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Showing metabocard for Camphorquinone (HMDB0249577)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 04:05:37 UTC
Update Date2021-09-26 23:00:33 UTC
HMDB IDHMDB0249577
Secondary Accession NumbersNone
Metabolite Identification
Common NameCamphorquinone
Descriptionbornane-2,3-dione, also known as camphoquinone or 2,3-bornanedione, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, bornane-2,3-dione is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on bornane-2,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Camphorquinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Camphorquinone 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 HMDB0249577 (Camphorquinone)

  Mrv1652310031710412D          

 12 13  0  0  0  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.9543    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
  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0249577 (Camphorquinone)

HMDB0249577
     RDKit          3D
Camphorquinone
 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0825    2.1056   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    0.8133   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.1583   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.3374   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -1.3733    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.6485    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -1.2140    2.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.7728    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    1.6881    2.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -0.2953   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.6308   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -0.0840    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    2.9157   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    2.2927   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    2.1347   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    0.3837   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    0.5749   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.6569   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.9142   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.3099    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -0.0103   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -1.6877   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -0.5072   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    0.7651    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.0892    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -1.0247    1.1373 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  2  0
  6  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
  8  2  1  0
 10  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0249577 (Camphorquinone)

  Mrv1652310031710412D          

 12 13  0  0  0  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    0.9543    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
  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249577

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3

> <INCHI_KEY>
VNQXSTWCDUXYEZ-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.897135307124206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.6536037746666667

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.887274943649484

> <JCHEM_PKA_STRONGEST_BASIC>
-8.81404562506879

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
45.26290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camphorquinone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0249577 (Camphorquinone)

HMDB0249577
     RDKit          3D
Camphorquinone
 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0825    2.1056   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    0.8133   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.1583   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.3374   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -1.3733    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.6485    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201   -1.2140    2.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    0.7728    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383    1.6881    2.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -0.2953   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.6308   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -0.0840    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    2.9157   -0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    2.2927   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885    2.1347   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    0.3837   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    0.5749   -0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.6569   -0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -1.9142   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -2.3099    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -0.0103   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -1.6877   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -0.5072   -2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    0.7651    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    0.0892    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921   -1.0247    1.1373 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  2  0
  6  8  1  0
  8  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
  8  2  1  0
 10  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0249577 (Camphorquinone)

HEADER    PROTEIN                                 03-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-17         0                                  
HETATM    1  C   UNK     0       0.389   0.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.864   0.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.389  -0.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.249   1.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.916   1.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.916  -0.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.249  -1.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.249  -2.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.583  -0.529   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.917  -1.299   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.583   1.011   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.917   1.781   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0249577 (Camphorquinone)

COMPND    HMDB0249577
HETATM    1  C1  UNL     1       0.083   2.106  -0.542  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.365   0.813  -0.038  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.499   0.158  -0.795  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.378  -1.337  -0.485  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.271  -1.373   0.509  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.731  -0.649   1.747  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.020  -1.214   2.814  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.750   0.773   1.400  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.038   1.688   2.204  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.672  -0.295  -0.051  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.194  -0.631  -1.394  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.729  -0.084   0.993  1.00  0.00           C  
HETATM   13  H1  UNL     1      -0.555   2.916  -0.137  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.163   2.293  -0.408  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.088   2.135  -1.659  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.383   0.384  -1.854  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.443   0.575  -0.354  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.342  -1.657  -0.048  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.172  -1.914  -1.391  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.204  -2.310   0.698  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.107  -0.010  -1.574  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.583  -1.688  -1.356  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.425  -0.507  -2.152  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.391   0.765   0.769  1.00  0.00           H  
HETATM   25  H13 UNL     1       1.192   0.089   1.968  1.00  0.00           H  
HETATM   26  H14 UNL     1       2.292  -1.025   1.137  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    8   10
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   10   20
CONECT    6    7    7    8
CONECT    8    9    9
CONECT   10   11   12
CONECT   11   21   22   23
CONECT   12   24   25   26
END
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SMILES for HMDB0249577 (Camphorquinone)

CC1(C)C2CCC1(C)C(=O)C2=O
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INCHI for HMDB0249577 (Camphorquinone)

InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-BornanedioneChEBI
CamphoquinoneChEBI
Camphor quinoneChEBI
CamphoroquinoneChEBI
CamphorquinoneChEBI
Chemical FormulaC10H14O2
Average Molecular Weight166.22
Monoisotopic Molecular Weight166.099379691
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
Traditional Namecamphorquinone
CAS Registry NumberNot Available
SMILES
CC1(C)C2CCC1(C)C(=O)C2=O
InChI Identifier
InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3
InChI KeyVNQXSTWCDUXYEZ-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Bornane monoterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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
Predicted Chromatographic Properties
Spectra
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 ID23544
KEGG Compound IDC14515
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25208
PDB IDNot Available
ChEBI ID34607
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 ]