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Showing metabocard for 1,2-Cyclohexanedicarboxylic acid (HMDB0250649)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:44:40 UTC
Update Date2021-09-26 23:02:14 UTC
HMDB IDHMDB0250649
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Cyclohexanedicarboxylic acid
Description1,2-Cyclohexanedicarboxylic acid, also known as HHP acid or hexahydrophthalic acid, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review a significant number of articles have been published on 1,2-Cyclohexanedicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-cyclohexanedicarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Cyclohexanedicarboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250649 (1,2-Cyclohexanedicarboxylic acid)

  Mrv1652309112109442D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for HMDB0250649 (1,2-Cyclohexanedicarboxylic acid)

HMDB0250649
     RDKit          3D
1,2-Cyclohexanedicarboxylic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.6441   -2.2060   -1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -1.2377   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.7856   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -0.7076    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -1.4899    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.0634    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.3995   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    0.9424   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.7597    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.6198    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    1.3154   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    2.9957   -0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -1.0923   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -0.8499    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.5474    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -1.4500    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -1.4429    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.5548   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.9445    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.5643   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    1.9821   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    0.2973   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    1.0386    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    3.5685   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 10 11  2  0
 10 12  1  0
  9  4  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
M  END
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3D SDF for HMDB0250649 (1,2-Cyclohexanedicarboxylic acid)

  Mrv1652309112109442D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250649

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
QSAWQNUELGIYBC-UHFFFAOYSA-N

> <FORMULA>
C8H12O4

> <MOLECULAR_WEIGHT>
172.18

> <EXACT_MASS>
172.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.69580541841015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
cyclohexane-1,2-dicarboxylic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.1129010166666666

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.954535355292838

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8924076748274827

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
40.085800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane-1,2-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250649 (1,2-Cyclohexanedicarboxylic acid)

HMDB0250649
     RDKit          3D
1,2-Cyclohexanedicarboxylic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    0.6441   -2.2060   -1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -1.2377   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -0.7856   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570   -0.7076    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -1.4899    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.0634    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.3995   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    0.9424   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.7597    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    1.6198    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    1.3154   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    2.9957   -0.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246   -1.0923   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -0.8499    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -2.5474    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -1.4500    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -1.4429    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.5548   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.9445    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    0.5643   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    1.9821   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    0.2973   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    1.0386    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    3.5685   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 10 11  2  0
 10 12  1  0
  9  4  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0250649 (1,2-Cyclohexanedicarboxylic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0250649 (1,2-Cyclohexanedicarboxylic acid)

COMPND    HMDB0250649
HETATM    1  O1  UNL     1       0.644  -2.206  -1.392  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.241  -1.238  -0.837  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.375  -0.786  -1.469  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.657  -0.708   0.415  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.581  -1.490   0.806  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.803  -1.063   0.054  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.987   0.400  -0.127  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.702   0.942  -0.764  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.348   0.760   0.312  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.478   1.620   0.061  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.690   1.315  -0.009  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.218   2.996  -0.135  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.325  -1.092  -1.204  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.389  -0.850   1.225  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.376  -2.547   0.552  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.786  -1.450   1.891  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.698  -1.443   0.628  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.890  -1.555  -0.946  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.153   0.945   0.822  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.787   0.564  -0.861  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.811   1.982  -1.082  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.443   0.297  -1.629  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.131   1.039   1.287  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.783   3.568  -0.727  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    9   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   24
END
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SMILES for HMDB0250649 (1,2-Cyclohexanedicarboxylic acid)

OC(=O)C1CCCCC1C(O)=O
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INCHI for HMDB0250649 (1,2-Cyclohexanedicarboxylic acid)

InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-CyclohexanedicarboxylateGenerator
Cyclohexane-1,3-dicarboxylic acidHMDB
Hexahydrophthalic acid, (trans)-isomerMeSH
HHP acidMeSH
Hexahydrophthalic acidMeSH
Chemical FormulaC8H12O4
Average Molecular Weight172.18
Monoisotopic Molecular Weight172.073558866
IUPAC Namecyclohexane-1,2-dicarboxylic acid
Traditional Namecyclohexane-1,2-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CCCCC1C(O)=O
InChI Identifier
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChI KeyQSAWQNUELGIYBC-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic 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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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 ID14767
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15522
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]