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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 01:49:05 UTC

Update Date

2022-03-07 02:56:32 UTC

HMDB ID

HMDB0040284

Secondary Accession Numbers

HMDB40284

Metabolite Identification

Common Name

1,2-Dihydro-1,1,6-trimethylnaphthalene

Description

1,2-Dihydro-1,1,6-trimethylnaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,2-Dihydro-1,1,6-trimethylnaphthalene is a licorice tasting compound. 1,2-Dihydro-1,1,6-trimethylnaphthalene has been detected, but not quantified in, alcoholic beverages and fruits. This could make 1,2-dihydro-1,1,6-trimethylnaphthalene a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2-Dihydro-1,1,6-trimethylnaphthalene.

Structure

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

HMDB0040284
     RDKit          3D
1,2-Dihydro-1,1,6-trimethylnaphthalene
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1529   -0.4574    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.3316    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.3645    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.3208    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -0.1575    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.8901   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.7991   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    2.0774   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    2.1919   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.1335   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -0.0994    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.4736    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.2177   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.5314    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    0.0859   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    0.0254    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -2.2912    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -2.1494    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.6326   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    2.9399   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    3.1502   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975    0.9270   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.5064    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    0.4579    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -1.0101    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.0775    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -1.0218   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -2.2076   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.1056   -1.9020 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0040284
     RDKit          3D
1,2-Dihydro-1,1,6-trimethylnaphthalene
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1529   -0.4574    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.3316    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.3645    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.3208    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -0.1575    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.8901   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.7991   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    2.0774   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    2.1919   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.1335   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -0.0994    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.4736    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.2177   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.5314    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    0.0859   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    0.0254    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -2.2912    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -2.1494    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.6326   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    2.9399   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    3.1502   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975    0.9270   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.5064    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    0.4579    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -1.0101    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.0775    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -1.0218   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -2.2076   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.1056   -1.9020 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.991   3.490   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   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
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8    4   13                                                       
CONECT    9   10   11                                                       
CONECT   10    1    6    9                                                  
CONECT   11    5    9   12                                                  
CONECT   12    7   11   13                                                  
CONECT   13    2    3    8   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0040284
HETATM    1  C1  UNL     1       4.153  -0.457   0.251  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.677  -0.332   0.182  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.866  -1.365   0.601  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.493  -1.321   0.567  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.114  -0.158   0.077  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.660   0.890  -0.348  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.034   0.799  -0.295  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.025   2.077  -0.833  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.324   2.192  -0.880  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.233   1.133  -0.446  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.580  -0.099   0.020  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.177  -0.474   1.386  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.088  -1.218  -0.932  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.417  -1.531   0.283  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.660   0.086  -0.554  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.479   0.025   1.213  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.291  -2.291   0.991  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.123  -2.149   0.904  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.622   1.633  -0.634  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.578   2.940  -1.186  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.763   3.150  -1.273  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.997   0.927  -1.266  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.899   1.506   0.402  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.399   0.458   1.970  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.123  -1.010   1.243  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.478  -1.078   1.985  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.161  -1.022  -1.057  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.881  -2.208  -0.467  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.564  -1.106  -1.902  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    7
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   11
CONECT    6    7    7    8
CONECT    7   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   22   23
CONECT   11   12   13
CONECT   12   24   25   26
CONECT   13   27   28   29
END

HMDB0040284
     RDKit          3D
1,2-Dihydro-1,1,6-trimethylnaphthalene
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1529   -0.4574    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.3316    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -1.3645    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.3208    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -0.1575    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.8901   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.7991   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    2.0774   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    2.1919   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.1335   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -0.0994    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -0.4736    1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885   -1.2177   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.5314    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    0.0859   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    0.0254    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -2.2912    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -2.1494    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.6326   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    2.9399   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    3.1502   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975    0.9270   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    1.5064    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990    0.4579    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -1.0101    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -1.0775    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -1.0218   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8805   -2.2076   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.1056   -1.9020 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1,6-Trimethyl-1,2-dihydro-naphthalene	HMDB
1,1,6-Trimethyl-1,2-dihydronaphthalene	HMDB
1,1,6-Trimethyl-2H-naphthalene	HMDB
1,2-dihydro-1,5,8-Trimethylnaphthalene	HMDB
1,5,8-Trimethyl-1,2-dihydronaphthalene	HMDB
3,4-Dehydroionene	HMDB
dehydro-AR-ionene	HMDB
Napthalene,1,2,diydro-1,1,6-trimethyl	HMDB
TDN	HMDB
TDN Compound	MeSH, HMDB

Chemical Formula

C₁₃H₁₆

Average Molecular Weight

172.2661

Monoisotopic Molecular Weight

172.125200512

IUPAC Name

1,1,6-trimethyl-1,2-dihydronaphthalene

Traditional Name

1,1,6-trimethyl-2H-naphthalene

CAS Registry Number

30364-38-6

SMILES

CC1=CC2=C(C=C1)C(C)(C)CC=C2

InChI Identifier

InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3

InChI Key

RTUMCNDCAVLXEP-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
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Licorice

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040284)
Cell membrane (HMDB: HMDB0040284)

Excreta

Biofluid or Excreta

Urine (PMID: 22284503)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040284)

Source

Exogenous

Exogenous (HMDB: HMDB0040284)

Food

Food (HMDB: HMDB0040284)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040284)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040284)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	241.00 to 242.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2.35 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.129 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	4.96	ALOGPS
logP	4.25	ChemAxon
logS	-4.9	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	58.72 m³·mol⁻¹	ChemAxon
Polarizability	21.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.522	31661259
DarkChem	[M-H]-	137.34	31661259
DeepCCS	[M+H]+	143.748	30932474
DeepCCS	[M-H]-	141.39	30932474
DeepCCS	[M-2H]-	176.467	30932474
DeepCCS	[M+Na]+	151.409	30932474
AllCCS	[M+H]+	133.0	32859911
AllCCS	[M+H-H2O]+	128.5	32859911
AllCCS	[M+NH4]+	137.2	32859911
AllCCS	[M+Na]+	138.4	32859911
AllCCS	[M-H]-	140.6	32859911
AllCCS	[M+Na-2H]-	141.0	32859911
AllCCS	[M+HCOO]-	141.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.72 minutes	32390414
Predicted by Siyang on May 30, 2022	19.1839 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2565.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	696.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	265.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	461.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	395.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	849.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	873.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	160.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1672.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	668.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1593.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	557.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	462.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	557.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	498.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dihydro-1,1,6-trimethylnaphthalene	CC1=CC2=C(C=C1)C(C)(C)CC=C2	1774.6	Standard polar	33892256
1,2-Dihydro-1,1,6-trimethylnaphthalene	CC1=CC2=C(C=C1)C(C)(C)CC=C2	1337.2	Standard non polar	33892256
1,2-Dihydro-1,1,6-trimethylnaphthalene	CC1=CC2=C(C=C1)C(C)(C)CC=C2	1348.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-0900000000-67eeac320b4e4ac54af9	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 10V, Positive-QTOF	splash10-00di-0900000000-f86aa5ce6175c1838be4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 20V, Positive-QTOF	splash10-00di-1900000000-5915302a8f7fc1b77faa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 40V, Positive-QTOF	splash10-067i-7900000000-55efd4a444b145b084c5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 10V, Negative-QTOF	splash10-00di-0900000000-7b3cff0cd89bae4893cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 20V, Negative-QTOF	splash10-00di-0900000000-7b3cff0cd89bae4893cb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 40V, Negative-QTOF	splash10-05fr-0900000000-92fb9615dd967599c0b4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 10V, Positive-QTOF	splash10-00di-0900000000-49b5e780d25922a8ac44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 20V, Positive-QTOF	splash10-00di-0900000000-a7c73ae55b5eaf7b19f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 40V, Positive-QTOF	splash10-066u-4900000000-b0c33775c93cc9b12ab3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 10V, Negative-QTOF	splash10-00di-0900000000-931fce372207769999ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 20V, Negative-QTOF	splash10-00di-0900000000-931fce372207769999ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dihydro-1,1,6-trimethylnaphthalene 40V, Negative-QTOF	splash10-0a4i-0900000000-d92a1777757f13ab332a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22284503	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24023812	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Breast cancer	22284503	details

Associated Disorders and Diseases

Disease References

Perillyl alcohol administration for cancer treatment
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 IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020005

KNApSAcK ID

C00055601

Chemspider ID

108567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121677

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1513131

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,2-Dihydro-1,1,6-trimethylnaphthalene (HMDB0040284)

MOL for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

3D MOL for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

3D SDF for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

3D-SDF for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

PDB for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

3D PDB for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

SMILES for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

INCHI for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

Structure for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

3D Structure for HMDB0040284 (1,2-Dihydro-1,1,6-trimethylnaphthalene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra