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Showing metabocard for Pentanal (HMDB0031206)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:37 UTC
Update Date2023-02-21 17:20:02 UTC
HMDB IDHMDB0031206
Secondary Accession Numbers
  • HMDB31206
Metabolite Identification
Common NamePentanal
DescriptionPentanal, also known as N-valeraldehyde or amyl aldehyde, belongs to the class of organic compounds known as alpha-hydro gen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Pentanal is a saturated fatty aldehyde composed from five carbons in a straight chain. Thus, pentanal is considered to be a fatty aldehyde lipid molecule. Pentanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Pentanal is an almond, berry, and bready tasting compound. Pentanal is found, on average, in the highest concentration within a few different foods, such as black walnuts, milk (cow), and carrots and in a lower concentration in corns, tortilla, and safflowers. Pentanal has also been detected, but not quantified, in several different foods, such as crustaceans, garden tomato, herbs and spices, and guava. This could make pentanal a potential biomarker for the consumption of these foods.
Structure
Data?1677000002
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031206 (Pentanal)


  Mrv1652309272007352D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1269    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031206 (Pentanal)

HMDB0031206
     RDKit          3D
Pentanal
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7754    0.3813    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.5306   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.9770    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    0.1318    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.9454   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.7311   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    1.2369    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    0.7355   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.2146    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -1.4360   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -0.0787   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.5077    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -1.6933   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.7935    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -0.2960    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.7785    0.3395 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  2  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
M  END
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3D SDF for HMDB0031206 (Pentanal)


  Mrv1652309272007352D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1269    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031206

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

> <INCHI_KEY>
HGBOYTHUEUWSSQ-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.321567480039405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanal

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.2077112103333332

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.823955584289568

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944302342827888

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.5472

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031206 (Pentanal)

HMDB0031206
     RDKit          3D
Pentanal
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7754    0.3813    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.5306   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.9770    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    0.1318    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.9454   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.7311   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    1.2369    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    0.7355   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.2146    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -1.4360   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -0.0787   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.5077    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -1.6933   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.7935    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -0.2960    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.7785    0.3395 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  2  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
M  END
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PDB for HMDB0031206 (Pentanal)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+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 HMDB0031206 (Pentanal)

COMPND    HMDB0031206
HETATM    1  C1  UNL     1      -1.775   0.381   0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.759  -0.531  -0.645  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.274  -0.977   0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.046   0.132   0.963  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.792   0.945  -0.037  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.778   0.731  -1.224  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.196   1.237   0.437  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.472   0.735  -0.737  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.279  -0.215   0.822  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.360  -1.436  -0.955  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.381  -0.079  -1.561  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.275  -1.508   1.163  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.979  -1.693  -0.101  1.00  0.00           H  
HETATM   14  H8  UNL     1       0.429   0.793   1.616  1.00  0.00           H  
HETATM   15  H9  UNL     1       1.822  -0.296   1.644  1.00  0.00           H  
HETATM   16  H10 UNL     1       2.378   1.779   0.339  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    6   16
END
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SMILES for HMDB0031206 (Pentanal)

CCCCC=O
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INCHI for HMDB0031206 (Pentanal)

InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Amyl aldehydeChEBI
AmylaldehydeChEBI
N-PentanalChEBI
N-ValeraldehydeChEBI
Pentyl aldehydeChEBI
ValeralChEBI
Valeric aldehydeChEBI
Valeryl aldehydeChEBI
ValerylaldehydeChEBI
Valeric acid aldehydeMeSH
1-PentanalHMDB
Butyl formalHMDB
FEMA 3098HMDB
N-C4H9CHOHMDB
N-Valeraldehyde, 8ciHMDB
N-Valeric aldehydeHMDB
Pentan-1-alHMDB
Pentanal (valeraldehyde)HMDB
PNOHMDB
ValeraldehydeHMDB
Valerianic aldehydeHMDB
PentanalHMDB
PentylaldehydeHMDB
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Namepentanal
Traditional Namepentanal
CAS Registry Number110-62-3
SMILES
CCCCC=O
InChI Identifier
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChI KeyHGBOYTHUEUWSSQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Short-chain aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-92 °CNot Available
Boiling Point102.00 to 103.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11.7 mg/mL at 25 °CNot Available
LogP1.423 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.8 g/LALOGPS
logP1.41ALOGPS
logP1.21ChemAxon
logS-0.76ALOGPS
pKa (Strongest Acidic)17.82ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.55 m³·mol⁻¹ChemAxon
Polarizability10.32 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]+117.61831661259
DarkChem[M-H]-111.68931661259
DeepCCS[M+H]+127.63630932474
DeepCCS[M-H]-125.7430932474
DeepCCS[M-2H]-161.10330932474
DeepCCS[M+Na]+135.39430932474
AllCCS[M+H]+122.932859911
AllCCS[M+H-H2O]+118.532859911
AllCCS[M+NH4]+127.132859911
AllCCS[M+Na]+128.332859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-135.232859911
AllCCS[M+HCOO]-140.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentanalCCCCC=O951.8Standard polar33892256
PentanalCCCCC=O668.2Standard non polar33892256
PentanalCCCCC=O699.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pentanal,1TMS,isomer #1CCCC=CO[Si](C)(C)C925.8Semi standard non polar33892256
Pentanal,1TMS,isomer #1CCCC=CO[Si](C)(C)C877.9Standard non polar33892256
Pentanal,1TBDMS,isomer #1CCCC=CO[Si](C)(C)C(C)(C)C1145.5Semi standard non polar33892256
Pentanal,1TBDMS,isomer #1CCCC=CO[Si](C)(C)C(C)(C)C1112.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentanal EI-B (Non-derivatized)splash10-0006-9000000000-6a52391bbc8e88bb10e42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentanal EI-B (Non-derivatized)splash10-0006-9000000000-08edf93fe7097ce9a9af2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentanal EI-B (Non-derivatized)splash10-002f-9000000000-d38a485c600fbb15d4292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentanal EI-B (Non-derivatized)splash10-0006-9000000000-13cea7424f1412bca3ec2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentanal EI-B (Non-derivatized)splash10-0006-9000000000-6a52391bbc8e88bb10e42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentanal EI-B (Non-derivatized)splash10-0006-9000000000-08edf93fe7097ce9a9af2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentanal EI-B (Non-derivatized)splash10-002f-9000000000-d38a485c600fbb15d4292018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentanal EI-B (Non-derivatized)splash10-0006-9000000000-13cea7424f1412bca3ec2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-a5b3b8665a31c25b14752017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-3ca37ee6d82a16a989ba2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 10V, Positive-QTOFsplash10-000i-9000000000-8b7344c7bb26ecc4d5242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 20V, Positive-QTOFsplash10-00kr-9000000000-3f0a7eddb8d60db6029f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 40V, Positive-QTOFsplash10-0006-9000000000-a27f3d794338e00ba0a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 10V, Negative-QTOFsplash10-000i-9000000000-0a8c294dd171ec6d8a822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 20V, Negative-QTOFsplash10-000i-9000000000-2cef0795db8e00121e662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 40V, Negative-QTOFsplash10-0006-9000000000-34e4b5687fc0d7b311fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 10V, Positive-QTOFsplash10-014l-9000000000-aaa4cbd2b2a3d0125f282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 20V, Positive-QTOFsplash10-0006-9000000000-75f96d6511ad270535a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 40V, Positive-QTOFsplash10-0006-9000000000-d6fb3bdd4b3dc8a7b9882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 20V, Negative-QTOFsplash10-000i-9000000000-bb21eb5db1f5a35280ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentanal 40V, Negative-QTOFsplash10-052f-9000000000-72385e0d73363eb7c77d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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)Both
Normal		 details
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 QuantifiedNewborn (0-30 days 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)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's 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. 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. 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 ]
  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 ]
Associated OMIM IDs
DrugBank IDDB01919
Phenol Explorer Compound IDNot Available
FooDB IDFDB003228
KNApSAcK IDC00007400
Chemspider ID7772
KEGG Compound IDNot Available
BioCyc IDCPD-9053
BiGG IDNot Available
Wikipedia LinkPentanal
METLIN IDNot Available
PubChem Compound8063
PDB IDPTL
ChEBI ID84069
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009331
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. cAMP-dependent protein kinase catalytic subunit alpha
General function:
Involved in protein serine/threonine kinase activity
Specific function:
Phosphorylates a large number of substrates in the cytoplasm and the nucleus
Gene Name:
PRKACA
Uniprot ID:
P17612
Molecular weight:
40589.4
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 ]