MiMeDB: Showing metabocard for 1,1,6-Trimethyl-1,2-dihydronaphthalene (MMDBc0033549)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:53:09 UTC

Update Date

2025-01-16 07:02:01 UTC

Metabolite ID

MMDBc0033549

Metabolite Identification

Common Name

1,1,6-Trimethyl-1,2-dihydronaphthalene

Description

1,2-Dihydro-1,1,6-trimethylnaphthalene is found in alcoholic beverages. 1,2-Dihydro-1,1,6-trimethylnaphthalene is isolated from strawberry oil, peaches, tobacco and wines. 1,2-Dihydro-1,1,6-trimethylnaphthalene is a component of wine off-flavour on ageing.

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

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

Molecular Formula

C₁₃H₁₆

Average Mass

172.2661

Monoisotopic Mass

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

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-0900000000-67eeac320b4e4ac54af9	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	splash10-00di-0900000000-f86aa5ce6175c1838be4	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-5915302a8f7fc1b77faa	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067i-7900000000-55efd4a444b145b084c5	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-7b3cff0cd89bae4893cb	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-7b3cff0cd89bae4893cb	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-0900000000-92fb9615dd967599c0b4	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-49b5e780d25922a8ac44	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-a7c73ae55b5eaf7b19f7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-4900000000-b0c33775c93cc9b12ab3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-931fce372207769999ec	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-931fce372207769999ec	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-d92a1777757f13ab332a	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Other Exposures

Source Type	Activity	Data Source	Reference
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	22284503
Human Urine	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Blood	Detected but not Quantified				HMDB

External Links

HMDB ID

HMDB0040284

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

References

Synthesis Reference

Not Available

General References

Loscos N, Hernandez-Orte P, Cacho J, Ferreira V: Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions. J Agric Food Chem. 2007 Aug 8;55(16):6674-84. doi: 10.1021/jf0702343. Epub 2007 Jul 7. [PubMed:17616208 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for 1,1,6-Trimethyl-1,2-dihydronaphthalene (MMDBc0033549)

MOL for #<Metabolite:0x00007fca444e2350>

3D MOL for #<Metabolite:0x00007fca444e2350>

3D SDF for #<Metabolite:0x00007fca444e2350>

3D-SDF for #<Metabolite:0x00007fca444e2350>

PDB for #<Metabolite:0x00007fca444e2350>

3D PDB for #<Metabolite:0x00007fca444e2350>

SMILES for #<Metabolite:0x00007fca444e2350>

INCHI for #<Metabolite:0x00007fca444e2350>

Structure for #<Metabolite:0x00007fca444e2350>

3D Structure for #<Metabolite:0x00007fca444e2350>