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Showing metabocard for Nonyl cyclopropane (HMDB0094666)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:14:58 UTC
Update Date2022-03-07 03:18:00 UTC
HMDB IDHMDB0094666
Secondary Accession Numbers
  • HMDB94666
Metabolite Identification
Common NameNonyl cyclopropane
Descriptionnonylcyclopropane belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). nonylcyclopropane is possibly neutral.
Structure
Data?1563871215
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0094666 (Nonyl cyclopropane)

  Mrv1533004201505372D          

 12 12  0  0  0  0            999 V2000
    3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0094666 (Nonyl cyclopropane)

HMDB0094666
     RDKit          3D
Nonyl cyclopropane
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.4033    0.9929    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    1.0315   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.0121   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -0.0074   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.1130    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.1115    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -1.2452   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.2378   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.0216   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -0.1413   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.3139    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.9187    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.0207    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.0905    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.8640    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.8638   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    2.0596   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.0337   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.0498   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.8714   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.9138   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.7793    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.0677    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.0975    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.8441    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.2384    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.1169   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -1.4673    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.0976   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.0979   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.8958    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -0.7490   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928   -1.1255    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.1481    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.9840   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.8844    0.5277 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
 10 11  1  0
 11 12  1  0
 12 10  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END
Download

3D SDF for HMDB0094666 (Nonyl cyclopropane)

  Mrv1533004201505372D          

 12 12  0  0  0  0            999 V2000
    3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094666

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H24/c1-2-3-4-5-6-7-8-9-12-10-11-12/h12H,2-11H2,1H3

> <INCHI_KEY>
DTLFSMAJSOYMCO-UHFFFAOYSA-N

> <FORMULA>
C12H24

> <MOLECULAR_WEIGHT>
168.324

> <EXACT_MASS>
168.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.78785845176525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
nonylcyclopropane

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
5.177274411333334

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
55.1596

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonylcyclopropane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0094666 (Nonyl cyclopropane)

HMDB0094666
     RDKit          3D
Nonyl cyclopropane
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.4033    0.9929    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    1.0315   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.0121   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -0.0074   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.1130    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.1115    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -1.2452   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.2378   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    0.0216   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -0.1413   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.3139    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    0.9187    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.0207    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    1.0905    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    1.8640    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.8638   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    2.0596   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    0.0337   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -1.0498   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.8714   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -0.9138   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    0.7793    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -1.0677    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.0975    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.8441    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1502   -2.2384    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.1169   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -1.4673    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.0976   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489    0.0979   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.8958    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026   -0.7490   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2928   -1.1255    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -0.1481    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9980    0.9840   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    1.8844    0.5277 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
 10 11  1  0
 11 12  1  0
 12 10  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
M  END
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PDB for HMDB0094666 (Nonyl cyclopropane)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       7.136   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.137   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.471   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.805   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.138   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.472   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.806   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.139   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.679   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.909   2.667   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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    9   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0094666 (Nonyl cyclopropane)

COMPND    HMDB0094666
HETATM    1  C1  UNL     1       4.403   0.993   0.946  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.359   1.031  -0.554  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.490  -0.012  -1.125  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.043  -0.007  -0.835  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.595  -0.113   0.568  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.060  -0.111   0.612  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.528  -1.245  -0.136  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.020  -1.238  -0.034  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.629   0.022  -0.594  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.140  -0.141  -0.428  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.547  -0.314   1.028  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.928   0.919   0.239  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.068   0.021   1.360  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.483   1.090   1.312  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.914   1.864   1.426  1.00  0.00           H  
HETATM   16  H4  UNL     1       5.425   0.864  -0.904  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.137   2.060  -0.932  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.575   0.034  -2.263  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.898  -1.050  -0.875  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.552   0.871  -1.325  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.621  -0.914  -1.385  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.885   0.779   1.186  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.912  -1.068   1.020  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.294  -0.098   1.662  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.292   0.844   0.159  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.150  -2.238   0.177  1.00  0.00           H  
HETATM   27  H15 UNL     1      -0.313  -1.117  -1.239  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.386  -1.467   0.988  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.389  -2.098  -0.667  1.00  0.00           H  
HETATM   30  H18 UNL     1      -2.349   0.098  -1.663  1.00  0.00           H  
HETATM   31  H19 UNL     1      -2.271   0.896   0.002  1.00  0.00           H  
HETATM   32  H20 UNL     1      -4.603  -0.749  -1.204  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.293  -1.125   1.168  1.00  0.00           H  
HETATM   34  H22 UNL     1      -3.806  -0.148   1.819  1.00  0.00           H  
HETATM   35  H23 UNL     1      -5.998   0.984  -0.037  1.00  0.00           H  
HETATM   36  H24 UNL     1      -4.486   1.884   0.528  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   12   32
CONECT   11   12   33   34
CONECT   12   35   36
END
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SMILES for HMDB0094666 (Nonyl cyclopropane)

CCCCCCCCCC1CC1
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INCHI for HMDB0094666 (Nonyl cyclopropane)

InChI=1S/C12H24/c1-2-3-4-5-6-7-8-9-12-10-11-12/h12H,2-11H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H24
Average Molecular Weight168.324
Monoisotopic Molecular Weight168.187800773
IUPAC Namenonylcyclopropane
Traditional Namenonylcyclopropane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCC1CC1
InChI Identifier
InChI=1S/C12H24/c1-2-3-4-5-6-7-8-9-12-10-11-12/h12H,2-11H2,1H3
InChI KeyDTLFSMAJSOYMCO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
PropertyValueSource
logP6.51ALOGPS
logP5.18ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.16 m³·mol⁻¹ChemAxon
Polarizability23.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
Associated Disorders and Diseases
Disease References
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Ulcerative colitis
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522556
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