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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:18 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034491

Secondary Accession Numbers

HMDB34491

Metabolite Identification

Common Name

(±)-Camphoric acid

Description

(±)-Camphoric acid, also known as (±)-camphate, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups (±)-Camphoric acid has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (±)-camphoric acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-Camphoric acid.

Structure

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

HMDB0034491
     RDKit          3D
(±)-Camphoric acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.9328   -0.2286   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.6086    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.0820    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -2.2353    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -0.2515    2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -1.6726   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.9284   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.5259   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    1.1150   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    2.1093   -1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.5795    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.5118    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.1712    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    1.8062    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.0435   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    0.6337   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.0862   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    0.3246    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -2.2626    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -2.3982   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -1.3135   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -1.0028   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    1.0799   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.4116    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    0.0601    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.7811    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    0.9955    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.8314    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.6963    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    1.8659    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 12  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061307502D          

 14 14  0  0  0  0            999 V2000
   -0.8534    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034491

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CCC1(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
LSPHULWDVZXLIL-UHFFFAOYSA-N

> <FORMULA>
C10H16O4

> <MOLECULAR_WEIGHT>
200.2316

> <EXACT_MASS>
200.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.330542386520875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.8114128699999998

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.797892947773181

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0662099202696105

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
49.00950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camphoric acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034491
     RDKit          3D
(±)-Camphoric acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.9328   -0.2286   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.6086    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.0820    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -2.2353    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -0.2515    2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -1.6726   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.9284   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.5259   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    1.1150   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    2.1093   -1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.5795    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.5118    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.1712    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    1.8062    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.0435   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    0.6337   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.0862   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    0.3246    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -2.2626    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -2.3982   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -1.3135   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -1.0028   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    1.0799   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.4116    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    0.0601    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.7811    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    0.9955    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.8314    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.6963    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    1.8659    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 12  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.593   0.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.956   2.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.011  -2.943   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.614   4.689   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.597   2.904   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4    7    9                                                  
CONECT    7    6   11   12                                                  
CONECT    8   10   13   14                                                  
CONECT    9    1    2    6   10                                             
CONECT   10    3    5    8    9                                             
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0034491
HETATM    1  C1  UNL     1      -1.933  -0.229  -0.990  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.887  -0.609   0.031  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.456  -1.082   1.291  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.203  -2.235   1.705  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.283  -0.251   2.038  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.021  -1.673  -0.570  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.961  -0.928  -1.413  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.903   0.526  -0.973  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.230   1.115  -0.851  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.573   2.109  -1.530  1.00  0.00           O  
HETATM   11  O4  UNL     1       3.152   0.579   0.031  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.101   0.512   0.285  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.918   0.171   1.499  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.620   1.806   0.555  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.894  -0.044  -0.471  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.662   0.634  -1.605  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.117  -1.086  -1.695  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.957   0.325   1.563  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.496  -2.263   0.229  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.631  -2.398  -1.134  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.988  -1.313  -1.194  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.773  -1.003  -2.499  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.322   1.080  -1.760  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.435  -0.412   0.007  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.229   0.060   2.362  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.458  -0.781   1.330  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.613   0.996   1.755  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.863   1.831   1.642  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.030   2.696   0.339  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.596   1.866   0.023  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    6   12
CONECT    3    4    4    5
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   12   23
CONECT    9   10   10   11
CONECT   11   24
CONECT   12   13   14
CONECT   13   25   26   27
CONECT   14   28   29   30
END

HMDB0034491
     RDKit          3D
(±)-Camphoric acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.9328   -0.2286   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -0.6086    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.0820    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -2.2353    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828   -0.2515    2.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -1.6726   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.9284   -1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    0.5259   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    1.1150   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    2.1093   -1.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.5795    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    0.5118    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.1712    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196    1.8062    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -0.0435   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    0.6337   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -1.0862   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    0.3246    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -2.2626    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -2.3982   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -1.3135   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -1.0028   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    1.0799   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.4116    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    0.0601    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -0.7811    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    0.9955    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635    1.8314    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    2.6963    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    1.8659    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 12  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
 11 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(±)-camphate	Generator
(±)-camphic acid	Generator
(+/-)-camphoric acid	HMDB
1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic acid	HMDB
1,2,2-Trimethyl-cis-1,3-cyclopentanedicarboxylic acid	HMDB
1,2,2-Trimethylcyclopentane-1,3-dicarboxylic acid	HMDB
Camphoric acid	HMDB
cis-(1)-Camphoric acid	HMDB
D-Camphoric acid	HMDB
dextro-Camphoric acid	HMDB
1,2,2-Trimethylcyclopentane-1,3-dicarboxylate	Generator

Chemical Formula

C₁₀H₁₆O₄

Average Molecular Weight

200.2316

Monoisotopic Molecular Weight

200.104859

IUPAC Name

1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

Traditional Name

camphoric acid

CAS Registry Number

5394-83-2

SMILES

CC1(C)C(CCC1(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)

InChI Key

LSPHULWDVZXLIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034491)

Source

Endogenous

Endogenous (HMDB: HMDB0034491)

Plant

Plant (HMDB: HMDB0034491)

Exogenous

Food

Food (HMDB: HMDB0034491)

Tea

Exogenous (HMDB: HMDB0034491)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0034491)

Role

Biological role

Energy source (HMDB: HMDB0034491)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034491)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 203 °C	Not Available
Boiling Point	311.00 to 312.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.4 mg/mL at 20 °C	Not Available
LogP	1.335 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.81	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.07	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	2	ChemAxon
Refractivity	49.01 m³·mol⁻¹	ChemAxon
Polarizability	20.33 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	144.849	31661259
DarkChem	[M-H]-	138.324	31661259
DeepCCS	[M+H]+	143.107	30932474
DeepCCS	[M-H]-	139.433	30932474
DeepCCS	[M-2H]-	176.703	30932474
DeepCCS	[M+Na]+	152.242	30932474
AllCCS	[M+H]+	143.5	32859911
AllCCS	[M+H-H2O]+	139.7	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	145.2	32859911
AllCCS	[M+Na-2H]-	146.1	32859911
AllCCS	[M+HCOO]-	147.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.09 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5175 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1699.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	296.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	127.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	434.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	510.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	849.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	370.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1196.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	326.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	281.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	75.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-Camphoric acid	CC1(C)C(CCC1(C)C(O)=O)C(O)=O	2556.0	Standard polar	33892256
(??)-Camphoric acid	CC1(C)C(CCC1(C)C(O)=O)C(O)=O	1448.7	Standard non polar	33892256
(??)-Camphoric acid	CC1(C)C(CCC1(C)C(O)=O)C(O)=O	1666.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-Camphoric acid,1TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC(C(=O)O)C1(C)C	1616.4	Semi standard non polar	33892256
(??)-Camphoric acid,1TMS,isomer #2	CC1(C(=O)O)CCC(C(=O)O[Si](C)(C)C)C1(C)C	1641.6	Semi standard non polar	33892256
(??)-Camphoric acid,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC(C(=O)O[Si](C)(C)C)C1(C)C	1639.2	Semi standard non polar	33892256
(??)-Camphoric acid,1TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(C(=O)O)C1(C)C	1891.7	Semi standard non polar	33892256
(??)-Camphoric acid,1TBDMS,isomer #2	CC1(C(=O)O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	1911.4	Semi standard non polar	33892256
(??)-Camphoric acid,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC(C(=O)O[Si](C)(C)C(C)(C)C)C1(C)C	2114.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (±)-Camphoric acid CI-B (Non-derivatized)	splash10-0002-0910000000-4b5734e092d1c0ccfefc	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-Camphoric acid EI-B (Non-derivatized)	splash10-0ap0-9500000000-2870c01c3ad0bda7f8b6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-Camphoric acid CI-B (Non-derivatized)	splash10-0002-0910000000-4b5734e092d1c0ccfefc	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-Camphoric acid EI-B (Non-derivatized)	splash10-0ap0-9500000000-2870c01c3ad0bda7f8b6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Camphoric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfu-7900000000-c997fa27a121ee6aa46f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Camphoric acid GC-MS (2 TMS) - 70eV, Positive	splash10-00bi-9152000000-a2187a9a55be94c6b6d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Camphoric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (±)-Camphoric acid 10V, Positive-QTOF	splash10-0zgi-0940000000-88a53402015e57f79b70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 20V, Positive-QTOF	splash10-0a4i-3900000000-e73e2885f315a741507e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 40V, Positive-QTOF	splash10-0bt9-7900000000-4f41373486dc2c9a051d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 10V, Negative-QTOF	splash10-052b-0900000000-d72cf46d5190829bf54a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 20V, Negative-QTOF	splash10-0a4i-0900000000-182945f2d01d08727e27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 40V, Negative-QTOF	splash10-0bti-4900000000-a80ef0fccb8e1e5fd5da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 10V, Negative-QTOF	splash10-0002-0900000000-fa427eab6ea1e828695b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 20V, Negative-QTOF	splash10-0a4i-0900000000-52b844a98f473ef48966	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 40V, Negative-QTOF	splash10-0002-2900000000-250fe2ee25c8041afcad	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 10V, Positive-QTOF	splash10-0a4i-0920000000-65374e383612cac1acf7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 20V, Positive-QTOF	splash10-0aor-4900000000-12423fdf14e8996b908d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Camphoric acid 40V, Positive-QTOF	splash10-0a4i-9400000000-60f0ee5de3a1bd59595a	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB012984

KNApSAcK ID

Not Available

Chemspider ID

20198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21491

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1389271

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

WULLEN H: [Study of diethanolamine combined with dextrocamphoric acid and with the mono-camphoric ether of p-tolylmethylcarbinol]. J Pharm Belg. 1952 Jul-Aug;7(7-8):354-60. [PubMed:12991202 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-Camphoric acid (HMDB0034491)

MOL for HMDB0034491 ((±)-Camphoric acid)

3D MOL for HMDB0034491 ((±)-Camphoric acid)

3D SDF for HMDB0034491 ((±)-Camphoric acid)

3D-SDF for HMDB0034491 ((±)-Camphoric acid)

PDB for HMDB0034491 ((±)-Camphoric acid)

3D PDB for HMDB0034491 ((±)-Camphoric acid)

SMILES for HMDB0034491 ((±)-Camphoric acid)

INCHI for HMDB0034491 ((±)-Camphoric acid)

Structure for HMDB0034491 ((±)-Camphoric acid)

3D Structure for HMDB0034491 ((±)-Camphoric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra