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Showing metabocard for 3-Hexanone (HMDB0000753)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:08 UTC
HMDB IDHMDB0000753
Secondary Accession Numbers
  • HMDB00753
Metabolite Identification
Common Name3-Hexanone
Description3-Hexanone, also known as 3-oxohexane or hexan-3-one, 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. 3-Hexanone is a very hydrophobic molecule, practically insoluble in water and relatively neutral. 3-Hexanone is an ether and grape tasting compound. Outside of the human body, 3-Hexanone has been detected, but not quantified in, several different foods, such as pepper (capsicum), oregon yampahs, cinnamons, cloudberries, and cardamoms. 3-Hexanone, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease, pervasive developmental disorder not otherwise specified, autism, and perillyl alcohol administration for cancer treatment. 3-hexanone has also been linked to the inborn metabolic disorder celiac disease.
Structure
Data?1676999708
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000753 (3-Hexanone)


  Mrv1652309042000062D          

  7  6  0  0  0  0            999 V2000
   25.2608  -15.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9752  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6897  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2608  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5462  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4041  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8317  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000753 (3-Hexanone)

HMDB0000753
     RDKit          3D
3-Hexanone
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.0953    0.7842    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.6683   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -1.1382    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -0.3425   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -0.5291   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    0.7018    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    0.2478    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    1.2700   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    0.7342    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    1.3224    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.2417    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.7518   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.0883    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.2195    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    1.6463   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    0.8891    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -0.7174   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    0.1372    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    0.9638   -0.0645 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  2  0
  4  6  1  0
  6  7  1  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
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
Download

3D SDF for HMDB0000753 (3-Hexanone)


  Mrv1652309042000062D          

  7  6  0  0  0  0            999 V2000
   25.2608  -15.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9752  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6897  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2608  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5462  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4041  -14.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8317  -15.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000753

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)CC

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

> <INCHI_KEY>
PFCHFHIRKBAQGU-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.19855061430475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-3-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.9519201673333333

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.340688796063985

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.049599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0000753 (3-Hexanone)

HMDB0000753
     RDKit          3D
3-Hexanone
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.0953    0.7842    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.6683   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -1.1382    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -0.3425   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -0.5291   -1.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    0.7018    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    0.2478    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    1.2700   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    0.7342    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    1.3224    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.2417    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049   -0.7518   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.0883    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -2.2195    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    1.6463   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    0.8891    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828   -0.7174   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    0.1372    1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318    0.9638   -0.0645 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  2  0
  4  6  1  0
  6  7  1  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
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
Download

PDB for HMDB0000753 (3-Hexanone)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0      47.153 -29.643   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      48.487 -27.332   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.821 -28.102   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      47.153 -28.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      45.820 -27.332   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      51.154 -27.332   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.486 -28.102   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    1    2    5                                                  
CONECT    5    4    7                                                       
CONECT    6    3                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0000753 (3-Hexanone)

COMPND    HMDB0000753
HETATM    1  C1  UNL     1       2.095   0.784   0.435  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.961  -0.668  -0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.557  -1.138   0.310  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.471  -0.343  -0.386  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.675  -0.529  -1.571  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.292   0.702   0.289  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.748   0.248   0.405  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.971   1.270  -0.064  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.244   0.734   1.548  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.163   1.322   0.252  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.712  -1.242   0.585  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.205  -0.752  -1.066  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.355  -1.088   1.399  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.525  -2.220   0.019  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.294   1.646  -0.308  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.937   0.889   1.328  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.883  -0.717  -0.126  1.00  0.00           H  
HETATM   18  H11 UNL     1      -3.056   0.137   1.468  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.432   0.964  -0.064  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5    6
CONECT    6    7   15   16
CONECT    7   17   18   19
END
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SMILES for HMDB0000753 (3-Hexanone)

CCCC(=O)CC
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INCHI for HMDB0000753 (3-Hexanone)

InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-OxohexaneChEBI
Ethyl N-propyl ketoneChEBI
Ethyl propyl ketoneChEBI
Hexan-3-oneChEBI
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Namehexan-3-one
Traditional Name3-hexanone
CAS Registry Number589-38-8
SMILES
CCCC(=O)CC
InChI Identifier
InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
InChI KeyPFCHFHIRKBAQGU-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
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-55.5 °CNot Available
Boiling Point123.00 to 124.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility14.7 mg/mLNot Available
LogP1.487 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.6 g/LALOGPS
logP1.59ALOGPS
logP1.95ChemAxon
logS-0.9ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.05 m³·mol⁻¹ChemAxon
Polarizability12.2 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]+120.39331661259
DarkChem[M-H]-116.23431661259
AllCCS[M+H]+125.97932859911
AllCCS[M-H]-130.732859911
DeepCCS[M+H]+125.96930932474
DeepCCS[M-H]-123.56730932474
DeepCCS[M-2H]-159.66130932474
DeepCCS[M+Na]+134.16230932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.632859911
AllCCS[M+NH4]+130.132859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-138.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-HexanoneCCCC(=O)CC1027.4Standard polar33892256
3-HexanoneCCCC(=O)CC750.3Standard non polar33892256
3-HexanoneCCCC(=O)CC766.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hexanone,1TMS,isomer #1CC=C(CCC)O[Si](C)(C)C984.1Semi standard non polar33892256
3-Hexanone,1TMS,isomer #1CC=C(CCC)O[Si](C)(C)C953.0Standard non polar33892256
3-Hexanone,1TMS,isomer #1CC=C(CCC)O[Si](C)(C)C1029.8Standard polar33892256
3-Hexanone,1TMS,isomer #2CCC=C(CC)O[Si](C)(C)C996.8Semi standard non polar33892256
3-Hexanone,1TMS,isomer #2CCC=C(CC)O[Si](C)(C)C975.1Standard non polar33892256
3-Hexanone,1TMS,isomer #2CCC=C(CC)O[Si](C)(C)C1025.5Standard polar33892256
3-Hexanone,1TBDMS,isomer #1CC=C(CCC)O[Si](C)(C)C(C)(C)C1189.6Semi standard non polar33892256
3-Hexanone,1TBDMS,isomer #1CC=C(CCC)O[Si](C)(C)C(C)(C)C1153.0Standard non polar33892256
3-Hexanone,1TBDMS,isomer #1CC=C(CCC)O[Si](C)(C)C(C)(C)C1222.9Standard polar33892256
3-Hexanone,1TBDMS,isomer #2CCC=C(CC)O[Si](C)(C)C(C)(C)C1197.7Semi standard non polar33892256
3-Hexanone,1TBDMS,isomer #2CCC=C(CC)O[Si](C)(C)C(C)(C)C1192.7Standard non polar33892256
3-Hexanone,1TBDMS,isomer #2CCC=C(CC)O[Si](C)(C)C(C)(C)C1222.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Hexanone EI-B (Non-derivatized)splash10-054o-9000000000-5f5fc7b9733f9b4cffbb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Hexanone EI-B (Non-derivatized)splash10-054o-9000000000-7166c2e59f557283534f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Hexanone EI-B (Non-derivatized)splash10-054o-9000000000-5f5fc7b9733f9b4cffbb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Hexanone EI-B (Non-derivatized)splash10-054o-9000000000-7166c2e59f557283534f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-9000000000-92da37904e089295c3802017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hexanone Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0udi-4900000000-fba23bcfce6e0fc8d0bf2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hexanone Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a4i-9200000000-ab391fe484d74d2e5d7b2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hexanone Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0a4i-9000000000-d37048707f60af4c3dde2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hexanone EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-054o-9000000000-f480eb2f152de94dc8872012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hexanone EI-B (HITACHI M-80B) , Positive-QTOFsplash10-054o-9000000000-f6d606fe82c5b1172d552012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 10V, Positive-QTOFsplash10-0udi-3900000000-83aa81dd024ae863ad542015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 20V, Positive-QTOFsplash10-0udi-9400000000-85cfd66144075267b6942015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 40V, Positive-QTOFsplash10-0006-9000000000-f04b6b76a11b3ebd4f732015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 10V, Negative-QTOFsplash10-0002-9000000000-0e54355e695222772a5f2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 20V, Negative-QTOFsplash10-0002-9000000000-79a882c98147bad722492015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 40V, Negative-QTOFsplash10-05nf-9000000000-5bb39fbe03acc5ce93df2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 10V, Negative-QTOFsplash10-0002-9000000000-1f4e3fa1bc2ad21156e92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 20V, Negative-QTOFsplash10-0a4i-9000000000-29d5d7016d7db880eba32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 40V, Negative-QTOFsplash10-0a4l-9000000000-1997bcb1b30062474eed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 10V, Positive-QTOFsplash10-0006-9100000000-93a3b6f541e915ace8fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 20V, Positive-QTOFsplash10-0006-9000000000-702a378a0b227d3cdc432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexanone 40V, Positive-QTOFsplash10-052f-9000000000-b014a0bc6ce7cff19a562021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease References
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 ]
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 ]
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 IDFDB008080
KNApSAcK IDC00052141
Chemspider ID11025
KEGG Compound IDNot Available
BioCyc IDCPD-13223
BiGG IDNot Available
Wikipedia Link3-Hexanone
METLIN ID5721
PubChem Compound11509
PDB IDNot Available
ChEBI ID89891
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005661
References
Synthesis ReferenceElliott, David J. Synthesis of higher ketones. U.S. (1987), 5 pp.
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 ]