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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-12-06 16:20:47 UTC

Update Date

2021-09-14 15:25:43 UTC

HMDB ID

HMDB0059696

Secondary Accession Numbers

HMDB59696

Metabolite Identification

Common Name

1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene

Description

1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene is possibly neutral.

Structure

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

HMDB0059696
     RDKit          3D
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.3068   -1.7757    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.8605    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.5040    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    1.3700    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    2.8312    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.8836   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.4574   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.3264   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -1.0525   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.4041   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -0.2350   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.1817   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.7821   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -2.1268    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.6804   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -1.2876    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.9538    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    3.3976   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    3.1696    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.0542    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -2.3954   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.2931   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -2.5163    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -3.2470   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -2.4549    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -0.2601   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.7311    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    1.3141    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    1.8402   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    2.7486    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    2.0736   -1.4609 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0059696
     RDKit          3D
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.3068   -1.7757    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.8605    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.5040    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    1.3700    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    2.8312    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.8836   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.4574   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.3264   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -1.0525   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.4041   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -0.2350   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.1817   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.7821   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -2.1268    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.6804   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -1.2876    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.9538    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    3.3976   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    3.1696    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.0542    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -2.3954   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.2931   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -2.5163    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -3.2470   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -2.4549    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -0.2601   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.7311    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    1.3141    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    1.8402   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    2.7486    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    2.0736   -1.4609 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HEADER    PROTEIN                                 06-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-DEC-12         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   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       0.000   1.540   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0059696
HETATM    1  C1  UNL     1       3.307  -1.776   0.475  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.148  -0.860   0.253  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.302   0.504   0.414  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.238   1.370   0.212  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.356   2.831   0.372  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.003   0.884  -0.155  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.178  -0.457  -0.319  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.899  -1.326  -0.114  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.468  -1.053  -0.708  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.566  -2.404  -0.016  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.656  -0.235  -0.430  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.468   1.182  -0.043  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.138   1.782  -0.372  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.372  -2.127   1.507  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.242  -2.680  -0.184  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.267  -1.288   0.209  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.257   0.954   0.703  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.053   3.398  -0.526  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.771   3.170   1.251  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.420   3.054   0.609  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.800  -2.395  -0.234  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.382  -1.293  -1.809  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.614  -2.516   0.391  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.410  -3.247  -0.684  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.911  -2.455   0.876  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.328  -0.260  -1.332  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.272  -0.731   0.366  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.615   1.314   1.068  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.241   1.840  -0.496  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.059   2.749   0.176  1.00  0.00           H  
HETATM   31  H18 UNL     1      -1.124   2.074  -1.461  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    8
CONECT    3    4   17
CONECT    4    5    6    6
CONECT    5   18   19   20
CONECT    6    7   13
CONECT    7    8    8    9
CONECT    8   21
CONECT    9   10   11   22
CONECT   10   23   24   25
CONECT   11   12   26   27
CONECT   12   13   28   29
CONECT   13   30   31
END

HMDB0059696
     RDKit          3D
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.3068   -1.7757    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.8605    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.5040    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    1.3700    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    2.8312    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.8836   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.4574   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.3264   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -1.0525   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.4041   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -0.2350   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    1.1817   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    1.7821   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -2.1268    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -2.6804   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -1.2876    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    0.9538    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    3.3976   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    3.1696    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.0542    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -2.3954   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -1.2931   -1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -2.5163    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -3.2470   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -2.4549    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -0.2601   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -0.7311    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    1.3141    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    1.8402   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590    2.7486    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1240    2.0736   -1.4609 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₈

Average Molecular Weight

174.282

Monoisotopic Molecular Weight

174.140850576

IUPAC Name

1,5,7-trimethyl-1,2,3,4-tetrahydronaphthalene

Traditional Name

1,3,5-trimethyl-5,6,7,8-tetrahydronaphthalene

CAS Registry Number

Not Available

SMILES

CC1CCCC2=C(C)C=C(C)C=C12

InChI Identifier

InChI=1S/C13H18/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h7-8,10H,4-6H2,1-3H3

InChI Key

VJFBUCVRMBYHAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 24023812)

Cellular substructure

Membrane (HMDB: HMDB0059696)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	5.36	ALOGPS
logP	4.74	ChemAxon
logS	-5.2	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	58.17 m³·mol⁻¹	ChemAxon
Polarizability	22.12 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]+	139.281	31661259
DarkChem	[M-H]-	137.569	31661259
DeepCCS	[M-2H]-	179.753	30932474
DeepCCS	[M+Na]+	155.385	30932474
AllCCS	[M+H]+	136.7	32859911
AllCCS	[M+H-H2O]+	132.3	32859911
AllCCS	[M+NH4]+	140.8	32859911
AllCCS	[M+Na]+	142.0	32859911
AllCCS	[M-H]-	145.1	32859911
AllCCS	[M+Na-2H]-	145.7	32859911
AllCCS	[M+HCOO]-	146.5	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 √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	7.97 minutes	32390414
Predicted by Siyang on May 30, 2022	20.1175 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	2164.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	724.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	273.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	480.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	930.8 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	886.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	167.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1766.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	671.3 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	1929.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	612.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	534.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	481.6 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	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene	CC1CCCC2=C(C)C=C(C)C=C12	1690.8	Standard polar	33892256
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene	CC1CCCC2=C(C)C=C(C)C=C12	1388.8	Standard non polar	33892256
1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene	CC1CCCC2=C(C)C=C(C)C=C12	1427.6	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 - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5a-0900000000-85ed7e532436430d45ef	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 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 - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 10V, Positive-QTOF	splash10-004i-0900000000-8c084c4ae7d8f9b10f00	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 20V, Positive-QTOF	splash10-057j-0900000000-c1022f56a28aa82f7368	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 40V, Positive-QTOF	splash10-0a5a-4900000000-587fb1770d25ef360936	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 10V, Negative-QTOF	splash10-00di-0900000000-e87eedaf945a4cf98202	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 20V, Negative-QTOF	splash10-00di-0900000000-335067cc121c756b6d40	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 40V, Negative-QTOF	splash10-0ab9-0900000000-b6a302060e87c82c1b31	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 10V, Negative-QTOF	splash10-00di-0900000000-ac8c09535ca462176277	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 20V, Negative-QTOF	splash10-00di-0900000000-ac8c09535ca462176277	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 40V, Negative-QTOF	splash10-00di-0900000000-b2e56737a32f9da34094	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 10V, Positive-QTOF	splash10-004i-0900000000-697919502b4727cc6390	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 20V, Positive-QTOF	splash10-056r-1900000000-941933c56c706c6df742	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene 40V, Positive-QTOF	splash10-052f-6900000000-bf1eb53cac2e5a87af23	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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	24023812	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

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

529436

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene (HMDB0059696)

MOL for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

3D MOL for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

3D SDF for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

3D-SDF for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

PDB for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

3D PDB for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

SMILES for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

INCHI for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

Structure for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

3D Structure for HMDB0059696 (1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra