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Showing metabocard for 2,6-Dimethyl-naphtalene (HMDB0059764)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:02:53 UTC
Update Date2022-03-07 03:17:36 UTC
HMDB IDHMDB0059764
Secondary Accession Numbers
  • HMDB59764
Metabolite Identification
Common Name2,6-Dimethyl-naphtalene
Description2,6-Dimethyl-naphtalene, also known as 2,6-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. 2,6-Dimethyl-naphtalene is possibly neutral. 2,6-Dimethyl-naphtalene is a grass tasting compound. Outside of the human body,. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Structure
Data?1563865971
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059764 (2,6-Dimethyl-naphtalene)


  Mrv0541 02261312022D          

 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
    0.0000   -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
    0.0000    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
    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059764 (2,6-Dimethyl-naphtalene)

HMDB0059764
     RDKit          3D
2,6-Dimethyl-naphtalene
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.9597   -0.3223   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.0402    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    1.1566    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    1.4788    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.5754    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    0.8963    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.0030   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    0.3557   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -1.2140   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.5202   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.6483   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.9354   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.1046   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    0.2430    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -1.4122    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    1.9029    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    2.4440    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    1.8325    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261   -0.3428    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    0.3166   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.3701    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.8837   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -2.4759   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -1.8845   -0.8823 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 11  5  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
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0059764 (2,6-Dimethyl-naphtalene)


  Mrv0541 02261312022D          

 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
    0.0000   -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
    0.0000    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
    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059764

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C=C1)C=C(C)C=C2

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

> <INCHI_KEY>
YGYNBBAUIYTWBF-UHFFFAOYSA-N

> <FORMULA>
C12H12

> <MOLECULAR_WEIGHT>
156.2237

> <EXACT_MASS>
156.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.040675600339263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylnaphthalene

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.9895653513333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.59060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylnaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059764 (2,6-Dimethyl-naphtalene)

HMDB0059764
     RDKit          3D
2,6-Dimethyl-naphtalene
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.9597   -0.3223   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.0402    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    1.1566    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    1.4788    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.5754    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404    0.8963    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.0030   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    0.3557   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -1.2140   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.5202   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.6483   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781   -0.9354   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.1046   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    0.2430    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672   -1.4122    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    1.9029    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308    2.4440    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    1.8325    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261   -0.3428    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    0.3166   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.3701    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.8837   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -2.4759   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -1.8845   -0.8823 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
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  2  1  0
 11  5  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
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0059764 (2,6-Dimethyl-naphtalene)

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         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       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4                                                       
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0059764 (2,6-Dimethyl-naphtalene)

COMPND    HMDB0059764
HETATM    1  C1  UNL     1      -3.960  -0.322  -0.030  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.513  -0.040   0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.081   1.157   0.520  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.721   1.479   0.577  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.204   0.575   0.103  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.540   0.896   0.160  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.495   0.003  -0.311  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.943   0.356  -0.247  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.091  -1.214  -0.841  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.744  -1.520  -0.891  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.216  -0.648  -0.429  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.578  -0.935  -0.469  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.346   0.105  -0.999  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.447   0.243   0.781  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.167  -1.412   0.018  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.774   1.903   0.907  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.431   2.444   0.999  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.894   1.832   0.565  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.426  -0.343   0.456  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.408   0.317  -1.260  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.056   1.370   0.148  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.852  -1.884  -1.197  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.466  -2.476  -1.309  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.886  -1.885  -0.882  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   11
CONECT    6    7    7   18
CONECT    7    8    9
CONECT    8   19   20   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12   12
CONECT   12   24
END
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SMILES for HMDB0059764 (2,6-Dimethyl-naphtalene)

CC1=CC2=C(C=C1)C=C(C)C=C2
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INCHI for HMDB0059764 (2,6-Dimethyl-naphtalene)

InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6-DMNChEBI
2,6-Dimethylnaphthalene picrateHMDB
2,6-Dimethylnaphthalene ion (1-)HMDB
Chemical FormulaC12H12
Average Molecular Weight156.2237
Monoisotopic Molecular Weight156.093900384
IUPAC Name2,6-dimethylnaphthalene
Traditional Name2,6-dimethylnaphthalene
CAS Registry NumberNot Available
SMILES
CC1=CC2=C(C=C1)C=C(C)C=C2
InChI Identifier
InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
InChI KeyYGYNBBAUIYTWBF-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
Biological location
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
Water Solubility0.0047 g/LALOGPS
logP4.37ALOGPS
logP3.99ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.59 m³·mol⁻¹ChemAxon
Polarizability19.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.86831661259
DarkChem[M-H]-133.00531661259
DeepCCS[M+H]+140.44430932474
DeepCCS[M-H]-137.69130932474
DeepCCS[M-2H]-173.56930932474
DeepCCS[M+Na]+149.10730932474
AllCCS[M+H]+128.032859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+132.532859911
AllCCS[M+Na]+133.832859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-133.332859911
AllCCS[M+HCOO]-133.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dimethyl-naphtaleneCC1=CC2=C(C=C1)C=C(C)C=C22047.6Standard polar33892256
2,6-Dimethyl-naphtaleneCC1=CC2=C(C=C1)C=C(C)C=C21397.4Standard non polar33892256
2,6-Dimethyl-naphtaleneCC1=CC2=C(C=C1)C=C(C)C=C21397.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,6-Dimethyl-naphtalene EI-B (Non-derivatized)splash10-0a6r-6900000000-bd5a0ebc7638e94447802017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,6-Dimethyl-naphtalene EI-B (Non-derivatized)splash10-0a6r-6900000000-bd5a0ebc7638e94447802018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-naphtalene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0900000000-141d53fc0addd06238712017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-naphtalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethyl-naphtalene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 10V, Positive-QTOFsplash10-0a4i-0900000000-1fa175c6bd6f165a7d9a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 20V, Positive-QTOFsplash10-0a4i-0900000000-209cb16230dbf75222622015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 40V, Positive-QTOFsplash10-0a4i-1900000000-f5a8d8372cc25849ad952015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 10V, Negative-QTOFsplash10-0a4i-0900000000-1bb747017a8f434c18262015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 20V, Negative-QTOFsplash10-0a4i-0900000000-1bb747017a8f434c18262015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 40V, Negative-QTOFsplash10-0a4i-0900000000-66e4bd8da2da00c03a832015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 10V, Negative-QTOFsplash10-0a4i-0900000000-4e868adf7649a278b06c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 20V, Negative-QTOFsplash10-0a4i-0900000000-4e868adf7649a278b06c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 40V, Negative-QTOFsplash10-0a6r-0900000000-1616135019f652a409b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 10V, Positive-QTOFsplash10-0a4i-0900000000-ddab12af8993bc2fb56c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 20V, Positive-QTOFsplash10-0a4i-0900000000-f3a72719b2081521aabc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethyl-naphtalene 40V, Positive-QTOFsplash10-0fr6-4900000000-4adb961dfdf957ee17302021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleBreast cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029752
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14330
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2,6-Dimethylnaphthalene
METLIN IDNot Available
PubChem Compound11387
PDB IDNot Available
ChEBI ID34251
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. Essumang DK: Distribution, levels, and risk assessment of polycyclic aromatic hydrocarbons (PAHs) in some water bodies along the coastal belt of Ghana. ScientificWorldJournal. 2010 Jun 1;10:972-85. doi: 10.1100/tsw.2010.96. [PubMed:20526527 ]