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Showing metabocard for 4-Octanone (HMDB0302717)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:03:09 UTC
Update Date2021-09-23 20:03:11 UTC
HMDB IDHMDB0302717
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Octanone
Description4-octanone is a member of the class of compounds known as ketones. Ketones 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. 4-octanone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-octanone can be found in lovage, which makes 4-octanone a potential biomarker for the consumption of this food product. Octanone may refer to any of three isomeric chemical compounds: 2-Octanone 3-Octanone 4-Octanone .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302717 (4-Octanone)

  Mrv0541 02241221442D          

  9  8  0  0  0  0            999 V2000
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0302717 (4-Octanone)

HMDB0302717
     RDKit          3D
4-Octanone
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.5320    1.1627    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.8221   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.6431   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.1714   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.6181    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    0.1973    1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -1.0559   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -0.4093    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    1.0733    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    0.4494    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    2.2002    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    1.1026   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    1.4019    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.1560   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.1663   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -0.9192    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.1029   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -2.2881   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.9672   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -2.1626   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -0.8108    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.6930    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.4492   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    1.3951    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.5978    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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3D SDF for HMDB0302717 (4-Octanone)

  Mrv0541 02241221442D          

  9  8  0  0  0  0            999 V2000
    3.1895   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302717

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3

> <INCHI_KEY>
YWXLSHOWXZUMSR-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.250929410969164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-4-one

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.841057497333334

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3467999085130735

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.251599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-octanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302717 (4-Octanone)

HMDB0302717
     RDKit          3D
4-Octanone
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.5320    1.1627    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.8221   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.6431   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.1714   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.6181    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    0.1973    1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096   -1.0559   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -0.4093    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    1.0733    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    0.4494    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    2.2002    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    1.1026   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    1.4019    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    1.1560   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -1.1663   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901   -0.9192    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.1029   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -2.2881   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.9672   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -2.1626   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -0.8108    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -0.6930    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.4492   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    1.3951    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578    1.5978    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
M  END
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PDB for HMDB0302717 (4-Octanone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.954  -4.977   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.953  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0302717 (4-Octanone)

COMPND    HMDB0302717
HETATM    1  C1  UNL     1       3.532   1.163   0.286  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.130   0.822  -0.238  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.928  -0.643  -0.098  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.613  -1.171  -0.561  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.565  -0.618   0.138  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.440   0.197   1.026  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.910  -1.056  -0.242  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.008  -0.409   0.553  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.055   1.073   0.441  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.850   0.449   1.076  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.538   2.200   0.668  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.280   1.103  -0.522  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.444   1.402   0.411  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.111   1.156  -1.289  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.711  -1.166  -0.715  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.090  -0.919   0.961  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.506  -1.103  -1.681  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.649  -2.288  -0.382  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.065  -0.967  -1.334  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.982  -2.163  -0.028  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.973  -0.811   0.153  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.980  -0.693   1.614  1.00  0.00           H  
HETATM   23  H14 UNL     1      -2.962   1.449  -0.598  1.00  0.00           H  
HETATM   24  H15 UNL     1      -4.084   1.395   0.782  1.00  0.00           H  
HETATM   25  H16 UNL     1      -2.358   1.598   1.126  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6    7
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   23   24   25
END
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SMILES for HMDB0302717 (4-Octanone)

CCCCC(=O)CCC
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INCHI for HMDB0302717 (4-Octanone)

InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Nameoctan-4-one
Traditional Name4-octanone
CAS Registry NumberNot Available
SMILES
CCCCC(=O)CCC
InChI Identifier
InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
InChI KeyYWXLSHOWXZUMSR-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005915
KNApSAcK IDNot Available
Chemspider ID11032
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available