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Showing metabocard for Isopentanol (HMDB0006007)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-04-12 20:14:15 UTC
Update Date2023-02-21 17:17:11 UTC
HMDB IDHMDB0006007
Secondary Accession Numbers
  • HMDB06007
Metabolite Identification
Common NameIsopentanol
DescriptionIsopentanol, also known as isoamyl alcohol or 3-methylbutanol, 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). Thus, isopentanol is considered to be a fatty alcohol lipid molecule. Isopentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Isopentanol exists in all eukaryotes, ranging from yeast to humans. Isopentanol is an alcoholic, banana, and burnt tasting compound. Isopentanol is found, on average, in the highest concentration within milk (cow). Isopentanol has also been detected, but not quantified, in several different foods, such as chinese cinnamons, grapefruits, walnuts, wild leeks, and spearmints. This could make isopentanol a potential biomarker for the consumption of these foods. Isopentanol is one of several isomers of amyl alcohol. Isopentanol is the major higher chain alcohol in alcoholic beverages and is present in cider, mead, beer, wine, and spirits to varying degrees, being obtained by the fermentation of starches. Isopentanol, with regard to humans, has been found to be associated with the diseases such as ulcerative colitis; isopentanol has also been linked to the inborn metabolic disorder celiac disease. Isopentanol is a metabolite found in Escherichia (PMID:18676713 ).
Structure
Data?1676999831
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006007 (Isopentanol)


  Mrv1652309272007432D          

  6  5  0  0  1  0            999 V2000
   -0.9596    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0006007 (Isopentanol)

HMDB0006007
     RDKit          3D
Isopentanol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.9778   -1.2669    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    0.2037    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.0443   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.4900   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -0.3813    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -0.2095   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -1.7291   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -1.4125   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -1.8271    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    0.4061    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    1.2731   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.4512   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    1.9991    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    0.2485   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    1.5704   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -0.1070    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.4328    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    0.6798   -0.5696 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
  5  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
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0006007 (Isopentanol)


  Mrv1652309272007432D          

  6  5  0  0  1  0            999 V2000
   -0.9596    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006007

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
PHTQWCKDNZKARW-UHFFFAOYSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.1482

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.028464538980348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutan-1-ol

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0923410423333335

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.166789338364286

> <JCHEM_PKA_STRONGEST_BASIC>
-1.851046343399461

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.6835

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoamyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0006007 (Isopentanol)

HMDB0006007
     RDKit          3D
Isopentanol
 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.9778   -1.2669    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    0.2037    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.0443   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    0.4900   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -0.3813    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966   -0.2095   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -1.7291   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -1.4125   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -1.8271    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    0.4061    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536    1.2731   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    0.4512   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    1.9991    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    0.2485   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    1.5704   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -0.1070    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.4328    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    0.6798   -0.5696 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
  5  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
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0006007 (Isopentanol)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -1.791   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.125   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.791   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.458   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.876   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.210   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0006007 (Isopentanol)

COMPND    HMDB0006007
HETATM    1  C1  UNL     1      -0.978  -1.267   0.154  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.642   0.204   0.316  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.750   1.044  -0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.691   0.490  -0.347  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.715  -0.381   0.353  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.997  -0.209  -0.169  1.00  0.00           O  
HETATM    7  H1  UNL     1      -0.397  -1.729  -0.672  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.050  -1.412  -0.113  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.754  -1.827   1.097  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.566   0.406   1.422  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.554   1.273  -1.357  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.686   0.451  -0.169  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.810   1.999   0.245  1.00  0.00           H  
HETATM   14  H8  UNL     1       0.586   0.248  -1.407  1.00  0.00           H  
HETATM   15  H9  UNL     1       0.927   1.570  -0.192  1.00  0.00           H  
HETATM   16  H10 UNL     1       1.763  -0.107   1.426  1.00  0.00           H  
HETATM   17  H11 UNL     1       1.378  -1.433   0.290  1.00  0.00           H  
HETATM   18  H12 UNL     1       3.130   0.680  -0.570  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6   18
END
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SMILES for HMDB0006007 (Isopentanol)

CC(C)CCO
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INCHI for HMDB0006007 (Isopentanol)

InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-HYDROXY-3-methylbutaneChEBI
2-Methyl-4-butanolChEBI
3-Methyl-1-butanolChEBI
3-MethylbutanolChEBI
Alcool isoamyliqueChEBI
I-amyl alcoholChEBI
Iso-amylalkoholChEBI
Isoamyl alcoholChEBI
IsobutylcarbinolChEBI
Isopentan-1-olChEBI
Isopentyl alcoholChEBI
IsopentylalkoholChEBI
Primary isoamyl alcoholChEBI
Isopentyl alcohol, 1-(14)C-labeledMeSH
Isopentyl alcohol, barium saltMeSH
Isopentyl alcohol, lead (2+) saltMeSH
Isopentyl alcohol, magnesium saltMeSH
Isopentyl alcohol, potassium saltMeSH
Isopentyl alcohol, sodium saltMeSH
Isopentyl alcohol, strontium saltMeSH
3-Methyl-butan-(1)-olHMDB
3-Methyl-butanolHMDB
3-Methylbutan-1-olHMDB
3-MethylbutanoIHMDB
Butan-1-ol, 3-methylHMDB
Fermentation amyl alcoholHMDB
Fusel oilHMDB
iso-Amyl alcoholHMDB
Isoamyl alcohol (3-methyl butanol)HMDB
Isoamyl alcohol (natural)HMDB
Isoamyl alkoholHMDB
IsoamylalcoholHMDB
IsoamylolHMDB
Isobutyl carbinolHMDB
Methyl-3-butan-1-olHMDB
IsopentanolChEBI
Chemical FormulaC5H12O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
IUPAC Name3-methylbutan-1-ol
Traditional Nameisoamyl alcohol
CAS Registry Number123-51-3
SMILES
CC(C)CCO
InChI Identifier
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChI KeyPHTQWCKDNZKARW-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
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-117.2 °CNot Available
Boiling Point131.00 to 133.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility26.7 mg/mL at 25 °CNot Available
LogP1.16HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility38 g/LALOGPS
logP1.33ALOGPS
logP1.09ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)17.17ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.68 m³·mol⁻¹ChemAxon
Polarizability11.03 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]+116.90231661259
DarkChem[M-H]-111.15331661259
DeepCCS[M+H]+127.48230932474
DeepCCS[M-H]-124.94530932474
DeepCCS[M-2H]-161.09230932474
DeepCCS[M+Na]+135.98530932474
AllCCS[M+H]+122.332859911
AllCCS[M+H-H2O]+117.932859911
AllCCS[M+NH4]+126.432859911
AllCCS[M+Na]+127.632859911
AllCCS[M-H]-131.432859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-141.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsopentanolCC(C)CCO1166.6Standard polar33892256
IsopentanolCC(C)CCO700.4Standard non polar33892256
IsopentanolCC(C)CCO735.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isopentanol,1TMS,isomer #1CC(C)CCO[Si](C)(C)C851.8Semi standard non polar33892256
Isopentanol,1TBDMS,isomer #1CC(C)CCO[Si](C)(C)C(C)(C)C1060.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopentanol EI-B (Non-derivatized)splash10-0a4l-9000000000-e1eb02399a8e4a0e1d712017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopentanol EI-B (Non-derivatized)splash10-052f-9000000000-8f690089412de62c13452017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopentanol EI-B (Non-derivatized)splash10-052f-9000000000-7c2ce9899425d009c30d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopentanol EI-B (Non-derivatized)splash10-052f-9000000000-bf852ef18965656b4e962017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopentanol EI-B (Non-derivatized)splash10-0a4l-9000000000-e1eb02399a8e4a0e1d712018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopentanol EI-B (Non-derivatized)splash10-052f-9000000000-8f690089412de62c13452018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopentanol EI-B (Non-derivatized)splash10-052f-9000000000-7c2ce9899425d009c30d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopentanol EI-B (Non-derivatized)splash10-052f-9000000000-bf852ef18965656b4e962018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-21a2665671fd17ea55ce2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentanol GC-MS (1 TMS) - 70eV, Positivesplash10-0fdp-9400000000-2a46653460ba2c8da2682017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-370bf1c231476fa542432015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 5V, positive-QTOFsplash10-0006-9000000000-2c1d0ae92e43acc092e62020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 7V, positive-QTOFsplash10-0006-9000000000-8dd3d034bf479e8803ba2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 10V, positive-QTOFsplash10-0006-9000000000-3c9aeb8ba4420ca8a1652020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 15V, positive-QTOFsplash10-0006-9000000000-9e3cac2c0ecb4470e2122020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 17V, positive-QTOFsplash10-0006-9000000000-fe95a0016d6b985d7e2c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 20V, positive-QTOFsplash10-0006-9000000000-46c43a114223f5a591b72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 23V, positive-QTOFsplash10-0006-9000000000-e5423b2ff284e82d6dd12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 4V, positive-QTOFsplash10-0006-9000000000-f6e908787eb43732d6442020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 6V, positive-QTOFsplash10-0006-9000000000-ff2d0161e440ffcb62232020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 8V, positive-QTOFsplash10-0006-9000000000-9deabd7a6d74f80abdda2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 12V, positive-QTOFsplash10-0006-9000000000-fac465f943fed2ef30902020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopentanol QTOF 16V, positive-QTOFsplash10-0006-9000000000-9cbb4df3621ddb73950e2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 10V, Positive-QTOFsplash10-00dr-9000000000-7bbd6dbb0b9915076ca12015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 20V, Positive-QTOFsplash10-00di-9000000000-c74cb455e67c059f399c2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 40V, Positive-QTOFsplash10-0ab9-9000000000-f827e13ae4abb1b14fbb2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 10V, Positive-QTOFsplash10-00dr-9000000000-7bbd6dbb0b9915076ca12015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 20V, Positive-QTOFsplash10-00di-9000000000-c74cb455e67c059f399c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 40V, Positive-QTOFsplash10-0ab9-9000000000-f827e13ae4abb1b14fbb2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 10V, Negative-QTOFsplash10-000i-9000000000-7264596be9d8728866882015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 20V, Negative-QTOFsplash10-0a4r-9000000000-cc98e6ceeea595509f4c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 40V, Negative-QTOFsplash10-0aor-9000000000-c1813a13047771c3400a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 10V, Negative-QTOFsplash10-000i-9000000000-7264596be9d8728866882015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 20V, Negative-QTOFsplash10-0a4r-9000000000-cc98e6ceeea595509f4c2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 40V, Negative-QTOFsplash10-0aor-9000000000-c1813a13047771c3400a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentanol 10V, Positive-QTOFsplash10-00di-9000000000-fdb2b51ca693bf9b93b22021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-270567.0677 nmol/g wet fecesChildren (1-13 years old)Not Specified
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 and Quantified0-185974.681 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 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 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDDB02296
Phenol Explorer Compound IDNot Available
FooDB IDFDB008131
KNApSAcK IDC00050468
Chemspider ID29000
KEGG Compound IDC07328
BioCyc IDCPD-7032
BiGG IDNot Available
Wikipedia LinkIsoamyl alcohol
METLIN IDNot Available
PubChem Compound31260
PDB IDIP3
ChEBI ID15837
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1014671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Boumba VA, Ziavrou KS, Vougiouklakis T: Biochemical pathways generating post-mortem volatile compounds co-detected during forensic ethanol analyses. Forensic Sci Int. 2008 Jan 30;174(2-3):133-51. Epub 2007 Apr 23. [PubMed:17452087 ]
  2. Kostrubsky VE, Strom SC, Wood SG, Wrighton SA, Sinclair PR, Sinclair JF: Ethanol and isopentanol increase CYP3A and CYP2E in primary cultures of human hepatocytes. Arch Biochem Biophys. 1995 Oct 1;322(2):516-20. [PubMed:7574728 ]
  3. Connor MR, Liao JC: Engineering of an Escherichia coli strain for the production of 3-methyl-1-butanol. Appl Environ Microbiol. 2008 Sep;74(18):5769-75. doi: 10.1128/AEM.00468-08. Epub 2008 Aug 1. [PubMed:18676713 ]

Enzymes

Enzyme Details
1. Renin
General function:
Involved in aspartic-type endopeptidase activity
Specific function:
Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney
Gene Name:
REN
Uniprot ID:
P00797
Molecular weight:
45057.1
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]