Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:10:59 UTC

Update Date

2021-09-26 22:50:33 UTC

HMDB ID

HMDB0243496

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Camphorsulfonic acid

Description

Camphorsulfonic acid, also known as 10-CSA or camphersulfosaeure, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on Camphorsulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Camphorsulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Camphorsulfonic 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

HMDB0243496
     RDKit          3D
Camphorsulfonic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.6192   -0.3633    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.3413    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.8112    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -0.1289   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    0.5604   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    0.3386   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.2146   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    0.1466    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -0.4363    0.4355 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.4602    0.0709   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.9327    0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    0.1282    1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -1.6259   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.6037    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.6092   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.7568    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    0.3883    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -1.1659    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    2.0592    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    2.2112   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    2.3633    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.0224   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.6608   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.1281   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    1.2507   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.4720   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -0.1315    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    1.2767    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.9049    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -2.2501   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -1.9719   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  7  2  1  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
M  END

  Mrv1572004191603212D          

 15 16  0  0  0  0            999 V2000
    0.3890   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    3.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064    3.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    2.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    2.5741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243496

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)

> <INCHI_KEY>
MIOPJNTWMNEORI-UHFFFAOYSA-N

> <FORMULA>
C10H16O4S

> <MOLECULAR_WEIGHT>
232.29

> <EXACT_MASS>
232.076930169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.881784293335777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.9826071506666663

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.809984326515119

> <JCHEM_PKA_STRONGEST_BASIC>
-7.515775717001278

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
54.660700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camphorsulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243496
     RDKit          3D
Camphorsulfonic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.6192   -0.3633    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.3413    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.8112    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -0.1289   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    0.5604   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    0.3386   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.2146   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    0.1466    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -0.4363    0.4355 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.4602    0.0709   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.9327    0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    0.1282    1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -1.6259   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.6037    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.6092   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.7568    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    0.3883    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -1.1659    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    2.0592    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    2.2112   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    2.3633    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.0224   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.6608   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.1281   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    1.2507   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.4720   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -0.1315    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    1.2767    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.9049    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -2.2501   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -1.9719   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  7  2  1  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       0.726  -1.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.686   1.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.228  -0.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.228   1.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.896  -0.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.644   3.606   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.562  -1.165   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.896   1.145   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.947   0.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.562   1.915   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.362   1.833   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.483   5.944   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.692   5.842   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.586   3.769   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       0.553   4.805   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    7    8                                                       
CONECT    6   10   15                                                       
CONECT    7    3    5    9                                                  
CONECT    8    5   10   11                                                  
CONECT    9    1    2    7   10                                             
CONECT   10    4    6    8    9                                             
CONECT   11    8                                                            
CONECT   12   15                                                            
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15    6   12   13   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0243496
HETATM    1  C1  UNL     1      -1.619  -0.363   1.599  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.088   0.341   0.401  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.983   1.811   0.515  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.832  -0.129  -0.842  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.055   0.560  -1.911  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.377   0.339  -1.453  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.280  -0.215  -0.039  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.370   0.147   0.848  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.962  -0.436   0.435  1.00  0.00           S  
HETATM   10  O1  UNL     1       3.460   0.071  -0.883  1.00  0.00           O  
HETATM   11  O2  UNL     1       3.051  -1.933   0.472  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.034   0.128   1.630  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.088  -1.626  -0.169  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.517  -2.604   0.180  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.414  -1.609  -0.846  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.820  -0.757   2.258  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.185   0.388   2.221  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.316  -1.166   1.341  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.731   2.059   1.571  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.117   2.211  -0.090  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.916   2.363   0.287  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.889   0.022  -0.821  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.205   1.661  -1.917  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.238   0.128  -2.919  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.983   1.251  -1.514  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.784  -0.472  -2.124  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.161  -0.131   1.903  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.431   1.277   0.877  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.546   0.905   1.277  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.159  -2.250  -0.380  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.302  -1.972  -1.909  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    7
CONECT    3   19   20   21
CONECT    4    5   15   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   13
CONECT    8    9   27   28
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   29
CONECT   13   14   14   15
CONECT   15   30   31
END

HMDB0243496
     RDKit          3D
Camphorsulfonic acid
 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.6192   -0.3633    1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    0.3413    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.8112    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -0.1289   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    0.5604   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    0.3386   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.2146   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704    0.1466    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620   -0.4363    0.4355 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.4602    0.0709   -0.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.9327    0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    0.1282    1.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -1.6259   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.6037    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139   -1.6092   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.7568    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    0.3883    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -1.1659    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    2.0592    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    2.2112   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    2.3633    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.0224   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2047    1.6608   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    0.1281   -2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    1.2507   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7837   -0.4720   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -0.1315    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    1.2767    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.9049    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -2.2501   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -1.9719   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  7  2  1  0
 15  4  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
  8 28  1  0
 12 29  1  0
 15 30  1  0
 15 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
10-CSA	ChEBI
2-Oxobornane-10-sulphonic acid	ChEBI
Camphersulfosaeure	ChEBI
CSA	ChEBI
Reychler's acid	ChEBI
2-Oxobornane-10-sulfonate	Generator
2-Oxobornane-10-sulfonic acid	Generator
2-Oxobornane-10-sulphonate	Generator
Camphersulphosaeure	Generator
Camphorsulfonate	Generator
Camphorsulphonate	Generator
Camphorsulphonic acid	Generator
(7,7-Dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulfonate	HMDB
(7,7-Dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulphonate	HMDB
(7,7-Dimethyl-3-oxo-4-bicyclo[2.2.1]heptanyl)methanesulphonic acid	HMDB
10-Camphorsulfonic acid, (1S,4R)-(+)-isomer	HMDB
10-Camphorsulfonic acid, ammonium salt	HMDB
10-Camphorsulfonic acid, sodium salt	HMDB
10-Camphorsulfonic acid, piperazine salt	HMDB
10-Camphorsulfonic acid, calcium salt	HMDB
Solucampher	HMDB
10-Camphorsulfonic acid, (+-)-isomer	HMDB
10-Camphorsulfonic acid, (1R)-isomer	HMDB
10-Camphorsulfonic acid, aluminum salt	HMDB
10-Camphorsulfonic acid, bismuth (3+) salt	HMDB
10-Camphorsulfonic acid	HMDB

Chemical Formula

C₁₀H₁₆O₄S

Average Molecular Weight

232.29

Monoisotopic Molecular Weight

232.076930169

IUPAC Name

{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid

Traditional Name

camphorsulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2

InChI Identifier

InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)

InChI Key

MIOPJNTWMNEORI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Bornane monoterpenoid
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

organosulfonic acid (CHEBI:55379 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.53	ALOGPS
logP	0.98	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-0.81	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.66 m³·mol⁻¹	ChemAxon
Polarizability	22.88 Å³	ChemAxon
Number of Rings	2	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]+	151.86	30932474
DeepCCS	[M-H]-	149.502	30932474
DeepCCS	[M-2H]-	183.049	30932474
DeepCCS	[M+Na]+	157.953	30932474
AllCCS	[M+H]+	149.8	32859911
AllCCS	[M+H-H2O]+	146.2	32859911
AllCCS	[M+NH4]+	153.1	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	148.4	32859911
AllCCS	[M+Na-2H]-	148.9	32859911
AllCCS	[M+HCOO]-	149.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camphorsulfonic acid	CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2	2990.7	Standard polar	33892256
Camphorsulfonic acid	CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2	1517.4	Standard non polar	33892256
Camphorsulfonic acid	CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2	1867.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camphorsulfonic acid,1TMS,isomer #1	CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C)C(=O)C2	1943.5	Semi standard non polar	33892256
Camphorsulfonic acid,1TMS,isomer #1	CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C)C(=O)C2	1883.3	Standard non polar	33892256
Camphorsulfonic acid,1TMS,isomer #1	CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C)C(=O)C2	2231.6	Standard polar	33892256
Camphorsulfonic acid,1TMS,isomer #2	CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O)CC2	1970.5	Semi standard non polar	33892256
Camphorsulfonic acid,1TMS,isomer #2	CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O)CC2	1789.2	Standard non polar	33892256
Camphorsulfonic acid,1TMS,isomer #2	CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O)CC2	2272.0	Standard polar	33892256
Camphorsulfonic acid,2TMS,isomer #1	CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C)CC2	2007.6	Semi standard non polar	33892256
Camphorsulfonic acid,2TMS,isomer #1	CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C)CC2	2007.3	Standard non polar	33892256
Camphorsulfonic acid,2TMS,isomer #1	CC1(C)C2C=C(O[Si](C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C)CC2	2227.3	Standard polar	33892256
Camphorsulfonic acid,1TBDMS,isomer #1	CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2	2183.4	Semi standard non polar	33892256
Camphorsulfonic acid,1TBDMS,isomer #1	CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2	2189.0	Standard non polar	33892256
Camphorsulfonic acid,1TBDMS,isomer #1	CC1(C)C2CCC1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(=O)C2	2335.0	Standard polar	33892256
Camphorsulfonic acid,1TBDMS,isomer #2	CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O)CC2	2233.7	Semi standard non polar	33892256
Camphorsulfonic acid,1TBDMS,isomer #2	CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O)CC2	2055.3	Standard non polar	33892256
Camphorsulfonic acid,1TBDMS,isomer #2	CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O)CC2	2389.3	Standard polar	33892256
Camphorsulfonic acid,2TBDMS,isomer #1	CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC2	2474.3	Semi standard non polar	33892256
Camphorsulfonic acid,2TBDMS,isomer #1	CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC2	2536.0	Standard non polar	33892256
Camphorsulfonic acid,2TBDMS,isomer #1	CC1(C)C2C=C(O[Si](C)(C)C(C)(C)C)C1(CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC2	2429.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Camphorsulfonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pl-9520000000-779c406609614bf0739e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camphorsulfonic 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 - Camphorsulfonic acid 10V, Positive-QTOF	splash10-001i-0190000000-51a0f6504b3773b070ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 20V, Positive-QTOF	splash10-0udi-0920000000-5b96c6d7d6481085ffb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 40V, Positive-QTOF	splash10-0kg9-2900000000-e3cabba80830a91d8b43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 10V, Negative-QTOF	splash10-001i-4090000000-e390387f27d0bfd928a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 20V, Negative-QTOF	splash10-001i-9380000000-332251b7e473a8cbe97e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 40V, Negative-QTOF	splash10-001i-9400000000-3b8fae59ee91a04058e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 10V, Positive-QTOF	splash10-00lr-0490000000-54a88db11810989abb1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 20V, Positive-QTOF	splash10-052f-4920000000-8f8d74e1ffdd65d6a71e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 40V, Positive-QTOF	splash10-05iv-9610000000-36354adaa2150b1cc31e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 10V, Negative-QTOF	splash10-001i-0090000000-85a25802415f36f716be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 20V, Negative-QTOF	splash10-0019-0930000000-00357b9c757c88e8a28d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camphorsulfonic acid 40V, Negative-QTOF	splash10-001i-9040000000-51de437b0fbcfbe007d1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

17438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Camphorsulfonic acid

METLIN ID

Not Available

PubChem Compound

18462

PDB ID

Not Available

ChEBI ID

55379

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 Camphorsulfonic acid (HMDB0243496)

MOL for HMDB0243496 (Camphorsulfonic acid)

3D MOL for HMDB0243496 (Camphorsulfonic acid)

3D SDF for HMDB0243496 (Camphorsulfonic acid)

3D-SDF for HMDB0243496 (Camphorsulfonic acid)

PDB for HMDB0243496 (Camphorsulfonic acid)

3D PDB for HMDB0243496 (Camphorsulfonic acid)

SMILES for HMDB0243496 (Camphorsulfonic acid)

INCHI for HMDB0243496 (Camphorsulfonic acid)

Structure for HMDB0243496 (Camphorsulfonic acid)

3D Structure for HMDB0243496 (Camphorsulfonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra