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Showing metabocard for 3-Nonanone (HMDB0031267)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:00 UTC
Update Date2023-02-21 17:20:14 UTC
HMDB IDHMDB0031267
Secondary Accession Numbers
  • HMDB31267
Metabolite Identification
Common Name3-Nonanone
Description3-Nonanone 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, 3-nonanone is considered to be an oxygenated hydrocarbon. 3-Nonanone is a sweet, fresh, and fruity tasting compound. 3-Nonanone has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), fruits, and milk (cow). This could make 3-nonanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Nonanone.
Structure
Data?1677000014
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031267 (3-Nonanone)

  Mrv1652307171819252D          

 10  9  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031267 (3-Nonanone)

HMDB0031267
     RDKit          3D
3-Nonanone
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.1195   -0.7452   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.5680   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    1.1180   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    1.3941    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.2514    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -0.7614    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -0.2131    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.9199    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.0944   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -0.3221   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.6236    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -1.4185   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -1.3317   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.3257   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    0.4393   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.4171   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    2.1094   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    1.9403    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    2.1183    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.6844    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -0.2798    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.5668    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -1.2707   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -2.0123    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -1.3353   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    0.6112   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030    0.0029   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -0.9251   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0031267 (3-Nonanone)

  Mrv1652307171819252D          

 10  9  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031267

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3

> <INCHI_KEY>
IYTXKIXETAELAV-UHFFFAOYSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.413096514964217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonan-3-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.285626162333333

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3409135816082305

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.8526

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nonanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031267 (3-Nonanone)

HMDB0031267
     RDKit          3D
3-Nonanone
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.1195   -0.7452   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    0.5680   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    1.1180   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    1.3941    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.2514    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800   -0.7614    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -0.2131    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    0.9199    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.0944   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -0.3221   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -0.6236    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -1.4185   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -1.3317   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    1.3257   -0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    0.4393   -1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.4171   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    2.1094   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1308    1.9403    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    2.1183    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    0.6844    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -0.2798    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.5668    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -1.2707   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -2.0123    0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100   -1.3353   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    0.6112   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030    0.0029   -1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -0.9251   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
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PDB for HMDB0031267 (3-Nonanone)

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.828  -0.357   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031267 (3-Nonanone)

COMPND    HMDB0031267
HETATM    1  C1  UNL     1       3.120  -0.745  -0.205  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.910   0.568  -0.878  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.542   1.118  -0.958  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.815   1.394   0.302  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.462   0.251   1.175  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.480  -0.761   0.585  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.809  -0.213   0.252  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.089   0.920   0.496  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.826  -1.094  -0.404  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.105  -0.322  -0.647  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.495  -0.624   0.855  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.261  -1.418  -0.228  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.956  -1.332  -0.692  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.637   1.326  -0.432  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.330   0.439  -1.929  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.924   0.417  -1.599  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.603   2.109  -1.512  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.131   1.940   0.005  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.447   2.118   0.888  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.103   0.684   2.071  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.307  -0.280   1.636  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.584  -1.567   1.374  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.019  -1.271  -0.274  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.011  -2.012   0.158  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.410  -1.335  -1.424  1.00  0.00           H  
HETATM   26  H16 UNL     1      -4.063   0.611  -0.040  1.00  0.00           H  
HETATM   27  H17 UNL     1      -4.203   0.003  -1.699  1.00  0.00           H  
HETATM   28  H18 UNL     1      -4.975  -0.925  -0.319  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8    9
CONECT    9   10   24   25
CONECT   10   26   27   28
END
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SMILES for HMDB0031267 (3-Nonanone)

CCCCCCC(=O)CC
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INCHI for HMDB0031267 (3-Nonanone)

InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl hexyl ketoneHMDB
Ethyl N-hexyl ketoneHMDB
FEMA 3440HMDB
N-Hexyl ethyl ketoneHMDB
Nonan-3-oneHMDB
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Namenonan-3-one
Traditional Name3-nonanone
CAS Registry Number925-78-0
SMILES
CCCCCCC(=O)CC
InChI Identifier
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
InChI KeyIYTXKIXETAELAV-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 locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-8 °CNot Available
Boiling Point187.00 to 188.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.015 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB003309
KNApSAcK IDC00055664
Chemspider ID55177
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonanone
METLIN IDNot Available
PubChem Compound61235
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .