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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:36:06 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035593

Secondary Accession Numbers

HMDB35593

Metabolite Identification

Common Name

Rishitin

Description

Rishitin belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Rishitin has been detected, but not quantified in, several different foods, such as red bell peppers (Capsicum annuum), alcoholic beverages, garden tomatoes (Solanum lycopersicum), green bell peppers (Capsicum annuum), and garden tomato (var.). This could make rishitin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rishitin.

Structure

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

HMDB0035593
     RDKit          3D
Rishitin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.9805    0.6796    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    0.0766   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.9067   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.3652   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.5419    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    1.9710    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    0.8129    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.4103    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -0.8286    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.3805    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -2.5027   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.5555   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    0.2809   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.3137    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    1.2278    0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.0527    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440    0.4856    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.4228    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.3104   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.3401   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -1.7586   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.7279   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    1.3096    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    2.3472    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    2.8331    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    2.1620   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -1.4726   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.3902    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -1.7603    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -3.0131   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -2.1265   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -3.2291   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.1644   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    1.2424   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -0.3533    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784    0.7808   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.7344    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    2.1346    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9  4  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 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
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END


  Mrv0541 05061308342D          

 16 17  0  0  0  0            999 V2000
    0.0000   -2.4750    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   -2.4750    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
    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -1.2375    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 O   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
  5  4  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035593

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)C(O)CC2=C1CC(CC2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3

> <INCHI_KEY>
XSCYYIVXGBKTOC-UHFFFAOYSA-N

> <FORMULA>
C14H22O2

> <MOLECULAR_WEIGHT>
222.3233

> <EXACT_MASS>
222.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.21859080476088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7919360430000002

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159378608953862

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.693797446447238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.182527136116196

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
65.6647

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035593
     RDKit          3D
Rishitin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.9805    0.6796    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    0.0766   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.9067   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.3652   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.5419    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    1.9710    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    0.8129    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.4103    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -0.8286    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.3805    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -2.5027   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.5555   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    0.2809   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.3137    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    1.2278    0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.0527    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440    0.4856    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.4228    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.3104   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.3401   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -1.7586   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.7279   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    1.3096    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    2.3472    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    2.8331    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    2.1620   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -1.4726   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.3902    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -1.7603    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -3.0131   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -2.1265   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -3.2291   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.1644   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    1.2424   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -0.3533    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784    0.7808   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.7344    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    2.1346    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9  4  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 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
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   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  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5   10                                                       
CONECT    5    4   11                                                       
CONECT    6   10   12                                                       
CONECT    7   11   13                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3   12   14                                                  
CONECT   10    4    6    8                                                  
CONECT   11    5    7   12                                                  
CONECT   12    6    9   11                                                  
CONECT   13    7   14   15                                                  
CONECT   14    9   13   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0035593
HETATM    1  C1  UNL     1       3.980   0.680   0.826  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.226   0.077  -0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.894  -0.907  -0.971  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.798   0.365  -0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.455   1.542   0.686  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.044   1.971   0.341  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.838   0.813   0.652  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.483  -0.410   0.275  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.913  -0.829   0.013  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.629  -1.380   0.127  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.278  -2.503  -0.812  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.796  -0.555  -0.397  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.281   0.281  -1.398  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.275   0.314   0.753  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.241   1.228   0.329  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.127   1.053   1.393  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.044   0.486   0.938  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.592   1.423   1.537  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.804  -1.310  -0.495  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.226  -0.340  -1.871  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.235  -1.759  -1.229  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.624   0.728  -1.255  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.531   1.310   1.760  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.193   2.347   0.392  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.206   2.833   0.974  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.046   2.162  -0.739  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.001  -1.473  -0.901  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.328  -1.390   0.893  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.915  -1.760   1.104  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.229  -3.013  -1.078  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.853  -2.127  -1.758  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.646  -3.229  -0.295  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.630  -1.164  -0.747  1.00  0.00           H  
HETATM   34  H18 UNL     1      -2.448   1.242  -1.202  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.706  -0.353   1.525  1.00  0.00           H  
HETATM   36  H20 UNL     1      -4.978   0.781  -0.119  1.00  0.00           H  
HETATM   37  H21 UNL     1      -1.946   0.734   2.437  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.339   2.135   1.406  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5    9   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   27   28
CONECT   10   11   12   29
CONECT   11   30   31   32
CONECT   12   13   14   33
CONECT   13   34
CONECT   14   15   16   35
CONECT   15   36
CONECT   16   37   38
END

HMDB0035593
     RDKit          3D
Rishitin
 38 39  0  0  0  0  0  0  0  0999 V2000
    3.9805    0.6796    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    0.0766   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.9067   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.3652   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    1.5419    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438    1.9710    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    0.8129    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4825   -0.4103    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -0.8286    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286   -1.3805    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -2.5027   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.5555   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    0.2809   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.3137    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408    1.2278    0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    1.0527    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440    0.4856    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    1.4228    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -1.3104   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.3401   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -1.7586   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238    0.7279   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    1.3096    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    2.3472    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2058    2.8331    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    2.1620   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -1.4726   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -1.3902    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -1.7603    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -3.0131   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530   -2.1265   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -3.2291   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -1.1644   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    1.2424   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -0.3533    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784    0.7808   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.7344    2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385    2.1346    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  9  4  1  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 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
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂O₂

Average Molecular Weight

222.3233

Monoisotopic Molecular Weight

222.161979948

IUPAC Name

1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol

Traditional Name

1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol

CAS Registry Number

18178-54-6

SMILES

CC1C(O)C(O)CC2=C1CC(CC2)C(C)=C

InChI Identifier

InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3

InChI Key

XSCYYIVXGBKTOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

1,2-diols

Alternative Parents

Substituents

Secondary alcohol
1,2-diol
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-4745 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035593)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035593)

Source

Endogenous

Endogenous (HMDB: HMDB0035593)

Plant

Plant (HMDB: HMDB0035593)

Exogenous

Food

Food (HMDB: HMDB0035593)

Vegetable

Fruit vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035593)

Role

Biological role

Nutrient

Nutrient (HMDB: HMDB0035593)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0035593)
herbicide (HMDB: HMDB0035593)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035593)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0035593)

Emulsifier (HMDB: HMDB0035593)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65 - 67 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	25.55 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	1.51 g/L	ALOGPS
logP	1.91	ALOGPS
logP	1.79	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-3.2	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	65.66 m³·mol⁻¹	ChemAxon
Polarizability	26.22 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]+	153.161	31661259
DarkChem	[M-H]-	148.884	31661259
DeepCCS	[M+H]+	154.054	30932474
DeepCCS	[M-H]-	151.696	30932474
DeepCCS	[M-2H]-	185.06	30932474
DeepCCS	[M+Na]+	160.147	30932474
AllCCS	[M+H]+	154.9	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	158.5	32859911
AllCCS	[M+Na]+	159.5	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	158.9	32859911
AllCCS	[M+HCOO]-	159.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rishitin	CC1C(O)C(O)CC2=C1CC(CC2)C(C)=C	2686.3	Standard polar	33892256
Rishitin	CC1C(O)C(O)CC2=C1CC(CC2)C(C)=C	1800.7	Standard non polar	33892256
Rishitin	CC1C(O)C(O)CC2=C1CC(CC2)C(C)=C	1855.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rishitin,1TMS,isomer #1	C=C(C)C1CCC2=C(C1)C(C)C(O[Si](C)(C)C)C(O)C2	1892.4	Semi standard non polar	33892256
Rishitin,1TMS,isomer #2	C=C(C)C1CCC2=C(C1)C(C)C(O)C(O[Si](C)(C)C)C2	1876.4	Semi standard non polar	33892256
Rishitin,2TMS,isomer #1	C=C(C)C1CCC2=C(C1)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2	1948.0	Semi standard non polar	33892256
Rishitin,1TBDMS,isomer #1	C=C(C)C1CCC2=C(C1)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C2	2170.5	Semi standard non polar	33892256
Rishitin,1TBDMS,isomer #2	C=C(C)C1CCC2=C(C1)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C2	2150.0	Semi standard non polar	33892256
Rishitin,2TBDMS,isomer #1	C=C(C)C1CCC2=C(C1)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2	2418.8	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 - Rishitin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-1920000000-1ae0630f9bc4580256de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rishitin GC-MS (2 TMS) - 70eV, Positive	splash10-0ugi-6294000000-3e18c8c44187ad3b4b07	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rishitin 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 - Rishitin 10V, Positive-QTOF	splash10-00di-0490000000-314290db7d5483f6c047	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 20V, Positive-QTOF	splash10-05fr-2940000000-765f97b9623f18e50599	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 40V, Positive-QTOF	splash10-0uxr-9600000000-9a448dc6dda285332d5a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 10V, Positive-QTOF	splash10-00di-0490000000-314290db7d5483f6c047	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 20V, Positive-QTOF	splash10-05fr-2940000000-765f97b9623f18e50599	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 40V, Positive-QTOF	splash10-0uxr-9600000000-9a448dc6dda285332d5a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 10V, Negative-QTOF	splash10-00di-0190000000-5481a64a1e33e3d90e6a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 20V, Negative-QTOF	splash10-00di-0190000000-d252c7fbf47b759b234b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 40V, Negative-QTOF	splash10-0a4j-1930000000-83128693175f440aa8eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 10V, Negative-QTOF	splash10-00di-0190000000-5481a64a1e33e3d90e6a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 20V, Negative-QTOF	splash10-00di-0190000000-d252c7fbf47b759b234b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 40V, Negative-QTOF	splash10-0a4j-1930000000-83128693175f440aa8eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 10V, Positive-QTOF	splash10-02mi-0980000000-202177d86a18d4860184	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 20V, Positive-QTOF	splash10-06y9-2940000000-9a6884dc11f921bba278	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 40V, Positive-QTOF	splash10-00r5-9800000000-43bdf5b57539b5e7841f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 10V, Negative-QTOF	splash10-00di-0090000000-277654a816c7fdb457aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 20V, Negative-QTOF	splash10-0fk9-0290000000-9267165994f0c6d671d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rishitin 40V, Negative-QTOF	splash10-00kr-1940000000-dc200a2838a9899bea4b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Rishitin

METLIN ID

Not Available

PubChem Compound

534260

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1511371

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 Rishitin (HMDB0035593)

MOL for HMDB0035593 (Rishitin)

3D MOL for HMDB0035593 (Rishitin)

3D SDF for HMDB0035593 (Rishitin)

3D-SDF for HMDB0035593 (Rishitin)

PDB for HMDB0035593 (Rishitin)

3D PDB for HMDB0035593 (Rishitin)

SMILES for HMDB0035593 (Rishitin)

INCHI for HMDB0035593 (Rishitin)

Structure for HMDB0035593 (Rishitin)

3D Structure for HMDB0035593 (Rishitin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra