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Showing metabocard for 1,4-Dimethylnaphthalene (HMDB0244215)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:23:29 UTC
Update Date2021-09-26 22:51:49 UTC
HMDB IDHMDB0244215
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,4-Dimethylnaphthalene
Description1,4-Dimethylnapthalene, also known as 1,4-DMN, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,4-Dimethylnapthalene has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 1,4-dimethylnapthalene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,4-Dimethylnapthalene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-dimethylnaphthalene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Dimethylnaphthalene 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 HMDB0244215 (1,4-Dimethylnaphthalene)

  Mrv0541 02241221232D          

 12 13  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
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3D MOL for HMDB0244215 (1,4-Dimethylnaphthalene)

HMDB0244215
     RDKit          3D
1,4-Dimethylnaphthalene
 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.8183    2.3667   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    1.5151   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    2.0367   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.2425   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.1061    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.9681    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.6240    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -1.9698    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -2.5201    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.7254    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -0.3747   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    0.1688   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.1975    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    2.1391   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    3.4451   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    3.0838   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    1.6495   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.3389    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -1.2930    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.8135   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -2.6069    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -3.5745    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -2.1613    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    0.2316   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
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3D SDF for HMDB0244215 (1,4-Dimethylnaphthalene)

  Mrv0541 02241221232D          

 12 13  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244215

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3

> <INCHI_KEY>
APQSQLNWAIULLK-UHFFFAOYSA-N

> <FORMULA>
C12H12

> <MOLECULAR_WEIGHT>
156.2237

> <EXACT_MASS>
156.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.69518686487885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dimethylnaphthalene

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.9895653513333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.5906

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dimethylnaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244215 (1,4-Dimethylnaphthalene)

HMDB0244215
     RDKit          3D
1,4-Dimethylnaphthalene
 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.8183    2.3667   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    1.5151   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    2.0367   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    1.2425   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.1061    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.9681    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.6240    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -1.9698    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933   -2.5201    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.7254    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -0.3747   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309    0.1688   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.1975    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    2.1391   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    3.4451   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    3.0838   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    1.6495   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.3389    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -1.2930    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.8135   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   -2.6069    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -3.5745    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -2.1613    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    0.2316   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
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PDB for HMDB0244215 (1,4-Dimethylnaphthalene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    1    5                                                  
CONECT   11    9                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0244215 (1,4-Dimethylnaphthalene)

COMPND    HMDB0244215
HETATM    1  C1  UNL     1      -1.818   2.367  -0.557  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.607   1.515  -0.336  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.668   2.037  -0.391  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.776   1.243  -0.186  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.663  -0.106   0.084  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.866  -0.968   0.307  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.385  -0.624   0.138  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.254  -1.970   0.405  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.993  -2.520   0.467  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.111  -1.725   0.261  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.017  -0.375  -0.009  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.731   0.169  -0.068  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.575   2.197   0.265  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.301   2.139  -1.536  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.568   3.445  -0.484  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.776   3.084  -0.600  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.795   1.649  -0.228  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.760  -0.339   0.113  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.945  -1.293   1.369  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.903  -1.813  -0.399  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.126  -2.607   0.570  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.188  -3.574   0.673  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.110  -2.161   0.310  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.897   0.232  -0.168  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6    7
CONECT    6   18   19   20
CONECT    7    8    8   12
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12   12   24
END
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SMILES for HMDB0244215 (1,4-Dimethylnaphthalene)

CC1=CC=C(C)C2=CC=CC=C12
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INCHI for HMDB0244215 (1,4-Dimethylnaphthalene)

InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4-DMNChEBI
Chemical FormulaC12H12
Average Molecular Weight156.2237
Monoisotopic Molecular Weight156.093900384
IUPAC Name1,4-dimethylnaphthalene
Traditional Name1,4-dimethylnaphthalene
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3
InChI KeyAPQSQLNWAIULLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
PropertyValueSource
logP4.37ALOGPS
logP3.99ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.59 m³·mol⁻¹ChemAxon
Polarizability18.7 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 IDFDB007065
KNApSAcK IDNot Available
Chemspider ID10829
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID48609
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1149031
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 ]