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Showing metabocard for Arundic acid (HMDB0248629)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:03:37 UTC
Update Date2021-09-26 22:59:00 UTC
HMDB IDHMDB0248629
Secondary Accession NumbersNone
Metabolite Identification
Common NameArundic acid
Description2-propyloctanoic 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-propyloctanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arundic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arundic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248629 (Arundic acid)


  Mrv1652309112104032D          

 13 12  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
    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
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248629 (Arundic acid)

HMDB0248629
     RDKit          3D
Arundic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.5230    0.8445   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.9787    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -0.2752    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -1.4117    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -1.3380    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -0.3898   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -0.5552   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.3403   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    0.1901   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    0.4706   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.0959    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -0.8351    1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.1919    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.7508   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    1.7534   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.0317   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    1.5781    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.6488    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.0205    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -0.6132    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -1.8726   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.2649    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3908    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -1.1703    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.6569   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.6414   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.6128   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.4111   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    0.1385   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -0.8678   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.8580   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113    0.9351   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -0.4919    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.1188    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    2.0032    0.8556 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
  7 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 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
 10 33  1  0
 10 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0248629 (Arundic acid)


  Mrv1652309112104032D          

 13 12  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
    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
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248629

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(CCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)

> <INCHI_KEY>
YCYMCMYLORLIJX-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.295

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.233192226835136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propyloctanoic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.1321570659999995

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.235131420133187

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.052099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propyloctanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248629 (Arundic acid)

HMDB0248629
     RDKit          3D
Arundic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    3.5230    0.8445   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.9787    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -0.2752    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -1.4117    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647   -1.3380    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -0.3898   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -0.5552   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.3403   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    0.1901   -1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    0.4706   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -0.0959    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -0.8351    1.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.1919    1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.7508   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    1.7534   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.0317   -1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    1.5781    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.6488    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    0.0205    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -0.6132    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -1.8726   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.2649    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.3908    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -1.1703    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.6569   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.6414   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.6128   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.4111   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852    0.1385   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -0.8678   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.8580   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113    0.9351   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -0.4919    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.1188    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    2.0032    0.8556 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
  7 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 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
 10 33  1  0
 10 34  1  0
 13 35  1  0
M  END
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PDB for HMDB0248629 (Arundic acid)

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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.598   1.691   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+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   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0248629 (Arundic acid)

COMPND    HMDB0248629
HETATM    1  C1  UNL     1       3.523   0.845  -0.935  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.074   0.979   0.493  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.026  -0.275   1.264  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.222  -1.412   0.821  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.765  -1.338   0.658  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.216  -0.390  -0.366  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.329  -0.555  -0.344  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.972   0.340  -1.323  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.448   0.190  -1.378  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.227   0.471  -0.147  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.661  -0.096   1.052  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.281  -0.835   1.826  1.00  0.00           O  
HETATM   13  O2  UNL     1      -1.213   1.192   1.370  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.625   0.751  -1.020  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.234   1.753  -1.505  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.080  -0.032  -1.450  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.961   1.578   0.968  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.236   1.649   0.669  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.674   0.020   2.315  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.087  -0.613   1.467  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.663  -1.873  -0.125  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.430  -2.265   1.566  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.387  -2.391   0.411  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.229  -1.170   1.657  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.531  -0.657  -1.377  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.450   0.641  -0.109  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.514  -1.613  -0.511  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.751   1.411  -1.081  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.485   0.138  -2.320  1.00  0.00           H  
HETATM   30  H17 UNL     1      -3.723  -0.868  -1.705  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.832   0.858  -2.201  1.00  0.00           H  
HETATM   32  H19 UNL     1      -5.211   0.935  -0.453  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.518  -0.492   0.359  1.00  0.00           H  
HETATM   34  H21 UNL     1      -3.764   1.119   0.599  1.00  0.00           H  
HETATM   35  H22 UNL     1      -1.483   2.003   0.856  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   11   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   32   33   34
CONECT   11   12   12   13
CONECT   13   35
END
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SMILES for HMDB0248629 (Arundic acid)

CCCCCCC(CCC)C(O)=O
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INCHI for HMDB0248629 (Arundic acid)

InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-PropyloctanoateGenerator
ArundateGenerator
Chemical FormulaC11H22O2
Average Molecular Weight186.295
Monoisotopic Molecular Weight186.161979948
IUPAC Name2-propyloctanoic acid
Traditional Name2-propyloctanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC(CCC)C(O)=O
InChI Identifier
InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChI KeyYCYMCMYLORLIJX-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP3.94ALOGPS
logP4.13ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)5.24ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.05 m³·mol⁻¹ChemAxon
Polarizability23.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.27730932474
DeepCCS[M-H]-142.4130932474
DeepCCS[M-2H]-179.88330932474
DeepCCS[M+Na]+155.21130932474
AllCCS[M+H]+149.632859911
AllCCS[M+H-H2O]+145.832859911
AllCCS[M+NH4]+153.132859911
AllCCS[M+Na]+154.132859911
AllCCS[M-H]-150.332859911
AllCCS[M+Na-2H]-151.932859911
AllCCS[M+HCOO]-153.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Arundic acidCCCCCCC(CCC)C(O)=O2262.4Standard polar33892256
Arundic acidCCCCCCC(CCC)C(O)=O1369.3Standard non polar33892256
Arundic acidCCCCCCC(CCC)C(O)=O1375.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Arundic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-91f73eb692e16b15bd972021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arundic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arundic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arundic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arundic acid 10V, Positive-QTOFsplash10-0076-9200000000-8f4ebf32c435197a0b4d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arundic acid 20V, Positive-QTOFsplash10-052f-9000000000-19d73e6fda101df712be2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arundic acid 40V, Positive-QTOFsplash10-0a4l-9000000000-d9ce9d005444074f7b4d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arundic acid 10V, Negative-QTOFsplash10-000i-0900000000-1d1d4e785d40d3c134c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arundic acid 20V, Negative-QTOFsplash10-000i-0900000000-21fec3ab8a6ed79e02de2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arundic acid 40V, Negative-QTOFsplash10-0006-9500000000-ceb192722b90fede030c2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID480753
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound552716
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 References
  1. 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 ]