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Showing metabocard for 2-Oxohexane (HMDB0005842)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2007-04-12 15:37:12 UTC
Update Date2021-10-13 04:47:38 UTC
HMDB IDHMDB0005842
Secondary Accession Numbers
  • HMDB05842
Metabolite Identification
Common Name2-Oxohexane
Description2-Oxohexane, also known as hexan-2-one or MNBK, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-oxohexane is considered to be an oxygenated hydrocarbon lipid molecule. 2-Oxohexane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Oxohexane is an gasoline tasting compound. 2-Oxohexane is found, on average, in the highest concentration within a few different foods, such as hyssops, milk (cow), and corns. 2-Oxohexane has also been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, red bell peppers, nuts, and peppers. This could make 2-oxohexane a potential biomarker for the consumption of these foods. 2-Oxohexane is a potentially toxic compound. 2-Oxohexane, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, crohn's disease, and nonalcoholic fatty liver disease; 2-oxohexane has also been linked to the inborn metabolic disorder celiac disease. 2-Oxohexane is absorbed via ingestion, inhalation, and dermal routes, then distributed widely throughout the body, with the highest levels in the liver and blood. The main neurological disorders associated with chronic volatile substance are peripheral neuropathy, cerebellar disease, chronic encephalopathy and dementia. This may include pathologies such as peripheral neuropathy and developmental defects. Apart from peripheral neuropathy, the clinical features are non-specific, evidence for solvent-related toxicity is in most cases circumstantial and there is no clear dose/response relationship. 2-Oxohexane is occasionally found as a volatile component of normal human biofluids. In addition, 2,5-hexanedione can covalently cross-link neurofilaments, causing large axonal swellings. 2-Oxohexane and 2,5-hexanedione may also inhibit sulfhydryl-dependent enzymes such as fructose-6-phosphate kinase and glyceraldehyde-3-phosphate dehydrogenase, as well as certain creatine kinases and adenylate kinases, impairing energy metabolism and subsequently resulting in axon deterioration.
Structure
Data?1586379000
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0005842 (2-Oxohexane)


  Mrv1652304082022482D          

  7  6  0  0  0  0            999 V2000
   -1.0721    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0005842 (2-Oxohexane)

HMDB0005842
     RDKit          3D
2-Oxohexane
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.0534    0.0625   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.2399    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.2051   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.1504    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.2385   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.0475    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.7726   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    0.4992   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -0.8566   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.8017    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.3181    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    0.2884    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.3860   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    1.2777   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -1.2294    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.4099    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    0.8887    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -0.8972    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.3191   -0.8277 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
  5  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
  6 17  1  0
  6 18  1  0
  6 19  1  0
M  END
Download

3D SDF for HMDB0005842 (2-Oxohexane)


  Mrv1652304082022482D          

  7  6  0  0  0  0            999 V2000
   -1.0721    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005842

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3

> <INCHI_KEY>
QQZOPKMRPOGIEB-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.260542829270914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-2-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.6959529853333333

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.643570107729342

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270862577082193

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.023699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0005842 (2-Oxohexane)

HMDB0005842
     RDKit          3D
2-Oxohexane
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.0534    0.0625   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.2399    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.2051   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.1504    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.2385   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.0475    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.7726   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    0.4992   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -0.8566   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.8017    0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.3181    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    0.2884    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -0.3860   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    1.2777   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -1.2294    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.4099    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    0.8887    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2675   -0.8972    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.3191   -0.8277 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
  5  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
  6 17  1  0
  6 18  1  0
  6 19  1  0
M  END
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PDB for HMDB0005842 (2-Oxohexane)

HEADER    PROTEIN                                 08-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-APR-20         0                                  
HETATM    1  O   UNK     0      -2.001   1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.001  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.335  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.335  -1.155   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3                                                            
CONECT    6    1    4    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 HMDB0005842 (2-Oxohexane)

COMPND    HMDB0005842
HETATM    1  C1  UNL     1       3.053   0.062  -0.147  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.705  -0.240   0.450  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.569   0.205  -0.459  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.726  -0.150   0.245  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.915   0.238  -0.551  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.252  -0.048   0.012  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.812   0.773  -1.627  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.991   0.499  -1.162  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.675  -0.857  -0.164  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.629   0.802   0.465  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.585  -1.318   0.681  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.653   0.288   1.424  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.612  -0.386  -1.397  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.582   1.278  -0.652  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.733  -1.229   0.527  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.775   0.410   1.208  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.633   0.889   0.483  1.00  0.00           H  
HETATM   18  H11 UNL     1      -3.268  -0.897   0.712  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.941  -0.319  -0.828  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    7    7
CONECT    6   17   18   19
END
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SMILES for HMDB0005842 (2-Oxohexane)

CCCCC(C)=O
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INCHI for HMDB0005842 (2-Oxohexane)

InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Hexan-2-oneChEMBL, HMDB, MeSH
2-HexanoneHMDB
2-Hexanone methyl N-butyl ketoneHMDB
Butyl methyl ketoneHMDB
Methyl butyl ketoneHMDB
Methyl n-butyl ketoneHMDB, MeSH
MNBKHMDB
n-Butyl methyl ketoneHMDB
N-C4H9COCH3HMDB
PropylacetoneHMDB
Butylmethyl ketoneMeSH, HMDB
Ketone, butylmethylMeSH, HMDB
2 HexanoneMeSH, HMDB
Hexan 2 oneMeSH, HMDB
Ketone, methyl N-butylMeSH, HMDB
Methyl N butyl ketoneMeSH, HMDB
N-Butyl ketone, methylMeSH, HMDB
2-OxohexaneHMDB
MBKHMDB
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Namehexan-2-one
Traditional Namehexanone
CAS Registry Number591-78-6
SMILES
CCCCC(C)=O
InChI Identifier
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
InChI KeyQQZOPKMRPOGIEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-55.5 °CNot Available
Boiling Point127.60 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility17.5 mg/mL at 20 °CNot Available
LogP1.38HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.14 g/LALOGPS
logP1.45ALOGPS
logP1.7ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.02 m³·mol⁻¹ChemAxon
Polarizability12.26 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]+120.78431661259
DarkChem[M-H]-116.87131661259
DeepCCS[M+H]+132.12930932474
DeepCCS[M-H]-130.23330932474
DeepCCS[M-2H]-165.79530932474
DeepCCS[M+Na]+140.24830932474
AllCCS[M+H]+124.932859911
AllCCS[M+H-H2O]+120.532859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.232859911
AllCCS[M-H]-130.032859911
AllCCS[M+Na-2H]-133.932859911
AllCCS[M+HCOO]-138.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-OxohexaneCCCCC(C)=O1076.4Standard polar33892256
2-OxohexaneCCCCC(C)=O758.4Standard non polar33892256
2-OxohexaneCCCCC(C)=O774.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Oxohexane,1TMS,isomer #1CCCC=C(C)O[Si](C)(C)C1004.9Semi standard non polar33892256
2-Oxohexane,1TMS,isomer #1CCCC=C(C)O[Si](C)(C)C952.0Standard non polar33892256
2-Oxohexane,1TMS,isomer #1CCCC=C(C)O[Si](C)(C)C1007.6Standard polar33892256
2-Oxohexane,1TMS,isomer #2C=C(CCCC)O[Si](C)(C)C961.4Semi standard non polar33892256
2-Oxohexane,1TMS,isomer #2C=C(CCCC)O[Si](C)(C)C959.8Standard non polar33892256
2-Oxohexane,1TMS,isomer #2C=C(CCCC)O[Si](C)(C)C1021.4Standard polar33892256
2-Oxohexane,1TBDMS,isomer #1CCCC=C(C)O[Si](C)(C)C(C)(C)C1208.6Semi standard non polar33892256
2-Oxohexane,1TBDMS,isomer #1CCCC=C(C)O[Si](C)(C)C(C)(C)C1158.4Standard non polar33892256
2-Oxohexane,1TBDMS,isomer #1CCCC=C(C)O[Si](C)(C)C(C)(C)C1211.1Standard polar33892256
2-Oxohexane,1TBDMS,isomer #2C=C(CCCC)O[Si](C)(C)C(C)(C)C1162.9Semi standard non polar33892256
2-Oxohexane,1TBDMS,isomer #2C=C(CCCC)O[Si](C)(C)C(C)(C)C1159.4Standard non polar33892256
2-Oxohexane,1TBDMS,isomer #2C=C(CCCC)O[Si](C)(C)C(C)(C)C1222.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-052f-9000000000-b9a2ab16adfdd94ece2a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-052f-9000000000-c9c9e98957d1fde0dce72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-052f-9000000000-a8db7120c386c93d25ff2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-0006-9000000000-858b1e62ef5dfd041baf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-052f-9000000000-e2acd59c62ae4caefc562017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-052f-9000000000-b9a2ab16adfdd94ece2a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-052f-9000000000-c9c9e98957d1fde0dce72018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-052f-9000000000-a8db7120c386c93d25ff2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-0006-9000000000-858b1e62ef5dfd041baf2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Oxohexane EI-B (Non-derivatized)splash10-052f-9000000000-e2acd59c62ae4caefc562018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxohexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-0884cf76c54fac4580242017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxohexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-f15df0bf9af914ce3f162014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Oxohexane EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-052f-9000000000-b9a2ab16adfdd94ece2a2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Oxohexane EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-052f-9000000000-c9c9e98957d1fde0dce72012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Oxohexane EI-B (HITACHI M-80B) , Positive-QTOFsplash10-052f-9000000000-214c4efe96ae363515d52012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Oxohexane EI-B (HP 5970) , Positive-QTOFsplash10-0006-9000000000-858b1e62ef5dfd041baf2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Oxohexane EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-052f-9000000000-e2acd59c62ae4caefc562012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 10V, Positive-QTOFsplash10-0ue9-8900000000-7f95c62c199ac18bb6172017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 20V, Positive-QTOFsplash10-0f8c-9300000000-86d93f8a23031d7005162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 40V, Positive-QTOFsplash10-0006-9000000000-52c2a4eb34b81253f5b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 10V, Negative-QTOFsplash10-0002-9000000000-e69f92c1ea30b1c8b7582017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 20V, Negative-QTOFsplash10-0002-9000000000-b2aac1a98aa5c3d5501e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 40V, Negative-QTOFsplash10-0a5c-9000000000-a65bc7e7cdfb70bec9db2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 10V, Positive-QTOFsplash10-0536-9000000000-0559a7010081eca96a3d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 20V, Positive-QTOFsplash10-0006-9000000000-e97d6cc8af942e33a1982021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 40V, Positive-QTOFsplash10-0006-9000000000-44563a4a9f48cfa3a8d92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 10V, Negative-QTOFsplash10-0002-9000000000-658fe53778817eb823012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 20V, Negative-QTOFsplash10-001l-9000000000-e907871a490af2e1ded72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxohexane 40V, Negative-QTOFsplash10-0a4i-9000000000-c861cd366a7a836ef1bd2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Urine
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 QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected and Quantified0-70720.958 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 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)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected and Quantified0-1158026.562 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  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 ]
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 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008079
KNApSAcK IDC00053953
Chemspider ID11095
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11583
PDB IDNot Available
ChEBI ID89206
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1046671
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4. [PubMed:5556886 ]
  2. Griffin JW: Hexacarbon neurotoxicity. Neurobehav Toxicol Teratol. 1981 Winter;3(4):437-44. [PubMed:6278344 ]
  3. Lolin Y: Chronic neurological toxicity associated with exposure to volatile substances. Hum Toxicol. 1989 Jul;8(4):293-300. [PubMed:2550357 ]