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Showing metabocard for Propyl alcohol (HMDB0000820)

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enzymes (34) Show 34 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:12 UTC
HMDB IDHMDB0000820
Secondary Accession Numbers
  • HMDB00820
Metabolite Identification
Common NamePropyl alcohol
DescriptionPropyl alcohol, also known as 1-propanol, n-propanol, or simply propanol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds in which a hydroxy group is bonded to a primary carbon, with the general structure RCOH (R=alkyl, aryl). Propyl alcohol is a colourless, volatile liquid that is fully miscible with water. It has a sweet odour and an alcoholic, fermented, fusel taste. Propyl alcohol exists in all living species, ranging from bacteria to plants to humans. Propanol can be produced through fermentation of sugars by bacteria and yeast and small amounts are produced by gut microflora. Propanol has been identified as a fecal biomarker of Clostridium difficile infection (PMID: 30986230 ). When ingested, 1-propanol is metabolized by alcohol dehydrogenase to propionic acid leading to metabolic acidosis and an elevated anion gap (PMID: 18375643 ). It can be found in small amounts in alcoholic beverages such as wine. Industrially, the major use of 1-propanol is as a solvent as well as an intermediate in forming other industrially important compounds. It is used as a carrier and extraction solvent for natural products, such as flavourings, vegetable oils, resins, waxes, and gums, and as a solvent for synthetic polymers, such as polyvinyl butyral, cellulose esters, lacquers, and PVC adhesives. Other solvent applications include the use of 1-propanol in the polymerization and spinning of acrylonitrile, in flexographic printing inks, and in the dyeing of wool. 1-Propanol is used for both its solvent and antiseptic properties in drugs and cosmetics, such as lotions, soaps, and nail polishes (IPCS INCHEM, EHC 102). Both 1-propanol and 2-propanol are often used in hand disinfectants as they have excellent bactericidal activity. 1-Propanol is used less in industry than 2-propanol as it is more expensive and it is a toxicant that has a similar taste to ethanol, so 2-propanol is used as its unpleasant smell discourages abuse.
Structure
Data?1676999712
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000820 (Propyl alcohol)


  Mrv1652303202018592D          

  4  3  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
    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
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3D MOL for HMDB0000820 (Propyl alcohol)

HMDB0000820
     RDKit          3D
Propyl alcohol
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.9495    0.8106   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.5404    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -0.5307    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -0.3369   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    1.1298   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.5123    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    0.7757   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -1.2979   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.7348    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.4883    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.3128    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.3879   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0000820 (Propyl alcohol)


  Mrv1652303202018592D          

  4  3  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
    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000820

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

> <INCHI_KEY>
BDERNNFJNOPAEC-UHFFFAOYSA-N

> <FORMULA>
C3H8O

> <MOLECULAR_WEIGHT>
60.095

> <EXACT_MASS>
60.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.234838991701065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-1-ol

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.3607532809999999

> <ALOGPS_LOGS>
0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.846621484175344

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9910877628217039

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.5339

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0000820 (Propyl alcohol)

HMDB0000820
     RDKit          3D
Propyl alcohol
 12 11  0  0  0  0  0  0  0  0999 V2000
   -0.9495    0.8106   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.5404    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -0.5307    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -0.3369   -0.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    1.1298   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610    1.5123    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    0.7757   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -1.2979   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -0.7348    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.4883    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.3128    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    0.3879   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0000820 (Propyl alcohol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0000820 (Propyl alcohol)

COMPND    HMDB0000820
HETATM    1  C1  UNL     1      -0.949   0.811  -0.389  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.635  -0.540   0.224  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.871  -0.531   0.505  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.475  -0.337  -0.756  1.00  0.00           O  
HETATM    5  H1  UNL     1      -0.077   1.130  -0.977  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.161   1.512   0.456  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.840   0.776  -1.045  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.892  -1.298  -0.525  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.206  -0.735   1.143  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.146  -1.488   0.958  1.00  0.00           H  
HETATM   11  H7  UNL     1       1.145   0.313   1.162  1.00  0.00           H  
HETATM   12  H8  UNL     1       2.124   0.388  -0.756  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    8    9
CONECT    3    4   10   11
CONECT    4   12
END
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SMILES for HMDB0000820 (Propyl alcohol)

CCCO
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INCHI for HMDB0000820 (Propyl alcohol)

InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HydroxypropaneChEBI
1-PropanolChEBI
Ethyl carbinolChEBI
EthylcarbinolChEBI
N-Propan-1-olChEBI
N-PropanolChEBI
N-Propyl alcoholChEBI
N-PropylalkoholChEBI
OptalChEBI
Osmosol extraChEBI
Propane-1-olChEBI
PropanolChEBI
Propanol-1ChEBI
UN 1274ChEBI
Propan-1-olKegg
1-Propyl alcoholHMDB
HydroxypropaneHMDB
PropanoleHMDB
PropanolenHMDB
Propylan-propyl alcoholHMDB
Propylic alcoholHMDB
1 PropanolHMDB
Alcohol, propylHMDB
N PropanolHMDB
Propyl alcoholChEBI
Chemical FormulaC3H8O
Average Molecular Weight60.095
Monoisotopic Molecular Weight60.057514878
IUPAC Namepropan-1-ol
Traditional Namepropanol
CAS Registry Number71-23-8
SMILES
CCCO
InChI Identifier
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChI KeyBDERNNFJNOPAEC-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 locationSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-126.1 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP0.25HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility391 g/LALOGPS
logP0.21ALOGPS
logP0.36ChemAxon
logS0.81ALOGPS
pKa (Strongest Acidic)16.85ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.53 m³·mol⁻¹ChemAxon
Polarizability7.23 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]+109.46431661259
DarkChem[M-H]-104.55431661259
AllCCS[M+H]+119.22832859911
AllCCS[M-H]-145.01332859911
DeepCCS[M+H]+120.2330932474
DeepCCS[M-H]-118.33530932474
DeepCCS[M-2H]-153.94330932474
DeepCCS[M+Na]+128.34930932474
AllCCS[M+H]+119.232859911
AllCCS[M+H-H2O]+114.632859911
AllCCS[M+NH4]+123.532859911
AllCCS[M+Na]+124.832859911
AllCCS[M-H]-145.032859911
AllCCS[M+Na-2H]-151.832859911
AllCCS[M+HCOO]-159.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl alcoholCCCO916.6Standard polar33892256
Propyl alcoholCCCO512.7Standard non polar33892256
Propyl alcoholCCCO544.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Propyl alcohol,1TMS,isomer #1CCCO[Si](C)(C)C701.3Semi standard non polar33892256
Propyl alcohol,1TBDMS,isomer #1CCCO[Si](C)(C)C(C)(C)C906.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl alcohol EI-B (Non-derivatized)splash10-001i-9000000000-b16d56b3c4fc95e00c562017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl alcohol EI-B (Non-derivatized)splash10-001i-9000000000-425940a0b79c32c50c902017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl alcohol EI-B (Non-derivatized)splash10-001i-9000000000-6013791cdd19a27be85c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl alcohol EI-B (Non-derivatized)splash10-001i-9000000000-b16d56b3c4fc95e00c562018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl alcohol EI-B (Non-derivatized)splash10-001i-9000000000-425940a0b79c32c50c902018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl alcohol EI-B (Non-derivatized)splash10-001i-9000000000-6013791cdd19a27be85c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01u3-9000000000-a356816d910101b714f82016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl alcohol GC-MS (1 TMS) - 70eV, Positivesplash10-0100-9300000000-b1bb388b3a8da1a929132017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl alcohol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-9000000000-cdf3b05a292d7d658a6f2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Propyl alcohol Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-03di-9000000000-8e60a750ac016bf5f9f72012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propyl alcohol Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-03dl-9000000000-17658e49fed270452ed42012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propyl alcohol Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-03dl-9000000000-10c2ef6f2c375973e1a92012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propyl alcohol EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-001i-9000000000-b16d56b3c4fc95e00c562012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propyl alcohol EI-B (HITACHI M-80B) , Positive-QTOFsplash10-001i-9000000000-16b5a3548bcbe12e38bb2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Propyl alcohol EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-001i-9000000000-6013791cdd19a27be85c2012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 10V, Positive-QTOFsplash10-01ox-9000000000-06ef5e8e7805851d07372015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 20V, Positive-QTOFsplash10-0006-9000000000-03159cae015c86b655e02015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 40V, Positive-QTOFsplash10-0006-9000000000-db45d3e7d2ae1653f76e2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 10V, Negative-QTOFsplash10-0a4i-9000000000-9517aa42fced76eff1d22015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 20V, Negative-QTOFsplash10-0a4i-9000000000-f78c10cac4b60ad419882015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 40V, Negative-QTOFsplash10-0006-9000000000-fb6c8a2550ff427023d82015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 10V, Negative-QTOFsplash10-0a4i-9000000000-28b1a4f33a69b25b3b122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 20V, Negative-QTOFsplash10-0a4i-9000000000-f9165cc110614db9d9332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 40V, Negative-QTOFsplash10-052f-9000000000-979f46be2c381869e59a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 10V, Positive-QTOFsplash10-0006-9000000000-5381c9dfee7dd1735ffd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 20V, Positive-QTOFsplash10-0006-9000000000-5381c9dfee7dd1735ffd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl alcohol 40V, Positive-QTOFsplash10-0006-9000000000-2e1a81e7a0d31ddc562c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 500 MHz, H2O, experimental)2012-12-05Wishart 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
  • Blood
  • Feces
  • Saliva
Tissue Locations
  • Fibroblasts
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.33 (0.00-0.80) uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified532.49 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified2756.746 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified1730.593 nmol/g wet fecesAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified26790.914-984108.495 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal 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)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Clostridium difficile infection 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected and Quantified0-2792633.885 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Crohn's disease		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Ulcerative colitis		 details
FecesDetected and Quantified0.00468 (0.000632-0.0149) nmol/g wet fecesNot SpecifiedNot Specified
Crohns disease		 details
FecesDetected and Quantified0.000549 (0.000067-0.00103) nmol/g wet fecesNot SpecifiedNot Specified
Irritable bowel syndrome		 details
FecesDetected and Quantified0.00106 (0.000116-0.0110) nmol/g wet fecesNot SpecifiedNot Specified
Ulcerative colitis		 details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothCeliac 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 ]
  2. Walton C, Fowler DP, Turner C, Jia W, Whitehead RN, Griffiths L, Dawson C, Waring RH, Ramsden DB, Cole JA, Cauchi M, Bessant C, Hunter JO: Analysis of volatile organic compounds of bacterial origin in chronic gastrointestinal diseases. Inflamm Bowel Dis. 2013 Sep;19(10):2069-78. doi: 10.1097/MIB.0b013e31829a91f6. [PubMed:23867873 ]
  3. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
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. Walton C, Fowler DP, Turner C, Jia W, Whitehead RN, Griffiths L, Dawson C, Waring RH, Ramsden DB, Cole JA, Cauchi M, Bessant C, Hunter JO: Analysis of volatile organic compounds of bacterial origin in chronic gastrointestinal diseases. Inflamm Bowel Dis. 2013 Sep;19(10):2069-78. doi: 10.1097/MIB.0b013e31829a91f6. [PubMed:23867873 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Irritable bowel syndrome
  1. Walton C, Fowler DP, Turner C, Jia W, Whitehead RN, Griffiths L, Dawson C, Waring RH, Ramsden DB, Cole JA, Cauchi M, Bessant C, Hunter JO: Analysis of volatile organic compounds of bacterial origin in chronic gastrointestinal diseases. Inflamm Bowel Dis. 2013 Sep;19(10):2069-78. doi: 10.1097/MIB.0b013e31829a91f6. [PubMed:23867873 ]
Clostridium difficile infection
  1. Patel M, Fowler D, Sizer J, Walton C: Faecal volatile biomarkers of Clostridium difficile infection. PLoS One. 2019 Apr 15;14(4):e0215256. doi: 10.1371/journal.pone.0215256. eCollection 2019. [PubMed:30986230 ]
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
  2. 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 IDDB03175
Phenol Explorer Compound IDNot Available
FooDB IDFDB031044
KNApSAcK IDNot Available
Chemspider ID1004
KEGG Compound IDC05979
BioCyc IDPROPANOL
BiGG IDNot Available
Wikipedia LinkPropan-1-ol
METLIN ID5783
PubChem Compound1031
PDB IDNot Available
ChEBI ID28831
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000261
Good Scents IDNot Available
References
Synthesis ReferenceIto, Kenji; Katao, Masaaki. Process for manufacturing propylene oxide and propyl alcohol. Jpn. Kokai Tokkyo Koho (2003), 4 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sich B, Kirch U, Tepel M, Zidek W, Schoner W: Pulse pressure correlates in humans with a proscillaridin A immunoreactive compound. Hypertension. 1996 May;27(5):1073-8. [PubMed:8621199 ]
  2. Glaros EN, Kim WS, Quinn CM, Wong J, Gelissen I, Jessup W, Garner B: Glycosphingolipid accumulation inhibits cholesterol efflux via the ABCA1/apolipoprotein A-I pathway: 1-phenyl-2-decanoylamino-3-morpholino-1-propanol is a novel cholesterol efflux accelerator. J Biol Chem. 2005 Jul 1;280(26):24515-23. Epub 2005 May 11. [PubMed:15890646 ]
  3. Lozier J, Takahashi N, Putnam FW: Purification of cyanogen bromide fragments from beta-2-glycoprotein I by high-performance liquid chromatography. J Chromatogr. 1983 Aug 26;266:545-54. [PubMed:6630361 ]
  4. Liebich HM, Al-Babbili O, Zlatkis A, Kim K: Gas-chromatographic and mass-spectrometric detection of low-molecular-weight aliphatic alcohols in urine of normal individuals and patients with diabetes mellitus. Clin Chem. 1975 Aug;21(9):1294-6. [PubMed:1149234 ]
  5. Flick JA, Schnaar RL, Perman JA: Thin-layer chromatographic determination of urinary excretion of lactulose, simplified and applied to cystic fibrosis patients. Clin Chem. 1987 Jul;33(7):1211-2. [PubMed:3594850 ]
  6. Moriya F, Hashimoto Y: Endogenous ethanol production in trauma victims associated with medical treatment. Nihon Hoigaku Zasshi. 1996 Aug;50(4):263-7. [PubMed:8810749 ]
  7. Kuba J, Knoll P, Husak V, Charamza O, Wiedermann M, Krc I: [On the use of Hg-197 labeled bromomercury hydroxypropane in splenic scintigraphy]. Z Gesamte Inn Med. 1965 Jul 15;20(14):431-6. [PubMed:5891990 ]
  8. Schwartz KD, Knoll P, Hamann D, Loechel M, Potschwadek B: [Scintigraphy of the spleen with bromomercuric hydroxypropane (197Hg-BMHP)]. Fortschr Geb Rontgenstr Nuklearmed. 1965 Sep;103(3):367-76. [PubMed:5893996 ]
  9. Li R, Manela J, Kong Y, Ladisch S: Cellular gangliosides promote growth factor-induced proliferation of fibroblasts. J Biol Chem. 2000 Nov 3;275(44):34213-23. [PubMed:10859325 ]
  10. Paravidino GF, Pagliaini R: [Splenic scintigraphy using erythrocytes devitalized by mercury hydroxypropane and labelled with Hg 197 or Cr 51]. Arch Maragliano Patol Clin. 1969 Nov-Dec;25(6):459-66. [PubMed:5409093 ]
  11. Rej R: Effect of incubation with Mg2+ on the measurement of alkaline phosphatase activity. Clin Chem. 1977 Oct;23(10):1903-11. [PubMed:902417 ]
  12. van Ketel WG: Allergy to benzylamine and benzyl-1-amino-3 chloro-2 hydroxypropane. Contact Dermatitis. 1984 Sep;11(3):186. [PubMed:6238790 ]
  13. Dodde WI, Maring JG, Hendriks G, Wachters FM, Groen HJ, de Vries EG, Uges DR: Determination of epirubicin and its metabolite epirubicinol in saliva and plasma by HPLC. Ther Drug Monit. 2003 Aug;25(4):433-40. [PubMed:12883225 ]
  14. Durley RC, Grapperhaus ML, Hickory BS, Massa MA, Wang JL, Spangler DP, Mischke DA, Parnas BL, Fobian YM, Rath NP, Honda DD, Zeng M, Connolly DT, Heuvelman DM, Witherbee BJ, Melton MA, Glenn KC, Krul ES, Smith ME, Sikorski JA: Chiral N,N-disubstituted trifluoro-3-amino-2-propanols are potent inhibitors of cholesteryl ester transfer protein. J Med Chem. 2002 Aug 29;45(18):3891-904. [PubMed:12190312 ]
  15. Memon N, Bhanger MI, Khuhawer MY: Determination of preservatives in cosmetics and food samples by micellar liquid chromatography. J Sep Sci. 2005 May;28(7):635-8. [PubMed:15912732 ]
  16. Walther T, Francois JM: Microbial production of propanol. Biotechnol Adv. 2016 Sep-Oct;34(5):984-996. doi: 10.1016/j.biotechadv.2016.05.011. Epub 2016 Jun 1. [PubMed:27262999 ]
  17. Patel M, Fowler D, Sizer J, Walton C: Faecal volatile biomarkers of Clostridium difficile infection. PLoS One. 2019 Apr 15;14(4):e0215256. doi: 10.1371/journal.pone.0215256. eCollection 2019. [PubMed:30986230 ]
  18. Vujasinovic M, Kocar M, Kramer K, Bunc M, Brvar M: Poisoning with 1-propanol and 2-propanol. Hum Exp Toxicol. 2007 Dec;26(12):975-8. doi: 10.1177/0960327107087794. [PubMed:18375643 ]

Only showing the first 10 proteins. There are 34 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
Reactions
Propyl alcohol → Propyl sulfatedetails

Only showing the first 10 proteins. There are 34 proteins in total.

Show all enzymes and transporters