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Showing metabocard for 3-Decanone (HMDB0032212)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:31 UTC
Update Date2023-02-21 17:21:44 UTC
HMDB IDHMDB0032212
Secondary Accession Numbers
  • HMDB32212
Metabolite Identification
Common Name3-Decanone
Description3-Decanone, also known as decan-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. Thus, 3-decanone is considered to be an oxygenated hydrocarbon. 3-Decanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Decanone.
Structure
Data?1677000104
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032212 (3-Decanone)

  Mrv0541 05061306242D          

 11 10  0  0  0  0            999 V2000
    1.8711   -1.4289    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
    2.5855   -1.0164    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
    3.3000   -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  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
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3D MOL for HMDB0032212 (3-Decanone)

HMDB0032212
     RDKit          3D
3-Decanone
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.6839   -0.9756   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -0.8530   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    0.5936   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.8557   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.5289    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.8183    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.0033    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.2585    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.0343    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592   -0.4961   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -0.1923   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475   -1.9393   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -0.1324   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -0.9139    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -1.1744    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -1.4988   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    0.7868   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    1.2653    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    0.1908   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    1.9038   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.0289    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -0.5694    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.6047    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9017    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.3057   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -1.0773    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -1.6064   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -0.2950   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844    0.3399   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    0.4155    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -1.1119   -0.2119 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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3D SDF for HMDB0032212 (3-Decanone)

  Mrv0541 05061306242D          

 11 10  0  0  0  0            999 V2000
    1.8711   -1.4289    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
    2.5855   -1.0164    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
    3.3000   -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  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032212

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3

> <INCHI_KEY>
XJLDYKIEURAVBW-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.447872948019782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decan-3-one

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.7301948273333334

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.340913581701342

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.4536

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-decanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032212 (3-Decanone)

HMDB0032212
     RDKit          3D
3-Decanone
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.6839   -0.9756   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742   -0.8530   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    0.5936   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    0.8557   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.5289    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.8183    1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    0.0033    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.2585    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.0343    1.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592   -0.4961   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -0.1923   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475   -1.9393   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -0.1324   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -0.9139    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050   -1.1744    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -1.4988   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    0.7868   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    1.2653    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    0.1908   -1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    1.9038   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.0289    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -0.5694    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.6047    2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9017    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.3057   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -1.0773    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -1.6064   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -0.2950   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844    0.3399   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    0.4155    0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -1.1119   -0.2119 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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PDB for HMDB0032212 (3-Decanone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.493  -2.667   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       4.826  -1.897   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       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM   11  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   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032212 (3-Decanone)

COMPND    HMDB0032212
HETATM    1  C1  UNL     1      -4.684  -0.976  -0.522  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.174  -0.853  -0.294  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.829   0.594  -0.536  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.343   0.856  -0.341  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.886   0.529   1.037  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.576   0.818   1.201  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.376   0.003   0.246  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.855   0.258   0.402  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.317   1.034   1.210  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.759  -0.496  -0.496  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.201  -0.192  -0.284  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.947  -1.939  -0.994  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.056  -0.132  -1.151  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.239  -0.914   0.444  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.005  -1.174   0.747  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.695  -1.499  -1.035  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.032   0.787  -1.622  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.444   1.265   0.065  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.838   0.191  -1.078  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.159   1.904  -0.594  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.488   1.029   1.831  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.108  -0.569   1.189  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.880   0.605   2.252  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.785   1.902   1.061  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.114   0.306  -0.800  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.236  -1.077   0.429  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.612  -1.606  -0.362  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.414  -0.295  -1.538  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.584   0.340  -1.201  1.00  0.00           H  
HETATM   30  H19 UNL     1       5.394   0.415   0.625  1.00  0.00           H  
HETATM   31  H20 UNL     1       5.824  -1.112  -0.212  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9    9   10
CONECT   10   11   27   28
CONECT   11   29   30   31
END
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SMILES for HMDB0032212 (3-Decanone)

CCCCCCCC(=O)CC
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INCHI for HMDB0032212 (3-Decanone)

InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Decan-3-oneHMDB
Ethyl heptyl ketoneHMDB
Ethyl N-heptyl ketoneHMDB
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Namedecan-3-one
Traditional Name3-decanone
CAS Registry Number928-80-3
SMILES
CCCCCCCC(=O)CC
InChI Identifier
InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
InChI KeyXJLDYKIEURAVBW-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 Point2.5 °CNot 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 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 IDFDB009269
KNApSAcK IDC00055656
Chemspider ID12987
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13576
PDB IDNot Available
ChEBI ID87309
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 References
  1. (). EAFUS: Everything Added to Food in the United States.. .