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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:14:50 UTC

Update Date

2021-09-26 23:09:04 UTC

HMDB ID

HMDB0254798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(5-Fluoropentyl)-2-methylmalonic acid

Description

2-(5-fluoropentyl)-2-methylmalonic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 2-(5-fluoropentyl)-2-methylmalonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(5-fluoropentyl)-2-methylmalonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(5-Fluoropentyl)-2-methylmalonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0254798
     RDKit          3D
2-(5-Fluoropentyl)-2-methylmalonic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.8726   -1.2678   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.2230   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.4753   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -0.3213    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.0380    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.3754   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.0868   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.8762    0.6867 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    0.9847   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.7247   -1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.8113   -1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    0.6285    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    1.1065    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    0.4826    1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.3592   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.6551   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.8682    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    1.5584    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.2153   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -1.4108    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -0.2596    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.5233    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.0708    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.4330   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.3253   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -0.3902   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.9793   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    1.6579   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.3789    1.1996 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
  2  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 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
 11 28  1  0
 14 29  1  0
M  END


  Mrv1652309112116152D          

 14 13  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254798

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCCCF)(C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
BOYGOAXVKOOCKN-UHFFFAOYSA-N

> <FORMULA>
C9H15FO4

> <MOLECULAR_WEIGHT>
206.213

> <EXACT_MASS>
206.095437126

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.021320152960744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-fluoropentyl)-2-methylpropanedioic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
2.0005711293333337

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.265852428658758

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4607123843112744

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
46.703900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-fluoropentyl)-2-methylpropanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254798
     RDKit          3D
2-(5-Fluoropentyl)-2-methylmalonic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.8726   -1.2678   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.2230   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.4753   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -0.3213    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.0380    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.3754   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.0868   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.8762    0.6867 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    0.9847   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.7247   -1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.8113   -1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    0.6285    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    1.1065    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    0.4826    1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.3592   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.6551   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.8682    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    1.5584    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.2153   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -1.4108    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -0.2596    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.5233    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.0708    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.4330   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.3253   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -0.3902   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.9793   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    1.6579   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.3789    1.1996 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
  2  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 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
 11 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   4.056   0.000  0.00  0.00           C+0
HETATM    8  F   UNK     0       6.311   5.596   0.000  0.00  0.00           F+0
HETATM    9  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.357  -1.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0254798
HETATM    1  C1  UNL     1      -1.873  -1.268  -0.409  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.648   0.223  -0.112  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.164   0.475  -0.075  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.551  -0.321   0.964  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.031  -0.038   0.977  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.646  -0.375  -0.351  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.145  -0.087  -0.311  1.00  0.00           C  
HETATM    8  F1  UNL     1       4.675  -0.876   0.687  1.00  0.00           F  
HETATM    9  C8  UNL     1      -2.252   0.985  -1.241  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.537   1.725  -1.921  1.00  0.00           O  
HETATM   11  O2  UNL     1      -3.615   0.811  -1.464  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.358   0.628   1.099  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.754   1.107   2.077  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.726   0.483   1.168  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.807  -1.359  -1.023  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.055  -1.655  -1.050  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.907  -1.868   0.501  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.038   1.558   0.051  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.211   0.215  -1.104  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.440  -1.411   0.674  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.124  -0.260   1.964  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.553  -0.523   1.812  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.146   1.071   1.119  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.459  -1.433  -0.573  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.227   0.325  -1.117  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.530  -0.390  -1.324  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.334   0.979  -0.189  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.190   1.658  -1.405  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.227  -0.379   1.200  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    9   12
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    9   10   10   11
CONECT   11   28
CONECT   12   13   13   14
CONECT   14   29
END

HMDB0254798
     RDKit          3D
2-(5-Fluoropentyl)-2-methylmalonic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.8726   -1.2678   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476    0.2230   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.4753   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -0.3213    0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.0380    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462   -0.3754   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.0868   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.8762    0.6867 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    0.9847   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.7247   -1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.8113   -1.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    0.6285    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    1.1065    2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    0.4826    1.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.3592   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.6551   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.8682    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    1.5584    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114    0.2153   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400   -1.4108    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243   -0.2596    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5534   -0.5233    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    1.0708    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -1.4330   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.3253   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -0.3902   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    0.9793   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    1.6579   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -0.3789    1.1996 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
  2  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 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
 11 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(5-Fluoropentyl)-2-methylmalonate	Generator

Chemical Formula

C₉H₁₅FO₄

Average Molecular Weight

206.213

Monoisotopic Molecular Weight

206.095437126

IUPAC Name

2-(5-fluoropentyl)-2-methylpropanedioic acid

Traditional Name

2-(5-fluoropentyl)-2-methylpropanedioic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCF)(C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H15FO4/c1-9(7(11)12,8(13)14)5-3-2-4-6-10/h2-6H2,1H3,(H,11,12)(H,13,14)

InChI Key

BOYGOAXVKOOCKN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Halogenated fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Carbonyl group
Alkyl halide
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.46	ALOGPS
logP	2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	46.7 m³·mol⁻¹	ChemAxon
Polarizability	20.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	142.45	30932474
DeepCCS	[M-H]-	138.581	30932474
DeepCCS	[M-2H]-	176.326	30932474
DeepCCS	[M+Na]+	151.99	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	143.3	32859911
AllCCS	[M+NH4]+	150.2	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	145.1	32859911
AllCCS	[M+Na-2H]-	146.3	32859911
AllCCS	[M+HCOO]-	147.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(5-Fluoropentyl)-2-methylmalonic acid	CC(CCCCCF)(C(O)=O)C(O)=O	2487.3	Standard polar	33892256
2-(5-Fluoropentyl)-2-methylmalonic acid	CC(CCCCCF)(C(O)=O)C(O)=O	1380.1	Standard non polar	33892256
2-(5-Fluoropentyl)-2-methylmalonic acid	CC(CCCCCF)(C(O)=O)C(O)=O	1544.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9800000000-e3727c8ba42e6ab3a403	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid 10V, Positive-QTOF	splash10-03xr-0910000000-4db7e17d732a72dd643a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid 20V, Positive-QTOF	splash10-052r-9810000000-fb2cf7a213a8dcf5b10f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid 40V, Positive-QTOF	splash10-03dr-9800000000-a3caf0dc29d00020f47d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid 10V, Negative-QTOF	splash10-0a4i-0590000000-ec1534dd4b3d71079641	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid 20V, Negative-QTOF	splash10-0bt9-2930000000-530f6b009a583a5eb412	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(5-Fluoropentyl)-2-methylmalonic acid 40V, Negative-QTOF	splash10-0006-7900000000-fe7dd05228698cbade7c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29212118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57514438

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-(5-Fluoropentyl)-2-methylmalonic acid (HMDB0254798)

MOL for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D MOL for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D SDF for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D-SDF for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

PDB for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D PDB for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

SMILES for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

INCHI for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

Structure for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

3D Structure for HMDB0254798 (2-(5-Fluoropentyl)-2-methylmalonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra