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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:51:00 UTC

Update Date

2022-03-07 02:55:01 UTC

HMDB ID

HMDB0036683

Secondary Accession Numbers

HMDB36683

Metabolite Identification

Common Name

5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene

Description

5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene has been detected, but not quantified in, fruits and quinces (Cydonia oblonga). This could make 5,7alpha-dihydro-1,4,4,7a-tetramethyl-4H-indene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene.

Structure

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

HMDB0036683
     RDKit          3D
5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.5196    0.0706   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.4710   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    1.5966   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.6690   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.6007   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.1455   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    0.6942   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    0.7020    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -1.3572   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -2.0380   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -1.5721   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.2403   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -0.4698    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    0.4812   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -1.0196   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    0.5760    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    2.3803   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    2.5235   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -0.0295   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    1.7035   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.7910   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    1.0955    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.0726    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    1.5106    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -1.7084    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -1.6871   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -3.0317   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -2.1181   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.4604    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.2843    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.8429    1.6464 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  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
 12  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
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HMDB0036683
     RDKit          3D
5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.5196    0.0706   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.4710   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    1.5966   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.6690   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.6007   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.1455   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    0.6942   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    0.7020    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -1.3572   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -2.0380   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -1.5721   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.2403   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -0.4698    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    0.4812   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -1.0196   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    0.5760    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    2.3803   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    2.5235   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -0.0295   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    1.7035   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.7910   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    1.0955    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.0726    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    1.5106    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -1.7084    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -1.6871   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -3.0317   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -2.1181   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.4604    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.2843    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.8429    1.6464 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  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
 12  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
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  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       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.914   5.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.934   5.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    8    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10    1    6   13                                                  
CONECT   11    7   12   13                                                  
CONECT   12    2    3    8   11                                             
CONECT   13    4    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0036683
HETATM    1  C1  UNL     1       3.520   0.071  -0.400  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.102   0.471  -0.502  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.702   1.597  -1.065  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.237   1.669  -0.991  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.246   0.601  -0.391  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.599   0.146  -0.049  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.625   0.694  -1.020  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.946   0.702   1.319  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.729  -1.357  -0.071  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.557  -2.038  -0.634  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.694  -1.572  -0.647  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.920  -0.240  -0.033  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.008  -0.470   1.463  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.103   0.481  -1.270  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.666  -1.020  -0.371  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.987   0.576   0.495  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.308   2.380  -1.524  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.318   2.523  -1.399  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.765  -0.030  -1.848  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.373   1.703  -1.382  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.592   0.791  -0.469  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.974   1.095   1.354  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.876  -0.073   2.109  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.216   1.511   1.615  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.880  -1.708   0.976  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.628  -1.687  -0.630  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.739  -3.032  -1.087  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.516  -2.118  -1.076  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.898   0.460   2.047  1.00  0.00           H  
HETATM   30  H17 UNL     1       0.347  -1.284   1.763  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.058  -0.843   1.646  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   12
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   12
CONECT    6    7    8    9
CONECT    7   19   20   21
CONECT    8   22   23   24
CONECT    9   10   25   26
CONECT   10   11   11   27
CONECT   11   12   28
CONECT   12   13
CONECT   13   29   30   31
END

HMDB0036683
     RDKit          3D
5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.5196    0.0706   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    0.4710   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019    1.5966   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.6690   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.6007   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    0.1455   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    0.6942   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    0.7020    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290   -1.3572   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -2.0380   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -1.5721   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.2403   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -0.4698    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    0.4812   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -1.0196   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    0.5760    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    2.3803   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    2.5235   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -0.0295   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    1.7035   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.7910   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744    1.0955    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -0.0726    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159    1.5106    1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -1.7084    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -1.6871   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -3.0317   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -2.1181   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.4604    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.2843    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.8429    1.6464 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  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
 12  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
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7a-Dihydro-1,4,4,7a-tetramethyl-4H-indene	Generator
5,7Α-dihydro-1,4,4,7a-tetramethyl-4H-indene	Generator
2,2,6,7-tetramethylbicyclo[4.3.0]Nona-1(9),4,7-triene	HMDB

Chemical Formula

C₁₃H₁₈

Average Molecular Weight

174.282

Monoisotopic Molecular Weight

174.140850576

IUPAC Name

3,3a,7,7-tetramethyl-6,7-dihydro-3aH-indene

Traditional Name

1,4,4,7a-tetramethyl-5H-indene

CAS Registry Number

99901-21-0

SMILES

CC1=CC=C2C1(C)C=CCC2(C)C

InChI Identifier

InChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3

InChI Key

XOFDOXJFXCEFDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036683)

Cellular substructure

Extracellular (HMDB: HMDB0036683)
Membrane (HMDB: HMDB0036683)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036683)

Source

Endogenous

Endogenous (HMDB: HMDB0036683)

Plant

Plant (HMDB: HMDB0036683)

Exogenous

Food

Food (HMDB: HMDB0036683)

Fruit

Pome

Quince (FooDB: FOOD00069)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036683)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036683)

Nutrient

Nutrient (HMDB: HMDB0036683)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036683)

Emulsifier (HMDB: HMDB0036683)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.81 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	5.35	ALOGPS
logP	3.22	ChemAxon
logS	-3.2	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	60.37 m³·mol⁻¹	ChemAxon
Polarizability	21.52 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]+	141.661	31661259
DarkChem	[M-H]-	137.969	31661259
DeepCCS	[M+H]+	140.676	30932474
DeepCCS	[M-H]-	138.281	30932474
DeepCCS	[M-2H]-	173.383	30932474
DeepCCS	[M+Na]+	147.88	30932474
AllCCS	[M+H]+	134.2	32859911
AllCCS	[M+H-H2O]+	129.9	32859911
AllCCS	[M+NH4]+	138.3	32859911
AllCCS	[M+Na]+	139.5	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	143.8	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene	CC1=CC=C2C1(C)C=CCC2(C)C	1429.3	Standard polar	33892256
5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene	CC1=CC=C2C1(C)C=CCC2(C)C	1169.4	Standard non polar	33892256
5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene	CC1=CC=C2C1(C)C=CCC2(C)C	1164.8	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 - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-1900000000-40fd9d68b8176c61852f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 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 - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 10V, Positive-QTOF	splash10-004i-0900000000-4abfb9f37007fcbd7a0c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 20V, Positive-QTOF	splash10-004i-3900000000-c25881bface2981e4b7f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 40V, Positive-QTOF	splash10-100r-9400000000-8f537bd24eaf5a0813c1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 10V, Negative-QTOF	splash10-00di-0900000000-56fe880b759947d6fdfc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 20V, Negative-QTOF	splash10-00di-0900000000-2d1db7a658b60e2c26b0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 40V, Negative-QTOF	splash10-0ac3-2900000000-a56eee18f6344558086e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 10V, Negative-QTOF	splash10-00di-0900000000-ac8c09535ca462176277	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 20V, Negative-QTOF	splash10-00di-0900000000-ac8c09535ca462176277	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 40V, Negative-QTOF	splash10-00di-0900000000-3df3ee80cac7cf72baf3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 10V, Positive-QTOF	splash10-004i-1900000000-f8e8dbfa16fdccfee793	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 20V, Positive-QTOF	splash10-002f-9300000000-0382b703ea178081272e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene 40V, Positive-QTOF	splash10-054o-9300000000-93fdd27b1d13a2c799fb	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB015613

KNApSAcK ID

C00021911

Chemspider ID

460835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

528761

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856421

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 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene (HMDB0036683)

MOL for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

3D MOL for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

3D SDF for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

3D-SDF for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

PDB for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

3D PDB for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

SMILES for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

INCHI for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

Structure for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

3D Structure for HMDB0036683 (5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra