyl alcoholHMDB
2-Methylpropan-1-olHMDB
2-MethylpropanoIHMDB
2-Methylpropanol-1HMDB
2-Methylpropyl alcoholHMDB
Alcool isobutyliqueHMDB
Isopropyl carbitolHMDB
Methyl-2 propanol-1HMDB
Isobutyl alcohol, aluminum saltMeSH, HMDB
Isobutyl alcohol, sodium saltMeSH, HMDB
Isobutyl alcohol, titanium (+4) saltMeSH, HMDB
IsobutanolMeSH
Chemical FormulaC4H10O
Average Molecular Weight74.1216
Monoisotopic Molecular Weight74.073164942
IUPAC Name2-methylpropan-1-ol
Traditional Nameisobutanol
CAS Registry Number78-83-1
SMILES
CC(C)CO
InChI Identifier
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChI KeyZXEKIIBDNHEJCQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-108 °CNot Available
Boiling Point108.00 to 109.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility85 mg/mL at 25 °CNot Available
LogP0.76HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility140 g/LALOGPS
logP0.6ALOGPS
logP0.73ChemAxon
logS0.28ALOGPS
pKa (Strongest Acidic)17.33ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.01 m³·mol⁻¹ChemAxon
Polarizability9.07 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]+113.61731661259
DarkChem[M-H]-106.31631661259
DeepCCS[M+H]+124.28630932474
DeepCCS[M-H]-122.39130932474
DeepCCS[M-2H]-157.89130932474
DeepCCS[M+Na]+132.39330932474
AllCCS[M+H]+120.632859911
AllCCS[M+H-H2O]+116.132859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.032859911
AllCCS[M-H]-134.532859911
AllCCS[M+Na-2H]-140.232859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsobutanolCC(C)CO972.8Standard polar33892256
IsobutanolCC(C)CO584.4Standard non polar33892256
IsobutanolCC(C)CO611.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isobutanol,1TMS,isomer #1CC(C)CO[Si](C)(C)C747.8Semi standard non polar33892256
Isobutanol,1TBDMS,isomer #1CC(C)CO[Si](C)(C)C(C)(C)C965.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isobutanol EI-B (Non-derivatized)splash10-0006-9000000000-7f721031d45407da0ffa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobutanol EI-B (Non-derivatized)splash10-0006-9000000000-8f50f8925987fafa9f6e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobutanol EI-B (Non-derivatized)splash10-0006-9000000000-a022508915e78517db512017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobutanol EI-B (Non-derivatized)splash10-0006-9000000000-7f721031d45407da0ffa2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobutanol EI-B (Non-derivatized)splash10-0006-9000000000-8f50f8925987fafa9f6e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobutanol EI-B (Non-derivatized)splash10-0006-9000000000-a022508915e78517db512018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c81d9b093b562948ccc22016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutanol GC-MS (1 TMS) - 70eV, Positivesplash10-0fnl-9300000000-9cc13c092f82e7caebed2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-df76ec6cf6a8bfca3cf42015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 10V, Positive-QTOFsplash10-056r-9000000000-51f6abf0e4afb219bd9d2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 20V, Positive-QTOFsplash10-0a4i-9000000000-5c3b0b379d64147f0e142015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 40V, Positive-QTOFsplash10-0a4i-9000000000-aed2ffb2e0c694af93ea2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 10V, Negative-QTOFsplash10-00di-9000000000-4648efd7a78339de7e6c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 20V, Negative-QTOFsplash10-00di-9000000000-5d4c9a7c73ad8673a5e52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 40V, Negative-QTOFsplash10-0ab9-9000000000-c25bee7b5f5bbb13555b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 10V, Positive-QTOFsplash10-0a4i-9000000000-93c1347da9e7b93b1d4b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 20V, Positive-QTOFsplash10-0a4i-9000000000-ecfc77b9101748cfda5b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 40V, Positive-QTOFsplash10-052f-9000000000-27a65778ea4120a1bdbc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 10V, Negative-QTOFsplash10-00di-9000000000-4745be1f2771d5de1ace2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 20V, Negative-QTOFsplash10-00di-9000000000-484b0e56f4502be3a0d32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutanol 40V, Negative-QTOFsplash10-0ab9-9000000000-737dc8aa570b134872af2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-17Wishart 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
  • Feces
  • Saliva
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)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal 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
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. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
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 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003274
KNApSAcK IDC00050470
Chemspider ID6312
KEGG Compound IDC14710
BioCyc IDISOBUTANOL
BiGG IDNot Available
Wikipedia LinkIsobutanol
METLIN IDNot Available
PubChem Compound6560
PDB IDNot Available
ChEBI ID46645
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4. [PubMed:5556886 ]
  2. Bilzer N, Schmutte P, Jehs M, Penners BM: [Kinetics of aliphatic alcohols (methanol, propanol-1 and isobutanol) in the presence of alcohol in the human body]. Blutalkohol. 1990 Nov;27(6):385-409. [PubMed:2288731 ]
  3. Inglik N, Rudenko BA, Kakhnovskii IM, Koroleva TV: [Gas chromatographic study of the composition of the volatile components of the urine in normal subjects and patients with diabetes mellitus]. Lab Delo. 1989;(8):24-7. [PubMed:2477620 ]
  4. Norback D, Bjornsson E, Janson C, Widstrom J, Boman G: Asthmatic symptoms and volatile organic compounds, formaldehyde, and carbon dioxide in dwellings. Occup Environ Med. 1995 Jun;52(6):388-95. [PubMed:7627316 ]
  5. Kruszewski FH, Walker TL, DiPasquale LC: Evaluation of a human corneal epithelial cell line as an in vitro model for assessing ocular irritation. Fundam Appl Toxicol. 1997 Apr;36(2):130-40. [PubMed:9143482 ]
  6. Evenepoel P, Meijers BK, Bammens BR, Verbeke K: Uremic toxins originating from colonic microbial metabolism. Kidney Int Suppl. 2009 Dec;(114):S12-9. doi: 10.1038/ki.2009.402. [PubMed:19946322 ]

Only showing the first 10 proteins. There are 33 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Serum paraoxonase/lactonase 3
General function:
Involved in arylesterase activity
Specific function:
Has low activity towards the organophosphate paraxon and aromatic carboxylic acid esters. Rapidly hydrolyzes lactones such as statin prodrugs (e.g. lovastatin). Hydrolyzes aromatic lactones and 5- or 6-member ring lactones with aliphatic substituents but not simple lactones or those with polar substituents.
Gene Name:
PON3
Uniprot ID:
Q15166
Molecular weight:
39607.185
Enzyme Details
2. Serum paraoxonase/arylesterase 1
General function:
Involved in arylesterase activity
Specific function:
Hydrolyzes the toxic metabolites of a variety of organophosphorus insecticides. Capable of hydrolyzing a broad spectrum of organophosphate substrates and lactones, and a number of aromatic carboxylic acid esters. Mediates an enzymatic protection of low density lipoproteins against oxidative modification and the consequent series of events leading to atheroma formation.
Gene Name:
PON1
Uniprot ID:
P27169
Molecular weight:
39730.99
Enzyme Details
3. Serum paraoxonase/arylesterase 2
General function:
Involved in arylesterase activity
Specific function:
Capable of hydrolyzing lactones and a number of aromatic carboxylic acid esters. Has antioxidant activity. Is not associated with high density lipoprotein. Prevents LDL lipid peroxidation, reverses the oxidation of mildly oxidized LDL, and inhibits the ability of MM-LDL to induce monocyte chemotaxis.
Gene Name:
PON2
Uniprot ID:
Q15165
Molecular weight:
39380.535
Enzyme Details
4. Intestinal-type alkaline phosphatase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ALPI
Uniprot ID:
P09923
Molecular weight:
56811.695
Enzyme Details
5. Lysosomal acid phosphatase
General function:
Involved in acid phosphatase activity
Specific function:
Not Available
Gene Name:
ACP2
Uniprot ID:
P11117
Molecular weight:
48343.92
Enzyme Details
6. Alkaline phosphatase, tissue-nonspecific isozyme
General function:
Involved in catalytic activity
Specific function:
This isozyme may play a role in skeletal mineralization.
Gene Name:
ALPL
Uniprot ID:
P05186
Molecular weight:
57304.435
Enzyme Details
7. Tartrate-resistant acid phosphatase type 5
General function:
Involved in hydrolase activity
Specific function:
Involved in osteopontin/bone sialoprotein dephosphorylation. Its expression seems to increase in certain pathological states such as Gaucher and Hodgkin diseases, the hairy cell, the B-cell, and the T-cell leukemias.
Gene Name:
ACP5
Uniprot ID:
P13686
Molecular weight:
36598.47
Enzyme Details
8. Alkaline phosphatase, placental-like
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ALPPL2
Uniprot ID:
P10696
Molecular weight:
57376.515
Enzyme Details
9. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Enzyme Details
10. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595

Only showing the first 10 proteins. There are 33 proteins in total.

Show all enzymes and transporters