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Showing metabocard for 4-Heptanone (HMDB0004814)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-24 12:19:01 UTC
Update Date2023-02-21 17:17:03 UTC
HMDB IDHMDB0004814
Secondary Accession Numbers
  • HMDB04814
Metabolite Identification
Common Name4-Heptanone
Description4-Heptanone, also known as dipropyl ketone or 4-oxoheptane, 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, 4-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 4-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 4-Heptanone is a sweet, cheese, and cognac tasting compound. With regards to humans, 4-Heptanone has been found to be associated with several diseases such as kidney disease, perillyl alcohol administration for cancer treatment, pervasive developmental disorder not otherwise specified, and autism; 4-heptanone has also been linked to the inborn metabolic disorder celiac disease.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004814 (4-Heptanone)


  Mrv1652305261923592D          

  8  7  0  0  0  0            999 V2000
   19.3228  -14.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0372  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6083  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3228  -14.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7517  -14.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8937  -14.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4662  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1793  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0004814 (4-Heptanone)

HMDB0004814
     RDKit          3D
4-Heptanone
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.5969    0.7473    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -0.7466    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -1.0513   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -0.4797    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    0.1582    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -0.7177   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -0.0787    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.4066    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    1.3257    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.9348    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    1.1019   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -1.2765    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -1.1358   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -2.1554   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.6229   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.1811   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -1.7960   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.3019   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -0.5145    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.7528    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    1.6839   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    1.9468   -0.2528 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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3D SDF for HMDB0004814 (4-Heptanone)


  Mrv1652305261923592D          

  8  7  0  0  0  0            999 V2000
   19.3228  -14.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0372  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6083  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3228  -14.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7517  -14.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8937  -14.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4662  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1793  -13.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004814

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
HCFAJYNVAYBARA-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.214020322763455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-4-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.3964888323333335

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.346622397493137

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.6506

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl ketone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0004814 (4-Heptanone)

HMDB0004814
     RDKit          3D
4-Heptanone
 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.5969    0.7473    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790   -0.7466    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -1.0513   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -0.4797    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    0.1582    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -0.7177   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -0.0787    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.4066    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    1.3257    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.9348    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    1.1019   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386   -1.2765    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -1.1358   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -2.1554   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -0.6229   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.1811   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -1.7960   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.3019   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -0.5145    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    1.7528    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    1.6839   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    1.9468   -0.2528 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
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
M  END
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PDB for HMDB0004814 (4-Heptanone)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  O   UNK     0      36.069 -27.991   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      37.403 -25.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.735 -25.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.069 -26.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.737 -26.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.402 -26.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.070 -25.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.068 -25.680   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    2    3                                                  
CONECT    5    2    7                                                       
CONECT    6    3    8                                                       
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0004814 (4-Heptanone)

COMPND    HMDB0004814
HETATM    1  C1  UNL     1      -2.597   0.747   0.320  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.379  -0.747   0.201  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.117  -1.051  -0.574  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.091  -0.480   0.074  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.089   0.158   1.102  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.392  -0.718  -0.602  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.537  -0.079   0.168  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.261   1.407   0.235  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.669   1.326   0.097  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.876   0.935   1.395  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.453   1.102  -0.294  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.439  -1.277   1.149  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.225  -1.136  -0.431  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.965  -2.155  -0.594  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.162  -0.623  -1.595  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.370  -0.181  -1.596  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.521  -1.796  -0.725  1.00  0.00           H  
HETATM   18  H10 UNL     1       3.476  -0.302  -0.351  1.00  0.00           H  
HETATM   19  H11 UNL     1       2.511  -0.514   1.190  1.00  0.00           H  
HETATM   20  H12 UNL     1       2.245   1.753   1.296  1.00  0.00           H  
HETATM   21  H13 UNL     1       1.289   1.684  -0.213  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.099   1.947  -0.253  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    5    6
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8   20   21   22
END
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SMILES for HMDB0004814 (4-Heptanone)

CCCC(=O)CCC
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INCHI for HMDB0004814 (4-Heptanone)

InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-OxoheptaneChEBI
ButyroneChEBI
Di-N-propyl ketoneChEBI
Dipropyl ketoneChEBI
Heptan-4-oneChEBI
Propyl ketoneChEBI
4-HeptanoneMeSH
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Nameheptan-4-one
Traditional Namepropyl ketone
CAS Registry Number123-19-3
SMILES
CCCC(=O)CCC
InChI Identifier
InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
InChI KeyHCFAJYNVAYBARA-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-34 °CNot Available
Boiling Point144.00 to 145.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.2 mg/mL at 25 °CNot Available
LogP1.996 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.51 g/LALOGPS
logP2.06ALOGPS
logP2.4ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.65 m³·mol⁻¹ChemAxon
Polarizability14.21 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]+124.38431661259
DarkChem[M-H]-121.11531661259
DeepCCS[M+H]+127.84930932474
DeepCCS[M-H]-125.72730932474
DeepCCS[M-2H]-161.68630932474
DeepCCS[M+Na]+136.32530932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-136.032859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-HeptanoneCCCC(=O)CCC1103.5Standard polar33892256
4-HeptanoneCCCC(=O)CCC846.8Standard non polar33892256
4-HeptanoneCCCC(=O)CCC857.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Heptanone,1TMS,isomer #1CCC=C(CCC)O[Si](C)(C)C1078.0Semi standard non polar33892256
4-Heptanone,1TMS,isomer #1CCC=C(CCC)O[Si](C)(C)C1053.8Standard non polar33892256
4-Heptanone,1TMS,isomer #1CCC=C(CCC)O[Si](C)(C)C1069.1Standard polar33892256
4-Heptanone,1TBDMS,isomer #1CCC=C(CCC)O[Si](C)(C)C(C)(C)C1270.9Semi standard non polar33892256
4-Heptanone,1TBDMS,isomer #1CCC=C(CCC)O[Si](C)(C)C(C)(C)C1259.7Standard non polar33892256
4-Heptanone,1TBDMS,isomer #1CCC=C(CCC)O[Si](C)(C)C(C)(C)C1263.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Heptanone EI-B (Non-derivatized)splash10-0006-9000000000-87f6dc51de91b8902d692017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Heptanone EI-B (Non-derivatized)splash10-006x-9000000000-781083206e97b4ff27952017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Heptanone EI-B (Non-derivatized)splash10-0006-9000000000-87f6dc51de91b8902d692018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Heptanone EI-B (Non-derivatized)splash10-006x-9000000000-781083206e97b4ff27952018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Heptanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-352c1f3ffaaebea0bd8c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Heptanone 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 - 4-Heptanone Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0a4i-9000000000-a9c1716125865fd1e6f42012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Heptanone Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a4i-9000000000-663608c3582f62ba8da02012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Heptanone Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-004l-9000000000-4cc0010d9a1f24b752792012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Heptanone EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-0006-9000000000-87f6dc51de91b8902d692012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Heptanone EI-B (HITACHI M-80B) , Positive-QTOFsplash10-006x-9000000000-781083206e97b4ff27952012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 10V, Positive-QTOFsplash10-014i-2900000000-41dd6684626dc1d7f93f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 20V, Positive-QTOFsplash10-014i-9700000000-9c9968ea76751b36c9952017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 40V, Positive-QTOFsplash10-0006-9000000000-fbb146d20144a5fd3d722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 10V, Negative-QTOFsplash10-03di-1900000000-afc1c7d8a435005758162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 20V, Negative-QTOFsplash10-03di-3900000000-a84055bdd9536934452a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 40V, Negative-QTOFsplash10-0006-9000000000-26a02f7aee4cb6cfadec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 10V, Positive-QTOFsplash10-0aor-9100000000-5eb81b847c805b9f210e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 20V, Positive-QTOFsplash10-0a4i-9000000000-8db0672f1b5c64cd3f702021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 40V, Positive-QTOFsplash10-0006-9000000000-7aaafec0dc109426c78b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 10V, Negative-QTOFsplash10-03di-0900000000-87ba7764343ecec4c93f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 20V, Negative-QTOFsplash10-02t9-9300000000-3e249ad07ed8c9b5f0f02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Heptanone 40V, Negative-QTOFsplash10-00kf-9000000000-80f52b46deda3742bc632021-09-25Wishart 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

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
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.030 (0.01-0.050) uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
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 QuantifiedNewborn (0-30 days 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)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.1 (0.015-0.6) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.070 (0.040-0.090) uMAdult (>18 years old)Both
Kidney disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot 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
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
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
UrineDetected and Quantified0.1 (0.0097-0.56) umol/mmol creatinineAdult (>18 years old)BothDiabetes details
Associated Disorders and Diseases
Disease References
Kidney disease
  1. Liebich HM, Woll J: Volatile substances in blood serum: profile analysis and quantitative determination. J Chromatogr. 1977 Nov 11;142:505-16. [PubMed:914932 ]
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 ]
Diabetes mellitus type 2
  1. Wahl HG, Hoffmann A, Luft D, Liebich HM: Analysis of volatile organic compounds in human urine by headspace gas chromatography-mass spectrometry with a multipurpose sampler. J Chromatogr A. 1999 Jun 25;847(1-2):117-25. [PubMed:10431355 ]
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 IDFDB008059
KNApSAcK IDC00035501
Chemspider ID28986
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Heptanone
METLIN ID7078
PubChem Compound31246
PDB IDNot Available
ChEBI ID89484
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000453
Good Scents IDrw1025681
References
Synthesis ReferenceWedekind, Edgar. Eienfilhrung in das Studium der organischen Chemie f.ovrddot.ur Studierende der Chemie, Medizin, Pharmazie, Naturwissenschaft, Forstwissenschaft u. s. w. 235 pp. CAN 20:19120 AN 1926:19120
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Wahl HG, Hoffmann A, Luft D, Liebich HM: Analysis of volatile organic compounds in human urine by headspace gas chromatography-mass spectrometry with a multipurpose sampler. J Chromatogr A. 1999 Jun 25;847(1-2):117-25. [PubMed:10431355 ]
  2. Statheropoulos M, Sianos E, Agapiou A, Georgiadou A, Pappa A, Tzamtzis N, Giotaki H, Papageorgiou C, Kolostoumbis D: Preliminary investigation of using volatile organic compounds from human expired air, blood and urine for locating entrapped people in earthquakes. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Aug 5;822(1-2):112-7. [PubMed:15996539 ]
  3. Walker V, Mills GA: Urine 4-heptanone: a beta-oxidation product of 2-ethylhexanoic acid from plasticisers. Clin Chim Acta. 2001 Apr;306(1-2):51-61. [PubMed:11282094 ]