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Showing metabocard for Cyclohexanediamine (HMDB0250652)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:44:51 UTC
Update Date2021-09-26 23:02:14 UTC
HMDB IDHMDB0250652
Secondary Accession NumbersNone
Metabolite Identification
Common NameCyclohexanediamine
DescriptionCyclohexanediamine belongs to the class of organic compounds known as aminals. Aminals are compounds having two amino groups bonded to the same carbon, R2C(NR2)2 where R can by a hydrogen or an alkyl group. Based on a literature review a significant number of articles have been published on Cyclohexanediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclohexanediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclohexanediamine 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 HMDB0250652 (Cyclohexanediamine)

  Mrv1652309112109452D          

  8  8  0  0  0  0            999 V2000
    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 N   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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
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3D MOL for HMDB0250652 (Cyclohexanediamine)

HMDB0250652
     RDKit          3D
Cyclohexanediamine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.6615   -0.2847    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -0.0096   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    0.2988   -1.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    1.2594    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    1.0031    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    0.0108   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.3133    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.1241   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    0.4721    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.2331    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    1.3123   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -0.1577   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    1.5821   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.9897    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.4463    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.9414    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.0675    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.3487   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -1.4540    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -2.1472   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.8333   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -2.0401   -0.7891 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  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 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
M  END
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3D SDF for HMDB0250652 (Cyclohexanediamine)

  Mrv1652309112109452D          

  8  8  0  0  0  0            999 V2000
    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 N   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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250652

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1(N)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2/c7-6(8)4-2-1-3-5-6/h1-5,7-8H2

> <INCHI_KEY>
YMHQVDAATAEZLO-UHFFFAOYSA-N

> <FORMULA>
C6H14N2

> <MOLECULAR_WEIGHT>
114.192

> <EXACT_MASS>
114.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.610581850739132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexane-1,1-diamine

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.41984289600000013

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.042435813082594

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
34.2786

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexane-1,1-diamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250652 (Cyclohexanediamine)

HMDB0250652
     RDKit          3D
Cyclohexanediamine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.6615   -0.2847    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -0.0096   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    0.2988   -1.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    1.2594    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    1.0031    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    0.0108   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.3133    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -1.1241   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942    0.4721    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.2331    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667    1.3123   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -0.1577   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047    1.5821   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.9897    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.4463    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.9414    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -0.0675    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.3487   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -1.4540    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005   -2.1472   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.8333   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -2.0401   -0.7891 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  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 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
M  END
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PDB for HMDB0250652 (Cyclohexanediamine)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.611   3.670   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.057   3.670   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7    8                                             
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0250652 (Cyclohexanediamine)

COMPND    HMDB0250652
HETATM    1  N1  UNL     1      -1.662  -0.285   1.047  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.977  -0.010  -0.163  1.00  0.00           C  
HETATM    3  N2  UNL     1      -1.967   0.299  -1.208  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.157   1.259   0.005  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.115   1.003   0.760  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.924   0.011  -0.090  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.159  -1.313   0.064  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.130  -1.124  -0.688  1.00  0.00           C  
HETATM    9  H1  UNL     1      -1.494   0.472   1.766  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.583  -1.233   1.421  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.067   1.312  -1.360  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.850  -0.158  -0.937  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.105   1.582  -1.041  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.816   1.990   0.511  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.896   0.446   1.706  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.641   1.941   0.916  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.955  -0.068   0.246  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.810   0.349  -1.147  1.00  0.00           H  
HETATM   19  H11 UNL     1       0.942  -1.454   1.130  1.00  0.00           H  
HETATM   20  H12 UNL     1       1.700  -2.147  -0.411  1.00  0.00           H  
HETATM   21  H13 UNL     1       0.169  -0.833  -1.738  1.00  0.00           H  
HETATM   22  H14 UNL     1      -0.714  -2.040  -0.789  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    4    8
CONECT    3   11   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8   21   22
END
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SMILES for HMDB0250652 (Cyclohexanediamine)

NC1(N)CCCCC1
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INCHI for HMDB0250652 (Cyclohexanediamine)

InChI=1S/C6H14N2/c7-6(8)4-2-1-3-5-6/h1-5,7-8H2
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SynonymsNot Available
Chemical FormulaC6H14N2
Average Molecular Weight114.192
Monoisotopic Molecular Weight114.115698459
IUPAC Namecyclohexane-1,1-diamine
Traditional Namecyclohexane-1,1-diamine
CAS Registry NumberNot Available
SMILES
NC1(N)CCCCC1
InChI Identifier
InChI=1S/C6H14N2/c7-6(8)4-2-1-3-5-6/h1-5,7-8H2
InChI KeyYMHQVDAATAEZLO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminals. Aminals are compounds having two amino groups bonded to the same carbon, R2C(NR2)2 where R can by a hydrogen or an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAminals
Direct ParentAminals
Alternative Parents
Substituents
  • Aminal
  • Hydrocarbon derivative
  • 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 ID10467928
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTrans-1,2-Diaminocyclohexane
METLIN IDNot Available
PubChem Compound17842493
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 ]