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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
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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
Predicted Chromatographic Properties
Spectra
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.. .