MiMeDB: Showing metabocard for 1,7-Dimethylnaphthalene (MMDBc0047636)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:35:15 UTC

Update Date

2022-09-01 01:47:27 UTC

Metabolite ID

MMDBc0047636

Metabolite Identification

Common Name

1,7-Dimethylnaphthalene

Description

1,7-Dimethylnaphthalene, also known as 1,7-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. 1,7-Dimethylnaphthalene is possibly neutral. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

11326
  Mrv0541 12191221202D          

 24 25  0  0  0  0            999 V2000
    3.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    1.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -1.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -1.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047636

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C(=C2C([H])=C(C([H])=C([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H]

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

> <INCHI_KEY>
SPUWFVKLHHEKGV-UHFFFAOYSA-N

> <FORMULA>
C12H12

> <MOLECULAR_WEIGHT>
156.2237

> <EXACT_MASS>
156.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.80797583855136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7-dimethylnaphthalene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.9895653513333333

> <ALOGPS_LOGS>
-4.56

> <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>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dimethylnaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 11326                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  C   UNK     0       7.081   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.081   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.458  -0.823   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.747  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.458   2.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.853  -0.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.853   1.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.440  -2.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -0.770   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       5.747  -1.725   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       5.747   3.265   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       8.447   3.318   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.587   2.017   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      10.678  -0.513   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      10.678   2.053   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       7.485  -2.352   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       8.429  -3.318   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.395  -2.374   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.603   0.057   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.253  -1.247   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.557  -1.597   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    6    7                                                  
CONECT    3    1    9   11                                                  
CONECT    4    1    5   13                                                  
CONECT    5    4    8   12                                                  
CONECT    6    2    8   14                                                  
CONECT    7    2   10   15                                                  
CONECT    8    5    6   16                                                  
CONECT    9    3   10   17                                                  
CONECT   10    7    9   18                                                  
CONECT   11    3   19   20   21                                             
CONECT   12    5   22   23   24                                             
CONECT   13    4                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24   12                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Synonyms

Value	Source
1,7-DMN	ChEBI

Molecular Formula

C₁₂H₁₂

Average Mass

156.2237

Monoisotopic Mass

156.093900384

IUPAC Name

1,7-dimethylnaphthalene

Traditional Name

1,7-dimethylnaphthalene

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C2C([H])=C(C([H])=C([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

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

InChI Key

SPUWFVKLHHEKGV-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

dimethylnaphthalene (CHEBI:48612 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0043 g/L	ALOGPS
logP	4.36	ALOGPS
logP	3.99	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	52.59 m³·mol⁻¹	ChemAxon
Polarizability	18.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bvo-7900000000-74d647e492c61f373c1f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0bvo-7900000000-74d647e492c61f373c1f	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0900000000-633e549239a4c5fa2123	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-c31ddde07dd458506dfb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-1d41cace439eee39fd82	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-055f-1900000000-6fe4ca7e12bbbaf919dc	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-fd80c59a7fc143e3fa63	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-fd80c59a7fc143e3fa63	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-13a6df0ad80d070dac67	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-ddab12af8993bc2fb56c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-39df5409bb6ce72264f3	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-3900000000-fb5cb6e804c036a8733b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-4e868adf7649a278b06c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-4e868adf7649a278b06c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-68a873c50b15f05c3be2	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059854

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11326

PDB ID

Not Available

ChEBI ID

48612

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for 1,7-Dimethylnaphthalene (MMDBc0047636)

MOL for #<Metabolite:0x00007fecd15c22e8>

3D MOL for #<Metabolite:0x00007fecd15c22e8>

3D SDF for #<Metabolite:0x00007fecd15c22e8>

3D-SDF for #<Metabolite:0x00007fecd15c22e8>

PDB for #<Metabolite:0x00007fecd15c22e8>

3D PDB for #<Metabolite:0x00007fecd15c22e8>

SMILES for #<Metabolite:0x00007fecd15c22e8>

INCHI for #<Metabolite:0x00007fecd15c22e8>

Structure for #<Metabolite:0x00007fecd15c22e8>

3D Structure for #<Metabolite:0x00007fecd15c22e8>