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Showing metabocard for Hexanal (HMDB0005994)

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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 19:50:25 UTC
Update Date2023-02-21 17:17:11 UTC
HMDB IDHMDB0005994
Secondary Accession Numbers
  • HMDB05994
Metabolite Identification
Common NameHexanal
DescriptionHexanal is an alkyl aldehyde found in human biofluids. Human milk samples collected from women contains hexanal. Among mediators of oxidative stress, highly reactive secondary aldehydic lipid peroxidation products can initiate the processes of spontaneous mutagenesis and carcinogenesis and can also act as a growth-regulating factors and signaling molecules. In specimens obtained from adult patients with brain astrocytomas, lower levels of n-hexanal are associated with poorer patient prognosis. Hexanal has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID:22626821 ). Hexanal is a volatile compound that has been associated with the development of undesirable flavours. The content of hexanal, which is a major breakdown product of linoleic acid (LA, n - 6 PUFA) oxidation, has been used to follow the course of lipid oxidation and off-flavour development in foods, and have been proposed as one potential marker of milk quality. A "cardboard-like" off-flavour is frequently associated with dehydrated milk products. This effect is highly correlated with the headspace concentration of hexanal. (Food Chemistry. Volume 107, Issue 1, 1 March 2008, Pages 558-569, PMID:17934948 , 17487452 ).
Structure
Data?1676999831
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0005994 (Hexanal)


  Mrv1652309272007462D          

  7  6  0  0  0  0            999 V2000
   -0.5845   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0005994 (Hexanal)

HMDB0005994
     RDKit          3D
Hexanal
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.5362    0.0479    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    0.4468    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.6200    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.6137   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.3653   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.0565   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.0152    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    0.2167    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749    0.6485   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0308   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.4147    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.3272    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    1.5192   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    0.8384    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.0862   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.4358    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -1.2896   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    0.4284   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -0.5391   -0.3005 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
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  END
Download

3D SDF for HMDB0005994 (Hexanal)


  Mrv1652309272007462D          

  7  6  0  0  0  0            999 V2000
   -0.5845   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005994

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3

> <INCHI_KEY>
JARKCYVAAOWBJS-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.32467328566576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanal

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.6522798753333334

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.788839028560098

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305972130752

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.148199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0005994 (Hexanal)

HMDB0005994
     RDKit          3D
Hexanal
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.5362    0.0479    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    0.4468    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.6200    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.6137   -0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460   -0.3653   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.0565   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.0152    0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    0.2167    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749    0.6485   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302   -1.0308   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    1.4147    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.3272    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    1.5192   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    0.8384    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.0862   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -1.4358    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -1.2896   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    0.4284   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -0.5391   -0.3005 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
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  END
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PDB for HMDB0005994 (Hexanal)

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      -1.091  -1.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.241  -0.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.431  -0.970   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.573  -1.743   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.763  -1.743   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.095  -0.970   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.095   0.567   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0005994 (Hexanal)

COMPND    HMDB0005994
HETATM    1  C1  UNL     1      -2.536   0.048   0.184  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.398   0.447   1.077  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.098   0.620   0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.355  -0.614  -0.359  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.646  -0.365  -1.099  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.774   0.056  -0.265  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.806   1.015   0.489  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.480   0.217   0.750  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.575   0.648  -0.750  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.530  -1.031  -0.095  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.636   1.415   1.553  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.243  -0.327   1.848  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.076   1.519  -0.318  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.650   0.838   1.155  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.403  -1.086  -1.015  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.593  -1.436   0.389  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.951  -1.290  -1.674  1.00  0.00           H  
HETATM   18  H11 UNL     1       1.495   0.428  -1.902  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.705  -0.539  -0.301  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    7   19
END
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SMILES for HMDB0005994 (Hexanal)

CCCCCC=O
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INCHI for HMDB0005994 (Hexanal)

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-HexanalChEBI
Aldehyde C-6ChEBI
C6 AldehydeChEBI
CaproaldehydeChEBI
Caproic aldehydeChEBI
HexaldehydeChEBI
Hexan-1-alChEBI
HexanaldehydeChEBI
Hexoic aldehydeChEBI
HexylaldehydeChEBI
N-C5H11CHOChEBI
N-CaproaldehydeChEBI
N-Caproic aldehydeChEBI
N-HexanalChEBI
N-HexylaldehydeChEBI
CapronaldehydeHMDB
HexanalMeSH
n-CapronaldehydeHMDB
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Namehexanal
Traditional Namehexanal
CAS Registry Number66-25-1
SMILES
CCCCCC=O
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChI KeyJARKCYVAAOWBJS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-56 °CNot Available
Boiling Point130.00 to 131.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.64 mg/mL at 30 °CNot Available
LogP1.78HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.49 g/LALOGPS
logP2.37ALOGPS
logP1.65ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.15 m³·mol⁻¹ChemAxon
Polarizability12.32 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]+121.5831661259
DarkChem[M-H]-117.2531661259
DeepCCS[M+H]+131.08130932474
DeepCCS[M-H]-129.13930932474
DeepCCS[M-2H]-164.52130932474
DeepCCS[M+Na]+139.10930932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.432859911
AllCCS[M+NH4]+129.832859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-138.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HexanalCCCCCC=O1073.8Standard polar33892256
HexanalCCCCCC=O774.2Standard non polar33892256
HexanalCCCCCC=O806.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hexanal,1TMS,isomer #1CCCCC=CO[Si](C)(C)C1025.9Semi standard non polar33892256
Hexanal,1TMS,isomer #1CCCCC=CO[Si](C)(C)C974.6Standard non polar33892256
Hexanal,1TMS,isomer #1CCCCC=CO[Si](C)(C)C1082.5Standard polar33892256
Hexanal,1TBDMS,isomer #1CCCCC=CO[Si](C)(C)C(C)(C)C1245.3Semi standard non polar33892256
Hexanal,1TBDMS,isomer #1CCCCC=CO[Si](C)(C)C(C)(C)C1206.5Standard non polar33892256
Hexanal,1TBDMS,isomer #1CCCCC=CO[Si](C)(C)C(C)(C)C1267.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexanal EI-B (Non-derivatized)splash10-0006-9000000000-65f52440a5d20229be6c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexanal EI-B (Non-derivatized)splash10-052f-9000000000-89f4d5edf8639a778ef42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexanal EI-B (Non-derivatized)splash10-052f-9000000000-98fd24ab2b6d3d9cf3cf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexanal EI-B (Non-derivatized)splash10-0006-9000000000-65f52440a5d20229be6c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexanal EI-B (Non-derivatized)splash10-052f-9000000000-89f4d5edf8639a778ef42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexanal EI-B (Non-derivatized)splash10-052f-9000000000-98fd24ab2b6d3d9cf3cf2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9000000000-f6f6f2d2922256923f622016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-72ae5d9e7cc61abeff7f2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Hexanal Quattro_QQQ 10V, N/A-QTOF (Annotated)splash10-0089-9200000000-a864c6ae8f499374570f2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hexanal Quattro_QQQ 25V, N/A-QTOF (Annotated)splash10-00lr-9000000000-c35aa664e0abaa7ff7542012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hexanal Quattro_QQQ 40V, N/A-QTOF (Annotated)splash10-00lr-9100000000-32a2d24a74c86ead890b2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hexanal EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-0006-9000000000-65f52440a5d20229be6c2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hexanal EI-B (HITACHI M-80B) , Positive-QTOFsplash10-052f-9000000000-13ae9f72ffb8573eac282012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Hexanal EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-052f-9000000000-e06f68e7ce93f5ced9382012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 10V, Positive-QTOFsplash10-0udi-4900000000-3680e8fedab54e7572cb2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 20V, Positive-QTOFsplash10-0ue9-9400000000-d3150dfd70fdee4bfc782015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 40V, Positive-QTOFsplash10-052f-9000000000-c161db43b692fc5585332015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 10V, Negative-QTOFsplash10-0002-9000000000-16f962506c93163431662015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 20V, Negative-QTOFsplash10-0002-9000000000-1fd34894f517ecf1f19a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 40V, Negative-QTOFsplash10-0006-9000000000-054aa18a9a05fa35cf012015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 10V, Negative-QTOFsplash10-0002-9000000000-658fe53778817eb823012021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 20V, Negative-QTOFsplash10-001i-9000000000-b0e3f2f55178b8aacda12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 40V, Negative-QTOFsplash10-0006-9000000000-c5c7ace495de00bff0082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 10V, Positive-QTOFsplash10-0a5c-9000000000-d214e2877cddafdcb7572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 20V, Positive-QTOFsplash10-052f-9000000000-f2f5a7e46a17ef9b2c6b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexanal 40V, Positive-QTOFsplash10-0a4l-9000000000-7d79b3949754c58026242021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.22 +/- 0.11 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0 - 0.1 uMAdult (>18 years old)BothNormal 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 QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 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
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.52 +/- 0.33 uMAdult (>18 years old)Bothuremia details
Cerebrospinal Fluid (CSF)Detected and Quantified24.5 uMAdult (>18 years old)BothEncephalopathy 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
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 QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease References
Uremia
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
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 ]
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 ]
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 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 ]
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008068
KNApSAcK IDC00000357
Chemspider ID5949
KEGG Compound IDC02373
BioCyc IDHEXANAL
BiGG IDNot Available
Wikipedia LinkHexanal
METLIN IDNot Available
PubChem Compound6184
PDB IDNot Available
ChEBI ID88528
Food Biomarker OntologyNot Available
VMH IDHXAL
MarkerDB IDMDB00000478
Good Scents IDrw1011071
References
Synthesis ReferenceHershberg, E. B. Aldehyde synthesis. Helvetica Chimica Acta (1934), 17 351-8. CODEN: HCACAV ISSN:0018-019X. CAN 28:28437 AN 1934:28437
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Aronson DB, Bosch S, Gray DA, Howard PH, Guiney PD: A comparative human health risk assessment of p-dichlorobenzene-based toilet rimblock products versus fragrance/surfactant-based alternatives. J Toxicol Environ Health B Crit Rev. 2007 Oct;10(7):467-526. [PubMed:17934948 ]
  2. Zajdel A, Wilczok A, Slowinski J, Orchel J, Mazurek U: Aldehydic lipid peroxidation products in human brain astrocytomas. J Neurooncol. 2007 Sep;84(2):167-73. Epub 2007 May 9. [PubMed:17487452 ]
  3. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]

Enzymes

Enzyme Details
1. Cholesterol side-chain cleavage enzyme, mitochondrial
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the side-chain cleavage reaction of cholesterol to pregnenolone.
Gene Name:
CYP11A1
Uniprot ID:
P05108
Molecular weight:
60101.87