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Showing metabocard for 1-Pentanol (HMDB0013036)

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enzymes (35) Show 35 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-07-25 00:12:04 UTC
Update Date2023-02-21 17:17:53 UTC
HMDB IDHMDB0013036
Secondary Accession Numbers
  • HMDB13036
Metabolite Identification
Common Name1-Pentanol
Description1-Pentanol, also known as butylcarbinol or 1-pentyl alcohol, 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, 1-pentanol is considered to be a fatty alcohol lipid molecule. 1-Pentanol is an organic compound with the formula C5H12O. 1-Pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. All eight isomers of 1-Pentanol are known:; It is a colourless liquid of density 0.8247 g/cm3 (0 oC), boiling at 131.6 oC, slightly soluble in water, easily soluble in organic solvents. 1-Pentanol exists in all eukaryotes, ranging from yeast to humans. 1-Pentanol is a sweet, balsamic, and fusel tasting compound. 1-Pentanol can be found in a few different foods, such as black walnuts, common thymes, and tea and in a lower concentration in safflowers, highbush blueberries, and kohlrabis. 1-Pentanol has also been detected, but not quantified, in several different foods, such as corns, garden tomato (var.), allspices, cherry tomato, and evergreen blackberries. It possesses a characteristic strong smell and a sharp burning taste. The other amyl alcohols may be obtained synthetically. It is a solid that melts at 48 to 50 °C and boils at 112.3 °C. On passing its vapour through a red-hot tube, it decomposes with production of acetylene, ethylene, propylene, and other compounds. Of these, tertiary 1-Pentanol has been the most difficult to obtain, its synthesis having first been reported in 1891, by L. Tissier (Comptes Rendus, 1891, 112, p. 1065) by the reduction of a mixture of trimethyl acetic acid and trimethylacetyl chloride with sodium amalgam. It is oxidized by chromic acid to isovaleraldehyde, and it forms crystalline addition compounds with calcium chloride and tin(IV) chloride. When pure, it is nontoxic, while the impure product is toxic.
Structure
Data?1676999873
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013036 (1-Pentanol)


  Mrv1652305261923512D          

  6  5  0  0  0  0            999 V2000
    1.7867   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.2056    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
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3D MOL for HMDB0013036 (1-Pentanol)

HMDB0013036
     RDKit          3D
1-Pentanol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.5050   -0.5839    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -0.4768   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.7136    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.8238    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -0.3993    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -0.2674    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.2498    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -0.9067   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    0.4298    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.4262   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -1.3886    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.6967    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.6154   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    1.6734    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    0.9992   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -1.3095   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -0.6020    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    0.6583    0.2524 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
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 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 HMDB0013036 (1-Pentanol)


  Mrv1652305261923512D          

  6  5  0  0  0  0            999 V2000
    1.7867   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.2056    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013036

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

> <INCHI_KEY>
AMQJEAYHLZJPGS-UHFFFAOYSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.1482

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.22710254232554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-1-ol

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.249890611

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394872498873

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922568276899284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.7359

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0013036 (1-Pentanol)

HMDB0013036
     RDKit          3D
1-Pentanol
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.5050   -0.5839    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -0.4768   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    0.7136    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600    0.8238    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -0.3993    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -0.2674    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -1.2498    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -0.9067   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821    0.4298    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -0.4262   -1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -1.3886    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    0.6967    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965    1.6154   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    1.6734    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    0.9992   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -1.3095   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -0.6020    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103    0.6583    0.2524 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
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 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 HMDB0013036 (1-Pentanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0       3.335  -0.384   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.000   0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.668  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.668   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.000  -0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335   0.384   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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 HMDB0013036 (1-Pentanol)

COMPND    HMDB0013036
HETATM    1  C1  UNL     1       2.505  -0.584   0.020  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.046  -0.477  -0.321  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.394   0.714   0.375  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.060   0.824   0.038  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.849  -0.399   0.446  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.196  -0.267   0.120  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.692  -1.250   0.891  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.139  -0.907  -0.819  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.882   0.430   0.335  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.849  -0.426  -1.407  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.549  -1.389   0.102  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.566   0.697   1.459  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.896   1.615  -0.056  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.471   1.673   0.625  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.160   0.999  -1.035  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.484  -1.309  -0.101  1.00  0.00           H  
HETATM   17  H11 UNL     1      -1.790  -0.602   1.525  1.00  0.00           H  
HETATM   18  H12 UNL     1      -3.510   0.658   0.252  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6   18
END
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SMILES for HMDB0013036 (1-Pentanol)

CCCCCO
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INCHI for HMDB0013036 (1-Pentanol)

InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-PentolChEBI
1-Pentyl alcoholChEBI
Alcool amyliqueChEBI
Amyl alcohol, normalChEBI
AmylalkoholChEBI
AmylolChEBI
ButylcarbinolChEBI
N-Amyl alcoholChEBI
N-AmylalkoholChEBI
N-ButylcarbinolChEBI
N-C5H11OHChEBI
N-Pentan-1-olChEBI
N-Pentyl alcoholChEBI
Pentanol-1ChEBI
Pentyl alcoholChEBI
PentylalkoholChEBI
Primary amyl alcoholChEBI
N-PentanolMeSH
N-Pentanol, 1-(13)C-labeled CPDMeSH
N-Pentanol, aluminum saltMeSH
N-Pentanol, barium saltMeSH
N-Pentanol, calcium saltMeSH
N-Pentanol, magnesium saltMeSH
N-Pentanol, potassium saltMeSH
N-Pentanol, sodium saltMeSH
N-Pentanol, titanium (4+) saltMeSH
Amyl alcoholHMDB
Amyl alcohol (natural)HMDB
Amyl alcohol normalHMDB
Butyl carbinolHMDB
C5 AlcoholHMDB
N-Pentyl-alcoholHMDB
Pentan-1-olHMDB
PentanolHMDB
PentanolsHMDB
PentasolHMDB
Pentyl-alcoholHMDB
Petan-1-olHMDB
Primary-N-amyl alcoholHMDB
1-PentanolChEBI
Chemical FormulaC5H12O
Average Molecular Weight88.1482
Monoisotopic Molecular Weight88.088815006
IUPAC Namepentan-1-ol
Traditional Nameamyl alcohol
CAS Registry Number71-41-0
SMILES
CCCCCO
InChI Identifier
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
InChI KeyAMQJEAYHLZJPGS-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
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-78.9 °CNot Available
Boiling Point136.00 to 138.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility22 mg/mL at 25 °CNot Available
LogP1.51SANGSTER (1994)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility37.2 g/LALOGPS
logP1.47ALOGPS
logP1.25ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.74 m³·mol⁻¹ChemAxon
Polarizability11.23 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]+117.7231661259
DarkChem[M-H]-113.42331661259
DeepCCS[M+H]+126.41430932474
DeepCCS[M-H]-124.51830932474
DeepCCS[M-2H]-160.17230932474
DeepCCS[M+Na]+134.6930932474
AllCCS[M+H]+123.032859911
AllCCS[M+H-H2O]+118.632859911
AllCCS[M+NH4]+127.132859911
AllCCS[M+Na]+128.332859911
AllCCS[M-H]-130.932859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-140.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-PentanolCCCCCO1210.5Standard polar33892256
1-PentanolCCCCCO750.5Standard non polar33892256
1-PentanolCCCCCO764.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Pentanol,1TMS,isomer #1CCCCCO[Si](C)(C)C891.3Semi standard non polar33892256
1-Pentanol,1TBDMS,isomer #1CCCCCO[Si](C)(C)C(C)(C)C1099.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)splash10-052f-9000000000-5244661275aa6b95b9a02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)splash10-052f-9000000000-a8f61d2d09e6d85a0da62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)splash10-052f-9000000000-26fa66c5f2883093c25e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)splash10-0006-9000000000-86ba80dfb4a247abdead2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)splash10-052f-9000000000-5244661275aa6b95b9a02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)splash10-052f-9000000000-a8f61d2d09e6d85a0da62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)splash10-052f-9000000000-26fa66c5f2883093c25e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Pentanol EI-B (Non-derivatized)splash10-0006-9000000000-86ba80dfb4a247abdead2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pentanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-e8d9380a14b5b0b3b4a92016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pentanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-4c1b7248f90571b974e42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Pentanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-c25069a0af8dacf4d39d2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 10V, Positive-QTOFsplash10-00dr-9000000000-d22868bc6f5389bbac242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 20V, Positive-QTOFsplash10-00di-9000000000-89f22f7ad4cabb8583c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 40V, Positive-QTOFsplash10-0596-9000000000-9e10eda056754554eb682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 10V, Negative-QTOFsplash10-000i-9000000000-8843f2a5c4b4e08e336b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 20V, Negative-QTOFsplash10-000i-9000000000-96da06aaf672d71e1afa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 40V, Negative-QTOFsplash10-05mo-9000000000-cd983bb43429b412ca512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 10V, Positive-QTOFsplash10-006x-9000000000-d8f4a9d417c875b7804b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 20V, Positive-QTOFsplash10-0006-9000000000-c082770349cef99b1c3a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 40V, Positive-QTOFsplash10-0006-9000000000-41140faafe096971edc42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 10V, Negative-QTOFsplash10-000i-9000000000-dd8f1f11d4928285c04e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 20V, Negative-QTOFsplash10-000i-9000000000-67b78684fcf018bcef702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Pentanol 40V, Negative-QTOFsplash10-052f-9000000000-239572d6401270d7a1342021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
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)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified 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 ]
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 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008230
KNApSAcK IDC00035784
Chemspider ID6040
KEGG Compound IDC16834
BioCyc IDPENTANOL
BiGG IDNot Available
Wikipedia Link1-Pentanol
METLIN IDNot Available
PubChem Compound6276
PDB IDPE9
ChEBI ID44884
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Only showing the first 10 proteins. There are 35 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 35 proteins in total.

Show all enzymes and transporters