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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:28:17 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038190

Secondary Accession Numbers

HMDB38190

Metabolite Identification

Common Name

Rishitinol

Description

Rishitinol 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. Rishitinol has been detected, but not quantified in, alcoholic beverages and potatos (Solanum tuberosum). This could make rishitinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rishitinol.

Structure

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

HMDB0038190
     RDKit          3D
Rishitinol
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.2392    2.4793   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.0522   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.0501    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.2708    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -1.5709    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -3.0195    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -0.6052   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    0.6960   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.7720   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    1.4344   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    1.6261    1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.0638   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.1835    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    0.8751   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.5204   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -0.1212    1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.0148   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    2.9604    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    3.0005   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    2.4944   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    0.3141    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -2.0649    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -3.1431    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -3.5212    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -3.5103   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    2.6455    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    2.1430   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    2.1623   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    1.0191    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    0.1068   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.8600    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.5367    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.9320   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -1.7948   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -2.2869    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -1.4825    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    0.2307    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.5931    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -1.7511   -1.0939 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
  8  2  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END


  Mrv0541 05061310172D          

 17 18  0  0  0  0            999 V2000
    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
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038190

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2CC(O)C(CC2=C(C)C=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3

> <INCHI_KEY>
CHZJSQCDRSPCMD-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.050244661155705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7326269033333332

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.276065371199774

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.547835526600878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8093125347933974

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
70.65060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038190
     RDKit          3D
Rishitinol
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.2392    2.4793   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.0522   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.0501    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.2708    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -1.5709    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -3.0195    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -0.6052   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    0.6960   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.7720   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    1.4344   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    1.6261    1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.0638   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.1835    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    0.8751   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.5204   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -0.1212    1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.0148   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    2.9604    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    3.0005   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    2.4944   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    0.3141    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -2.0649    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -3.1431    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -3.5212    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -3.5103   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    2.6455    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    2.1430   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    2.1623   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    1.0191    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    0.1068   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.8600    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.5367    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.9320   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -1.7948   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -2.2869    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -1.4825    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    0.2307    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.5931    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -1.7511   -1.0939 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
  8  2  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.232   1.334   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.772  -1.334   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7   11   13                                                       
CONECT    8   12   14                                                       
CONECT    9    1    5   11                                                  
CONECT   10    2    6   12                                                  
CONECT   11    7    9   12                                                  
CONECT   12    8   10   11                                                  
CONECT   13    7   14   15                                                  
CONECT   14    8   13   16                                                  
CONECT   15    3    4   13   17                                             
CONECT   16   14                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0038190
HETATM    1  C1  UNL     1      -3.239   2.479  -0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.834   1.052  -0.194  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.750   0.050   0.025  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.372  -1.271   0.158  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.021  -1.571   0.064  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.666  -3.020   0.216  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.066  -0.605  -0.155  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.487   0.696  -0.281  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.522   1.772  -0.515  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.880   1.434  -0.102  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.010   1.626   1.276  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.317   0.064  -0.485  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.631  -0.183   0.270  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.620   0.875  -0.175  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.213  -1.520  -0.049  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.422  -0.121   1.646  1.00  0.00           O  
HETATM   17  C15 UNL     1       0.332  -1.015  -0.240  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.179   2.960   0.664  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.608   3.000  -1.082  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.319   2.494  -0.615  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.805   0.314   0.095  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.114  -2.065   0.334  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.692  -3.143   0.728  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.416  -3.521   0.884  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.614  -3.510  -0.763  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.841   2.645   0.118  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.576   2.143  -1.569  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.564   2.162  -0.588  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.339   1.019   1.707  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.625   0.107  -1.570  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.420   1.860   0.273  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.659   0.537   0.102  1.00  0.00           H  
HETATM   33  H16 UNL     1       3.558   0.932  -1.286  1.00  0.00           H  
HETATM   34  H17 UNL     1       3.176  -1.795  -1.108  1.00  0.00           H  
HETATM   35  H18 UNL     1       2.767  -2.287   0.619  1.00  0.00           H  
HETATM   36  H19 UNL     1       4.300  -1.483   0.239  1.00  0.00           H  
HETATM   37  H20 UNL     1       3.212   0.231   2.130  1.00  0.00           H  
HETATM   38  H21 UNL     1       0.665  -1.593   0.660  1.00  0.00           H  
HETATM   39  H22 UNL     1       0.413  -1.751  -1.094  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    8
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6    7
CONECT    6   23   24   25
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10   26   27
CONECT   10   11   12   28
CONECT   11   29
CONECT   12   13   17   30
CONECT   13   14   15   16
CONECT   14   31   32   33
CONECT   15   34   35   36
CONECT   16   37
CONECT   17   38   39
END

HMDB0038190
     RDKit          3D
Rishitinol
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.2392    2.4793   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    1.0522   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.0501    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.2708    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -1.5709    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -3.0195    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -0.6052   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    0.6960   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    1.7720   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    1.4344   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    1.6261    1.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.0638   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -0.1835    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196    0.8751   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.5204   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -0.1212    1.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.0148   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    2.9604    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    3.0005   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    2.4944   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    0.3141    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140   -2.0649    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -3.1431    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -3.5212    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -3.5103   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    2.6455    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    2.1430   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643    2.1623   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    1.0191    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    0.1068   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    1.8600    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    0.5367    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    0.9320   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -1.7948   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -2.2869    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -1.4825    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    0.2307    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -1.5931    0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -1.7511   -1.0939 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
  8  2  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,3S)-Rel-(+)-1,2,3,4-tetrahydro-3-hydroxy-alpha,alpha,5,8-tetramethyl-2-naphthalenemethanol	HMDB

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol

Traditional Name

3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol

CAS Registry Number

31316-42-4

SMILES

CC1=C2CC(O)C(CC2=C(C)C=C1)C(C)(C)O

InChI Identifier

InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3

InChI Key

CHZJSQCDRSPCMD-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
Tertiary alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038190)

Cellular substructure

Membrane (HMDB: HMDB0038190)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038190)

Source

Exogenous

Food

Food (HMDB: HMDB0038190)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0038190)

Not Available

Nutrient (HMDB: HMDB0038190)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	127 - 129 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	18.3 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	0.23 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.73	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70.65 m³·mol⁻¹	ChemAxon
Polarizability	27.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.735	31661259
DarkChem	[M-H]-	151.34	31661259
DeepCCS	[M+H]+	161.491	30932474
DeepCCS	[M-H]-	159.133	30932474
DeepCCS	[M-2H]-	192.077	30932474
DeepCCS	[M+Na]+	167.584	30932474
AllCCS	[M+H]+	154.5	32859911
AllCCS	[M+H-H2O]+	150.7	32859911
AllCCS	[M+NH4]+	158.1	32859911
AllCCS	[M+Na]+	159.1	32859911
AllCCS	[M-H]-	161.8	32859911
AllCCS	[M+Na-2H]-	162.1	32859911
AllCCS	[M+HCOO]-	162.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rishitinol	CC1=C2CC(O)C(CC2=C(C)C=C1)C(C)(C)O	3265.1	Standard polar	33892256
Rishitinol	CC1=C2CC(O)C(CC2=C(C)C=C1)C(C)(C)O	1932.6	Standard non polar	33892256
Rishitinol	CC1=C2CC(O)C(CC2=C(C)C=C1)C(C)(C)O	2004.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rishitinol,1TMS,isomer #1	CC1=CC=C(C)C2=C1CC(O[Si](C)(C)C)C(C(C)(C)O)C2	1938.1	Semi standard non polar	33892256
Rishitinol,1TMS,isomer #2	CC1=CC=C(C)C2=C1CC(O)C(C(C)(C)O[Si](C)(C)C)C2	1969.7	Semi standard non polar	33892256
Rishitinol,2TMS,isomer #1	CC1=CC=C(C)C2=C1CC(O[Si](C)(C)C)C(C(C)(C)O[Si](C)(C)C)C2	1961.0	Semi standard non polar	33892256
Rishitinol,1TBDMS,isomer #1	CC1=CC=C(C)C2=C1CC(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O)C2	2204.5	Semi standard non polar	33892256
Rishitinol,1TBDMS,isomer #2	CC1=CC=C(C)C2=C1CC(O)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C2	2241.9	Semi standard non polar	33892256
Rishitinol,2TBDMS,isomer #1	CC1=CC=C(C)C2=C1CC(O[Si](C)(C)C(C)(C)C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C2	2438.7	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 - Rishitinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9620000000-8e7b6e7add702ef5ec35	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rishitinol GC-MS (2 TMS) - 70eV, Positive	splash10-01q9-9868000000-ff013e1599f080c680b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rishitinol 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 - Rishitinol 10V, Positive-QTOF	splash10-014r-0390000000-42967944a028facd5646	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 20V, Positive-QTOF	splash10-014j-2950000000-f8098ec8fc7e8b3cbe8f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 40V, Positive-QTOF	splash10-0kaj-2920000000-ec7ec7a83bd3ab3f38c3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 10V, Negative-QTOF	splash10-001i-0190000000-275e95a5878a5d480fac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 20V, Negative-QTOF	splash10-05q9-0690000000-0e1419a91663cccc4d2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 40V, Negative-QTOF	splash10-0a6r-1910000000-acedd4103d4bd2904bc7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 10V, Negative-QTOF	splash10-001i-0090000000-9087f47ed0ae51229a17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 20V, Negative-QTOF	splash10-00lr-0190000000-3685531a30d591ddf903	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 40V, Negative-QTOF	splash10-000t-0910000000-179fc9f98065cfbe30ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 10V, Positive-QTOF	splash10-014r-0190000000-20b1175d2a7c4d0de3b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 20V, Positive-QTOF	splash10-014j-0950000000-3fc52a1fe14ecb15a17f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitinol 40V, Positive-QTOF	splash10-0le9-4910000000-eee974820aba704f80be	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017429

KNApSAcK ID

C00013243

Chemspider ID

35014530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12314974

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1866241

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 Rishitinol (HMDB0038190)

MOL for HMDB0038190 (Rishitinol)

3D MOL for HMDB0038190 (Rishitinol)

3D SDF for HMDB0038190 (Rishitinol)

3D-SDF for HMDB0038190 (Rishitinol)

PDB for HMDB0038190 (Rishitinol)

3D PDB for HMDB0038190 (Rishitinol)

SMILES for HMDB0038190 (Rishitinol)

INCHI for HMDB0038190 (Rishitinol)

Structure for HMDB0038190 (Rishitinol)

3D Structure for HMDB0038190 (Rishitinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra