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Showing metabocard for 2-Decanone (HMDB0031409)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:42:58 UTC
Update Date2023-02-21 17:20:30 UTC
HMDB IDHMDB0031409
Secondary Accession Numbers
  • HMDB31409
Metabolite Identification
Common Name2-Decanone
Description2-Decanone, also known as N-C8H17COCH3 or decan-2-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, 2-decanone is considered to be an oxygenated hydrocarbon lipid molecule. A methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. 2-Decanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Decanone is found, on average, in the highest concentration within kohlrabis. This could make 2-decanone a potential biomarker for the consumption of these foods. 2-Decanone, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease, ulcerative colitis, and crohn's disease; 2-decanone has also been linked to the inborn metabolic disorder celiac disease.
Structure
Data?1677000030
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031409 (2-Decanone)


  Mrv1652303202019022D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031409 (2-Decanone)

HMDB0031409
     RDKit          3D
2-Decanone
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.4993    1.1672    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.0646    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.2542   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -0.8781   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -0.5057   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.2149    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    0.1563    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.9241   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375   -0.5448   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    0.7625    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.3487   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.8321    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410    0.8815    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.7664   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.3130   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032   -0.9617    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.1556   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.4412    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -1.1323   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.8173   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.4035   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -1.3427   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.1090    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.6271    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.4517    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    1.0497   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.1816   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -1.8556    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    1.1331   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    0.6650    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    1.4471    0.5298 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  1  0
  9 10  1  0
  9 11  2  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
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
M  END
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3D SDF for HMDB0031409 (2-Decanone)


  Mrv1652303202019022D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  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  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031409

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(C)=O

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

> <INCHI_KEY>
ZAJNGDIORYACQU-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.55304765203089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decan-2-one

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.4742276453333334

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069639

> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.4277

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-decanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031409 (2-Decanone)

HMDB0031409
     RDKit          3D
2-Decanone
 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.4993    1.1672    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589   -0.0646    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.2542   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -0.8781   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -0.5057   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.2149    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    0.1563    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.9241   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375   -0.5448   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    0.7625    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.3487   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.8321    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410    0.8815    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    1.7664   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2699   -0.3130   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032   -0.9617    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.1556   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    0.4412    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -1.1323   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -1.8173   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.4035   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -1.3427   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.1090    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.6271    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.4517    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    1.0497   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.1816   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -1.8556    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    1.1331   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    0.6650    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    1.4471    0.5298 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  1  0
  9 10  1  0
  9 11  2  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
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
M  END
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PDB for HMDB0031409 (2-Decanone)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    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 HMDB0031409 (2-Decanone)

COMPND    HMDB0031409
HETATM    1  C1  UNL     1      -4.499   1.167   0.689  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.859  -0.065   0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.362   0.254  -0.019  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.599  -0.878  -0.604  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.141  -0.506  -0.702  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.395  -0.215   0.646  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.851   0.156   0.563  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.697  -0.924  -0.012  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.138  -0.545  -0.069  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.628   0.762   0.404  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.923  -1.349  -0.523  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.760   1.832   1.183  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.241   0.881   1.479  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.986   1.766  -0.122  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.270  -0.313  -0.914  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.003  -0.962   0.730  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.250   1.156  -0.621  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.045   0.441   1.027  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.928  -1.132  -1.635  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.702  -1.817  -0.012  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.015   0.404  -1.347  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.448  -1.343  -1.140  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.225  -1.109   1.284  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.095   0.627   1.184  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.223   0.452   1.567  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.894   1.050  -0.128  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.416  -1.182  -1.062  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.540  -1.856   0.575  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.364   1.133  -0.352  1.00  0.00           H  
HETATM   30  H19 UNL     1       5.228   0.665   1.352  1.00  0.00           H  
HETATM   31  H20 UNL     1       3.782   1.447   0.530  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   27   28
CONECT    9   10   11   11
CONECT   10   29   30   31
END
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SMILES for HMDB0031409 (2-Decanone)

CCCCCCCCC(C)=O
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INCHI for HMDB0031409 (2-Decanone)

InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl N-octyl ketoneChEBI
Methyl octyl ketoneChEBI
N-C8H17COCH3ChEBI
Octyl methyl ketoneChEBI
Decan-2-oneHMDB
Decanedioic acid, monoethyl esterHMDB
2-DecanoneChEBI
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Namedecan-2-one
Traditional Name2-decanone
CAS Registry Number693-54-9
SMILES
CCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
InChI KeyZAJNGDIORYACQU-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 effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point14 °CNot Available
Boiling Point210.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.077 mg/mL at 25 °CNot Available
LogP3.73Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.038 g/LALOGPS
logP3.63ALOGPS
logP3.47ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.43 m³·mol⁻¹ChemAxon
Polarizability20.55 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]+139.21231661259
DarkChem[M-H]-136.65331661259
DeepCCS[M+H]+146.12230932474
DeepCCS[M-H]-143.22230932474
DeepCCS[M-2H]-180.15830932474
DeepCCS[M+Na]+155.21830932474
AllCCS[M+H]+141.032859911
AllCCS[M+H-H2O]+137.032859911
AllCCS[M+NH4]+144.732859911
AllCCS[M+Na]+145.832859911
AllCCS[M-H]-142.932859911
AllCCS[M+Na-2H]-144.932859911
AllCCS[M+HCOO]-147.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.41 minutes32390414
Predicted by Siyang on May 30, 202218.0914 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.56 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2287.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid613.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid227.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid388.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid739.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid739.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1612.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid479.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1494.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid551.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid456.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate587.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA547.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-DecanoneCCCCCCCCC(C)=O1488.4Standard polar33892256
2-DecanoneCCCCCCCCC(C)=O1169.0Standard non polar33892256
2-DecanoneCCCCCCCCC(C)=O1191.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Decanone,1TMS,isomer #1CCCCCCCC=C(C)O[Si](C)(C)C1377.4Semi standard non polar33892256
2-Decanone,1TMS,isomer #1CCCCCCCC=C(C)O[Si](C)(C)C1343.2Standard non polar33892256
2-Decanone,1TMS,isomer #2C=C(CCCCCCCC)O[Si](C)(C)C1343.9Semi standard non polar33892256
2-Decanone,1TMS,isomer #2C=C(CCCCCCCC)O[Si](C)(C)C1348.2Standard non polar33892256
2-Decanone,1TBDMS,isomer #1CCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C1597.3Semi standard non polar33892256
2-Decanone,1TBDMS,isomer #1CCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C1529.2Standard non polar33892256
2-Decanone,1TBDMS,isomer #2C=C(CCCCCCCC)O[Si](C)(C)C(C)(C)C1553.8Semi standard non polar33892256
2-Decanone,1TBDMS,isomer #2C=C(CCCCCCCC)O[Si](C)(C)C(C)(C)C1533.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Decanone EI-B (Non-derivatized)splash10-0a4l-9000000000-19def653e5bb9fe848062017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Decanone EI-B (Non-derivatized)splash10-0a4l-9000000000-19def653e5bb9fe848062018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Decanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-23bdc1d44eec062c68fb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Decanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-3cfb3d0c237791cbce2a2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 10V, Positive-QTOFsplash10-0a4r-0900000000-721680b316eacc1ff3fd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 20V, Positive-QTOFsplash10-052r-8900000000-6ae362282a577df917d32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 40V, Positive-QTOFsplash10-052f-9000000000-a4c76405ce0c4f60b4c82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 10V, Negative-QTOFsplash10-0a4i-0900000000-1f9fc80a0eebe31f13f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 20V, Negative-QTOFsplash10-0a4i-2900000000-7d96fd749bce166faa552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 40V, Negative-QTOFsplash10-0a4r-9200000000-8418a99e41666c4ac8ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 10V, Negative-QTOFsplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 20V, Negative-QTOFsplash10-0a4i-0900000000-c0f21b08bc5ce30b8ec12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 40V, Negative-QTOFsplash10-052f-9000000000-6dd39f7eb4d1468d62d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 10V, Positive-QTOFsplash10-0aor-9100000000-944f8ef456819ebc5d212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 20V, Positive-QTOFsplash10-0aou-9000000000-73704d49f59f25e7e1902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Decanone 40V, Positive-QTOFsplash10-0006-9000000000-3863abf647177cdc1deb2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-31186.300 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected and Quantified0-49211.213 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
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 ]
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 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003484
KNApSAcK IDC00034760
Chemspider ID12218
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12741
PDB IDNot Available
ChEBI ID77929
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1047071
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.. .