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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:42:55 UTC

Update Date

2021-09-26 23:17:34 UTC

HMDB ID

HMDB0259795

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Versalide

Description

Acetylethyltetramethyltetralin 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. Acetylethyltetramethyltetralin is a musky tasting compound. Based on a literature review very few articles have been published on Acetylethyltetramethyltetralin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Versalide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Versalide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259795
     RDKit          3D
Versalide
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.3815   -2.5649    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -1.9955   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -1.0257   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -1.4199   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -0.5895   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    0.6742    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    1.1031    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.2355    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    0.6996    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.0643    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -0.0277   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.6357    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    2.9240   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    2.0007    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    1.1990    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -0.2722    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.1048   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.4780    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -1.2807   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -2.6943    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -1.9820    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -3.5981    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.5649   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.8725   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -2.4374   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.0913    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    2.3078    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    2.8379   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    2.0905    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    3.5824    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    3.4701   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    2.7062   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    1.1629    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.4269    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    2.8123    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    1.6850    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.5489   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.5652    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -0.4794   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -2.3263    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -3.2475   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.7022    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -0.8326   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.8427   -2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.3543   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  8  3  1  0
 17  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END


  Mrv1533007131514012D          

 19 20  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 18  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259795

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC2=C(C=C1C(C)=O)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3

> <INCHI_KEY>
KSEZPRJUTHMFGZ-UHFFFAOYSA-N

> <FORMULA>
C18H26O

> <MOLECULAR_WEIGHT>
258.405

> <EXACT_MASS>
258.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.741161527156464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.115270027666666

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.27926560905986

> <JCHEM_PKA_STRONGEST_BASIC>
-7.393353389219673

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
81.63259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
versalide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259795
     RDKit          3D
Versalide
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.3815   -2.5649    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -1.9955   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -1.0257   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -1.4199   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -0.5895   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    0.6742    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    1.1031    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.2355    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    0.6996    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.0643    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -0.0277   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.6357    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    2.9240   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    2.0007    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    1.1990    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -0.2722    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.1048   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.4780    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -1.2807   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -2.6943    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -1.9820    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -3.5981    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.5649   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.8725   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -2.4374   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.0913    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    2.3078    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    2.8379   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    2.0905    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    3.5824    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    3.4701   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    2.7062   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    1.1629    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.4269    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    2.8123    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    1.6850    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.5489   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.5652    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -0.4794   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -2.3263    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -3.2475   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.7022    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -0.8326   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.8427   -2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.3543   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  8  3  1  0
 17  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.990   0.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.990   0.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.990   5.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.990   5.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   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
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3   17                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   18                                                            
CONECT    7    1   13                                                       
CONECT    8    9   17                                                       
CONECT    9    8   18                                                       
CONECT   10   13   15                                                       
CONECT   11   14   16                                                       
CONECT   12    2   14   19                                                  
CONECT   13    7   10   14                                                  
CONECT   14   11   12   13                                                  
CONECT   15   10   16   17                                                  
CONECT   16   11   15   18                                                  
CONECT   17    3    4    8   15                                             
CONECT   18    5    6    9   16                                             
CONECT   19   12                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0259795
HETATM    1  C1  UNL     1       3.382  -2.565   0.495  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.834  -1.995  -0.792  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.763  -1.026  -0.465  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.427  -1.420  -0.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.637  -0.590  -0.371  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.372   0.674   0.103  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.921   1.103   0.298  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.994   0.235   0.007  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.357   0.700   0.217  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.649   2.064   0.743  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.335  -0.028  -0.035  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.453   1.636   0.429  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.137   2.924  -0.337  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.419   2.001   1.897  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.813   1.199   0.010  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.058  -0.272   0.090  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.018  -1.105  -0.599  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.052  -2.478   0.086  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.269  -1.281  -2.072  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.484  -2.694   0.496  1.00  0.00           H  
HETATM   21  H2  UNL     1       3.106  -1.982   1.397  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.958  -3.598   0.691  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.597  -1.565  -1.463  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.366  -2.873  -1.335  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.274  -2.437  -1.027  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.160   2.091   0.668  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.955   2.308   1.578  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.526   2.838  -0.034  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.702   2.091   1.061  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.486   3.582   0.253  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.071   3.470  -0.586  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.616   2.706  -1.296  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.658   1.163   2.555  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.429   2.427   2.134  1.00  0.00           H  
HETATM   35  H16 UNL     1      -2.167   2.812   2.052  1.00  0.00           H  
HETATM   36  H17 UNL     1      -3.548   1.685   0.713  1.00  0.00           H  
HETATM   37  H18 UNL     1      -3.108   1.549  -1.009  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.202  -0.565   1.151  1.00  0.00           H  
HETATM   39  H20 UNL     1      -4.029  -0.479  -0.415  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.506  -2.326   1.049  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.548  -3.247  -0.498  1.00  0.00           H  
HETATM   42  H23 UNL     1      -3.121  -2.702   0.252  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.255  -0.833  -2.361  1.00  0.00           H  
HETATM   44  H25 UNL     1      -1.473  -0.843  -2.707  1.00  0.00           H  
HETATM   45  H26 UNL     1      -2.345  -2.354  -2.375  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4    4    8
CONECT    4    5   25
CONECT    5    6    6   17
CONECT    6    7   12
CONECT    7    8    8   26
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   27   28   29
CONECT   12   13   14   15
CONECT   13   30   31   32
CONECT   14   33   34   35
CONECT   15   16   36   37
CONECT   16   17   38   39
CONECT   17   18   19
CONECT   18   40   41   42
CONECT   19   43   44   45
END

HMDB0259795
     RDKit          3D
Versalide
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.3815   -2.5649    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -1.9955   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -1.0257   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -1.4199   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -0.5895   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    0.6742    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    1.1031    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.2355    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    0.6996    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.0643    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -0.0277   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    1.6357    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    2.9240   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    2.0007    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    1.1990    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584   -0.2722    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.1048   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.4780    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -1.2807   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -2.6943    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -1.9820    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -3.5981    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.5649   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.8725   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -2.4374   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    2.0913    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    2.3078    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    2.8379   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015    2.0905    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855    3.5824    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    3.4701   -0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    2.7062   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    1.1629    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.4269    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    2.8123    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    1.6850    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.5489   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -0.5652    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -0.4794   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -2.3263    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -3.2475   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -2.7022    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -0.8326   -2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -0.8427   -2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.3543   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  8  3  1  0
 17  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  4 25  1  0
  7 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-Ethyl-5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethanone	MeSH
6-Acetyl-1,1,4,4-tetramethyl-7-ethyl-1,2,3,4-tetralin	MeSH
AETT	MeSH
Acetyl ethyl tetramethyl tetralin	MeSH
Acetyl ethyltetramethyltetralin	MeSH
Acetylethyltetramethyltetralin	MeSH
Versalide	MeSH

Chemical Formula

C₁₈H₂₆O

Average Molecular Weight

258.405

Monoisotopic Molecular Weight

258.198365457

IUPAC Name

1-(3-ethyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

Traditional Name

versalide

CAS Registry Number

Not Available

SMILES

CCC1=CC2=C(C=C1C(C)=O)C(C)(C)CCC2(C)C

InChI Identifier

InChI=1S/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3

InChI Key

KSEZPRJUTHMFGZ-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
Acetophenone
Aryl alkyl ketone
Aryl ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.93	ALOGPS
logP	5.12	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	16.28	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.63 m³·mol⁻¹	ChemAxon
Polarizability	31.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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
AllCCS	[M+H]+	160.3	32859911
AllCCS	[M+H-H2O]+	156.806	32859911
AllCCS	[M+Na]+	164.479	32859911
AllCCS	[M+NH4]+	163.545	32859911
AllCCS	[M-H]-	172.884	32859911
AllCCS	[M+Na-2H]-	173.121	32859911
AllCCS	[M+HCOO]-	173.503	32859911
DeepCCS	[M+H]+	171.19	30932474
DeepCCS	[M-H]-	168.832	30932474
DeepCCS	[M-2H]-	201.718	30932474
DeepCCS	[M+Na]+	177.283	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Versalide	CCC1=CC2=C(C=C1C(C)=O)C(C)(C)CCC2(C)C	2508.5	Standard polar	33892256
Versalide	CCC1=CC2=C(C=C1C(C)=O)C(C)(C)CCC2(C)C	1944.6	Standard non polar	33892256
Versalide	CCC1=CC2=C(C=C1C(C)=O)C(C)(C)CCC2(C)C	1834.4	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 - Versalide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2290000000-da0ba97c37471118471d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Versalide 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 - Versalide 10V, Positive-QTOF	splash10-0a4i-0090000000-321518d1cc8fe04df616	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Versalide 20V, Positive-QTOF	splash10-0a4r-2390000000-2ff55403e3cf20489f3b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Versalide 40V, Positive-QTOF	splash10-0aos-6960000000-be5dde7a1f28661df458	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Versalide 10V, Negative-QTOF	splash10-0a4i-0090000000-3ad0ab1bff0829c73926	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Versalide 20V, Negative-QTOF	splash10-0a4i-0090000000-39172ac737bb29ab7d7c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Versalide 40V, Negative-QTOF	splash10-002g-0290000000-3394c9e8dd4026dca4e6	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

FDB029785

KNApSAcK ID

Not Available

Chemspider ID

6664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Versalide (HMDB0259795)

MOL for HMDB0259795 (Versalide)

3D MOL for HMDB0259795 (Versalide)

3D SDF for HMDB0259795 (Versalide)

3D-SDF for HMDB0259795 (Versalide)

PDB for HMDB0259795 (Versalide)

3D PDB for HMDB0259795 (Versalide)

SMILES for HMDB0259795 (Versalide)

INCHI for HMDB0259795 (Versalide)

Structure for HMDB0259795 (Versalide)

3D Structure for HMDB0259795 (Versalide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra