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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 02:49:01 UTC

Update Date

2021-09-23 02:49:02 UTC

HMDB ID

HMDB0301824

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isoketocamphoric acid

Description

Isoketocamphoric acid, also known as isoketocamphate, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Isoketocamphoric acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Isoketocamphoric acid can be found in common sage, which makes isoketocamphoric acid a potential biomarker for the consumption of this food product.

Structure

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

HMDB0301824
     RDKit          3D
Isoketocamphoric acid
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.7972   -0.0039    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.5301    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    1.6721    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -0.1374   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.4912   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.6120   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -0.2335   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.0819   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.0313    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    1.9151    1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    3.3308    0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.1533    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -1.3174    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.8876   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -2.0357    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.0775    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -1.0325    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.5869    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -1.8861   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -2.1919    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.2507   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    0.4209   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.2751   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.6804   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -0.7443   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    1.5730   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    0.9433   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    3.6531    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -0.8574    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -2.1717    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.9890    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 15 31  1  0
M  END


  Mrv0541 02241212232D          

 15 14  0  0  0  0            999 V2000
   -2.7107    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  3  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301824

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O5/c1-6(11)10(2,3)7(4-8(12)13)5-9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)

> <INCHI_KEY>
WLXCRBOZJKAXCC-UHFFFAOYSA-N

> <FORMULA>
C10H16O5

> <MOLECULAR_WEIGHT>
216.231

> <EXACT_MASS>
216.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.06648392037681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methyl-3-oxobutan-2-yl)pentanedioic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.8860577970000001

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.717963256386435

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.999447282144846

> <JCHEM_PKA_STRONGEST_BASIC>
-7.406412172438939

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
51.5796

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-methyl-3-oxobutan-2-yl)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301824
     RDKit          3D
Isoketocamphoric acid
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.7972   -0.0039    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.5301    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    1.6721    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -0.1374   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.4912   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.6120   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -0.2335   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.0819   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.0313    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    1.9151    1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    3.3308    0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.1533    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -1.3174    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.8876   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -2.0357    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.0775    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -1.0325    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.5869    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -1.8861   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -2.1919    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.2507   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    0.4209   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.2751   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.6804   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -0.7443   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    1.5730   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    0.9433   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    3.6531    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -0.8574    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -2.1717    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.9890    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.060   3.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.394   2.475   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.060   0.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.726   0.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.726   2.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.393   0.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.059   0.935   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.059   2.475   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.060  -1.375   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.726  -2.145   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.060   4.785   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.393   3.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.658   3.963   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.275   0.165   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.394  -2.145   0.000  0.00  0.00           O+0
CONECT    1    2    5   11                                                  
CONECT    2    1                                                            
CONECT    3    4    9                                                       
CONECT    4    5    6    3                                                  
CONECT    5    1    4   12   13                                             
CONECT    6    7    4                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7                                                            
CONECT    9    3   10   15                                                  
CONECT   10    9                                                            
CONECT   11    1                                                            
CONECT   12    5                                                            
CONECT   13    5                                                            
CONECT   14    7                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0301824
HETATM    1  C1  UNL     1      -1.797  -0.004   2.054  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.652   0.530   0.664  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.127   1.672   0.496  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.042  -0.137  -0.444  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.707  -1.491  -0.675  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.455   0.612  -1.763  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.449  -0.234  -0.609  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.119   1.082  -0.737  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.084   2.031   0.354  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.675   1.915   1.521  1.00  0.00           O  
HETATM   11  O3  UNL     1       1.597   3.331   0.085  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.076  -1.153   0.379  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.528  -1.317   0.220  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.237  -0.888  -0.707  1.00  0.00           O  
HETATM   15  O5  UNL     1       3.271  -2.036   1.194  1.00  0.00           O  
HETATM   16  H1  UNL     1      -0.914   0.077   2.679  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.234  -1.033   2.007  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.587   0.587   2.610  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.385  -1.886  -1.651  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.559  -2.192   0.139  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.813  -1.251  -0.716  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.516   0.421  -1.947  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.840   0.275  -2.590  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.341   1.680  -1.491  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.577  -0.744  -1.612  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.704   1.573  -1.700  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.179   0.943  -1.024  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.424   3.653   0.577  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.852  -0.857   1.434  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.642  -2.172   0.229  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.553  -2.989   1.025  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5    6    7
CONECT    5   19   20   21
CONECT    6   22   23   24
CONECT    7    8   12   25
CONECT    8    9   26   27
CONECT    9   10   10   11
CONECT   11   28
CONECT   12   13   29   30
CONECT   13   14   14   15
CONECT   15   31
END

HMDB0301824
     RDKit          3D
Isoketocamphoric acid
 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.7972   -0.0039    2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.5301    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    1.6721    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -0.1374   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071   -1.4912   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    0.6120   -1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -0.2335   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.0819   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    2.0313    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    1.9151    1.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    3.3308    0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -1.1533    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -1.3174    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.8876   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -2.0357    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.0775    2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -1.0325    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.5869    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -1.8861   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -2.1919    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -1.2507   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    0.4209   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.2751   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.6804   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -0.7443   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    1.5730   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    0.9433   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    3.6531    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -0.8574    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424   -2.1717    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.9890    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Methyl-3-oxobutan-2-yl)pentanedioate	Generator
Isoketocamphate	Generator
Isoketocamphic acid	Generator

Chemical Formula

C₁₀H₁₆O₅

Average Molecular Weight

216.231

Monoisotopic Molecular Weight

216.099773622

IUPAC Name

3-(2-methyl-3-oxobutan-2-yl)pentanedioic acid

Traditional Name

3-(2-methyl-3-oxobutan-2-yl)pentanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H16O5/c1-6(11)10(2,3)7(4-8(12)13)5-9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)

InChI Key

WLXCRBOZJKAXCC-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
Methyl-branched fatty acid
Branched fatty acid
Dicarboxylic acid or derivatives
Ketone
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common sage (FooDB: FOOD00165)

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	0.75	ALOGPS
logP	0.89	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.58 m³·mol⁻¹	ChemAxon
Polarizability	21.07 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
AllCCS	[M+H]+	148.771	32859911
AllCCS	[M+H-H2O]+	145.27	32859911
AllCCS	[M+Na]+	152.957	32859911
AllCCS	[M+NH4]+	152.022	32859911
AllCCS	[M-H]-	147.508	32859911
AllCCS	[M+Na-2H]-	148.595	32859911
AllCCS	[M+HCOO]-	149.874	32859911
DeepCCS	[M+H]+	143.01	30932474
DeepCCS	[M-H]-	140.652	30932474
DeepCCS	[M-2H]-	175.961	30932474
DeepCCS	[M+Na]+	150.63	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoketocamphoric acid,3TMS,isomer #1	C=C(O[Si](C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	1814.2	Semi standard non polar	33892256
Isoketocamphoric acid,3TMS,isomer #1	C=C(O[Si](C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	1801.0	Standard non polar	33892256
Isoketocamphoric acid,3TMS,isomer #1	C=C(O[Si](C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	1891.0	Standard polar	33892256
Isoketocamphoric acid,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	2501.4	Semi standard non polar	33892256
Isoketocamphoric acid,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	2387.8	Standard non polar	33892256
Isoketocamphoric acid,3TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	2302.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 10V, Positive-QTOF	splash10-014j-0940000000-b95ef40b5bbaf83c9e6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 20V, Positive-QTOF	splash10-0kmj-1900000000-ff32d8ad915dc8571588	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 40V, Positive-QTOF	splash10-03dr-2900000000-952356eca808d3e4e81e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 10V, Negative-QTOF	splash10-014i-0790000000-1d401d0a0e3e2887800b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 20V, Negative-QTOF	splash10-01b9-4940000000-e657b634a882f94c655a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 40V, Negative-QTOF	splash10-0a4i-9400000000-f1e1b803b677250a440d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 10V, Positive-QTOF	splash10-0ckj-0910000000-4ecdd8f6443713776390	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 20V, Positive-QTOF	splash10-014l-9100000000-a805e04a19ab837732c4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 40V, Positive-QTOF	splash10-00kg-9000000000-0c0c66535ef2d25c56c3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 10V, Negative-QTOF	splash10-014i-0090000000-3f37a3601d12de5b494e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 20V, Negative-QTOF	splash10-056r-1900000000-a39202c00d247e88df58	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoketocamphoric acid 40V, Negative-QTOF	splash10-0a4l-9400000000-5321a732fe6b98199acf	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001464

KNApSAcK ID

C00000847

Chemspider ID

59696650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Isoketocamphoric acid (HMDB0301824)

MOL for HMDB0301824 (Isoketocamphoric acid)

3D MOL for HMDB0301824 (Isoketocamphoric acid)

3D SDF for HMDB0301824 (Isoketocamphoric acid)

3D-SDF for HMDB0301824 (Isoketocamphoric acid)

PDB for HMDB0301824 (Isoketocamphoric acid)

3D PDB for HMDB0301824 (Isoketocamphoric acid)

SMILES for HMDB0301824 (Isoketocamphoric acid)

INCHI for HMDB0301824 (Isoketocamphoric acid)

Structure for HMDB0301824 (Isoketocamphoric acid)

3D Structure for HMDB0301824 (Isoketocamphoric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra