Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-11-29 11:06:36 UTC

Update Date

2022-03-07 03:17:34 UTC

HMDB ID

HMDB0059689

Secondary Accession Numbers

HMDB59689

Metabolite Identification

Common Name

Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)

Description

Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) is possibly neutral.

Structure

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

HMDB0059689
     RDKit          3D
Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.8602    0.8894    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.4834    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.7433    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.1597   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -2.4826   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.3102    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728   -0.7711   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -1.2629    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    0.3084   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.0013   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.2886   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -0.5115   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    0.8959    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    1.9478    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.2832    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    1.9738    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    0.4167   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    0.5194    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -1.4064   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -2.8232   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -3.2642    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -2.6498   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.5869   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -2.1448    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.9085    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -0.5974    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.0034    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.9571   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.6853   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    1.1900   -3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    2.1400   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    1.4602   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -0.2870    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -1.5591   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.0057   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    1.7684    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.4934    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.8651    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    2.2630    1.4671 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  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
M  END

  Mrv0541 11291211052D          

 15 15  0  0  0  0            999 V2000
   -0.1178    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3572    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059689

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(C)C1=C(C)C=C(C)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)7-12(4)15-13(5)8-11(3)9-14(15)6/h8-10,12H,7H2,1-6H3

> <INCHI_KEY>
IYHMGJWXHMMQEK-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.868443519107064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trimethyl-2-(4-methylpentan-2-yl)benzene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.934675561

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
69.12299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-trimethyl-2-(4-methylpentan-2-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059689
     RDKit          3D
Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.8602    0.8894    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.4834    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.7433    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.1597   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -2.4826   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.3102    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728   -0.7711   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -1.2629    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    0.3084   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.0013   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.2886   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -0.5115   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    0.8959    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    1.9478    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.2832    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    1.9738    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    0.4167   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    0.5194    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -1.4064   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -2.8232   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -3.2642    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -2.6498   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.5869   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -2.1448    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.9085    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -0.5974    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.0034    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.9571   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.6853   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    1.1900   -3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    2.1400   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    1.4602   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -0.2870    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -1.5591   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.0057   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    1.7684    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.4934    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.8651    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    2.2630    1.4671 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  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 29-NOV-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-NOV-12         0                                  
HETATM    1  C   UNK     0      -0.220   1.705   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.990   3.039   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.530   3.039   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.300   1.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.530   0.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.990   0.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.320   1.705   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.220   4.372   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.220  -0.962   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.840   1.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.090   0.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.090   3.039   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.630   3.039   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.400   4.372   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.400   1.705   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    9                                                  
CONECT    7    1   11   12                                                  
CONECT    8    2                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    7                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0059689
HETATM    1  C1  UNL     1      -4.860   0.889   0.741  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.441   0.483   0.619  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.154  -0.743   0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.848  -1.160  -0.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.552  -2.483  -0.614  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.776  -0.310   0.347  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.573  -0.771  -0.008  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.391  -1.263   1.161  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.378   0.308  -0.687  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.693   0.001  -1.293  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.299   1.289  -1.930  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.788  -0.511  -0.412  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.043   0.896   0.904  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.093   1.948   1.324  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.403   1.283   1.035  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.021   1.974   0.682  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.483   0.417  -0.061  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.266   0.519   1.726  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.935  -1.406  -0.291  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.487  -2.823  -1.166  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.543  -3.264   0.209  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.801  -2.650  -1.359  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.503  -1.587  -0.727  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.806  -2.145   1.674  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.178  -1.909   0.729  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.599  -0.597   1.971  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.735   1.003   0.176  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.803   0.957  -1.351  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.640  -0.685  -2.168  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.343   1.190  -3.030  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.613   2.140  -1.674  1.00  0.00           H  
HETATM   32  H17 UNL     1       4.318   1.460  -1.542  1.00  0.00           H  
HETATM   33  H18 UNL     1       3.626  -0.287   0.644  1.00  0.00           H  
HETATM   34  H19 UNL     1       4.027  -1.559  -0.604  1.00  0.00           H  
HETATM   35  H20 UNL     1       4.793   0.006  -0.637  1.00  0.00           H  
HETATM   36  H21 UNL     1       0.638   1.768   2.077  1.00  0.00           H  
HETATM   37  H22 UNL     1       0.300   2.493   0.375  1.00  0.00           H  
HETATM   38  H23 UNL     1      -0.678   2.865   1.736  1.00  0.00           H  
HETATM   39  H24 UNL     1      -2.659   2.263   1.467  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    6    6
CONECT    5   20   21   22
CONECT    6    7   13
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   11   12   29
CONECT   11   30   31   32
CONECT   12   33   34   35
CONECT   13   14   15   15
CONECT   14   36   37   38
CONECT   15   39
END

HMDB0059689
     RDKit          3D
Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)
 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.8602    0.8894    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.4834    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -0.7433    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -1.1597   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -2.4826   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.3102    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728   -0.7711   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -1.2629    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    0.3084   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.0013   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.2886   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884   -0.5115   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0432    0.8959    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    1.9478    1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    1.2832    1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    1.9738    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    0.4167   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    0.5194    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9355   -1.4064   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -2.8232   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -3.2642    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015   -2.6498   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5028   -1.5869   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -2.1448    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779   -1.9085    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5993   -0.5974    1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.0034    0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.9571   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.6853   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    1.1900   -3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    2.1400   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    1.4602   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -0.2870    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -1.5591   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.0057   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    1.7684    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.4934    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.8651    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    2.2630    1.4671 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  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  6 13  1  0
 13 14  1  0
 13 15  2  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzylalcohol a-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)	Generator
Benzylalcohol α-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)	Generator

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

1,3,5-trimethyl-2-(4-methylpentan-2-yl)benzene

Traditional Name

1,3,5-trimethyl-2-(4-methylpentan-2-yl)benzene

CAS Registry Number

Not Available

SMILES

CC(C)CC(C)C1=C(C)C=C(C)C=C1C

InChI Identifier

InChI=1S/C15H24/c1-10(2)7-12(4)15-13(5)8-11(3)9-14(15)6/h8-10,12H,7H2,1-6H3

InChI Key

IYHMGJWXHMMQEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 24023812)

Cellular substructure

Membrane (HMDB: HMDB0059689)

Source

Exogenous

Exogenous (HMDB: HMDB0059689)

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	0.00031 g/L	ALOGPS
logP	6.11	ALOGPS
logP	5.93	ChemAxon
logS	-5.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.12 m³·mol⁻¹	ChemAxon
Polarizability	26.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	150.005	31661259
DarkChem	[M-H]-	148.124	31661259
DeepCCS	[M+H]+	159.704	30932474
DeepCCS	[M-H]-	157.346	30932474
DeepCCS	[M-2H]-	191.204	30932474
DeepCCS	[M+Na]+	166.666	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.2	32859911
AllCCS	[M-H]-	155.7	32859911
AllCCS	[M+Na-2H]-	156.4	32859911
AllCCS	[M+HCOO]-	157.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)	CC(C)CC(C)C1=C(C)C=C(C)C=C1C	1618.6	Standard polar	33892256
Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)	CC(C)CC(C)C1=C(C)C=C(C)C=C1C	1446.4	Standard non polar	33892256
Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol)	CC(C)CC(C)C1=C(C)C=C(C)C=C1C	1401.7	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 - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3900000000-19bfe93f668ffea112b0	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 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 - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 10V, Positive-QTOF	splash10-0a4i-0190000000-87987a328515e49b1f3a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 20V, Positive-QTOF	splash10-0a4i-8980000000-2820d404de5081dd105e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 40V, Positive-QTOF	splash10-0aor-9600000000-f6c17856dd12550756d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 10V, Negative-QTOF	splash10-0udi-0090000000-d0d4a37116b65c33223a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 20V, Negative-QTOF	splash10-0udi-0090000000-1ba1b247a6ce1be9e92f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 40V, Negative-QTOF	splash10-0kga-1910000000-0ce0d8d8382da8722054	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 10V, Positive-QTOF	splash10-052o-9210000000-eae6f4af5a13a5f323b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 20V, Positive-QTOF	splash10-0a4i-1900000000-809369a67ac3bc3d3343	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 40V, Positive-QTOF	splash10-0693-8900000000-47f595406a5f7704becd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 20V, Negative-QTOF	splash10-0udi-0090000000-23f09b8dbd47bdef61cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) 40V, Negative-QTOF	splash10-014i-0910000000-dad650c5fa16a409ff94	2021-09-25	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

124202094

PDB ID

Not Available

ChEBI ID

89473

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol) (HMDB0059689)

MOL for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

3D MOL for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

3D SDF for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

3D-SDF for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

PDB for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

3D PDB for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

SMILES for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

INCHI for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

Structure for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

3D Structure for HMDB0059689 (Benzylalcohol alpha-isobutyl-2,4,6-trimethyl(1-mestyl-3-methyl-1-butanol))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra