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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:17:29 UTC

Update Date

2021-09-23 22:17:30 UTC

HMDB ID

HMDB0302978

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxyglutinosone

Description

Oxyglutinosone is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Oxyglutinosone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Oxyglutinosone can be found in potato, which makes oxyglutinosone a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302978
     RDKit          3D
Oxyglutinosone
 37 38  0  0  0  0  0  0  0  0999 V2000
    3.9842   -0.7988    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.4788   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.7482   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    0.1326    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.5399    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.2518    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.4394    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    2.0828   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    1.3073   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.7489   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -0.0504   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.7601   -0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.7342   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -2.1927   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    0.0127    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -0.1126    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -0.6869    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -1.2472    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -0.6314    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -1.8497   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.2350   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.4839   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    0.2369    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    1.4988   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    2.0988    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    2.2939    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    3.2535    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    3.1447   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.0820    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -0.5664   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.5882   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.7588   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -2.5985   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -2.3975    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.4223    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -1.3393   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -1.4429    1.2839 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
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17  4  1  0
 15  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
M  END


  Mrv0541 02241223412D          

 17 18  0  0  0  0            999 V2000
    0.7423   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -1.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    0.5767    0.0000 O   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  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302978

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)C(=O)C=C2CCC(CC12O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O3/c1-8(2)10-4-5-11-6-12(15)13(16)9(3)14(11,17)7-10/h6,9-10,13,16-17H,1,4-5,7H2,2-3H3

> <INCHI_KEY>
WTKMNNYAWXFDHL-UHFFFAOYSA-N

> <FORMULA>
C14H20O3

> <MOLECULAR_WEIGHT>
236.3068

> <EXACT_MASS>
236.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.088362155253776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.4889344640000002

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.018111205156096

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.004381182752383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.302006047367489

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
66.4399

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302978
     RDKit          3D
Oxyglutinosone
 37 38  0  0  0  0  0  0  0  0999 V2000
    3.9842   -0.7988    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.4788   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.7482   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    0.1326    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.5399    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.2518    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.4394    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    2.0828   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    1.3073   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.7489   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -0.0504   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.7601   -0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.7342   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -2.1927   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    0.0127    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -0.1126    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -0.6869    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -1.2472    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -0.6314    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -1.8497   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.2350   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.4839   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    0.2369    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    1.4988   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    2.0988    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    2.2939    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    3.2535    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    3.1447   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.0820    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -0.5664   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.5882   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.7588   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -2.5985   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -2.3975    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.4223    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -1.3393   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -1.4429    1.2839 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
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17  4  1  0
 15  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.386  -2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.232  -2.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.232  -0.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.386  -0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.617   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.772   1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   2.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.386   3.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.307   1.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.772  -0.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.617   4.619   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.154  -4.619   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.617  -3.234   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.232   1.077   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12   17                                             
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10                                                            
CONECT   12    5    9                                                       
CONECT   13    4                                                            
CONECT   14   10                                                            
CONECT   15    2                                                            
CONECT   16    3                                                            
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0302978
HETATM    1  C1  UNL     1       3.984  -0.799   0.512  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.895  -0.479  -0.174  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.862  -0.748  -1.642  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.758   0.133   0.551  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.614   1.540   0.019  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.424   2.252   0.565  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.780   1.439   0.226  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.811   2.083  -0.349  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.991   1.307  -0.685  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.887   1.749  -1.434  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.117  -0.050  -0.109  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.180  -0.760  -0.632  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.789  -0.734  -0.351  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.807  -2.193  -0.017  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.774   0.013   0.533  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.309  -0.113   1.839  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.530  -0.687   0.443  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.839  -1.247   0.026  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.076  -0.631   1.578  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.752  -1.850  -1.750  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.002  -0.235  -2.080  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.838  -0.484  -2.066  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.029   0.237   1.614  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.619   1.499  -1.076  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.526   2.099   0.365  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.537   2.294   1.685  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.379   3.253   0.122  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.735   3.145  -0.542  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.210   0.082   1.007  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.990  -0.566  -0.089  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.476  -0.588  -1.404  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.250  -2.759  -0.815  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.838  -2.598  -0.041  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.277  -2.398   0.928  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.597  -0.422   2.438  1.00  0.00           H  
HETATM   36  H19 UNL     1       0.591  -1.339  -0.478  1.00  0.00           H  
HETATM   37  H20 UNL     1       0.562  -1.443   1.284  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3    4
CONECT    3   20   21   22
CONECT    4    5   17   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    8   15
CONECT    8    9   28
CONECT    9   10   10   11
CONECT   11   12   13   29
CONECT   12   30
CONECT   13   14   15   31
CONECT   14   32   33   34
CONECT   15   16   17
CONECT   16   35
CONECT   17   36   37
END

HMDB0302978
     RDKit          3D
Oxyglutinosone
 37 38  0  0  0  0  0  0  0  0999 V2000
    3.9842   -0.7988    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.4788   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -0.7482   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    0.1326    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    1.5399    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.2518    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.4394    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    2.0828   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    1.3073   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    1.7489   -1.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -0.0504   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.7601   -0.6324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.7342   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -2.1927   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    0.0127    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -0.1126    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -0.6869    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -1.2472    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -0.6314    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -1.8497   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.2350   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.4839   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290    0.2369    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    1.4988   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    2.0988    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    2.2939    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    3.2535    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    3.1447   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.0820    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -0.5664   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.5882   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.7588   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -2.5985   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -2.3975    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966   -0.4223    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -1.3393   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -1.4429    1.2839 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
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17  4  1  0
 15  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₃

Average Molecular Weight

236.3068

Monoisotopic Molecular Weight

236.141244506

IUPAC Name

3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

Traditional Name

3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

CAS Registry Number

Not Available

SMILES

CC1C(O)C(=O)C=C2CCC(CC12O)C(C)=C

InChI Identifier

InChI=1S/C14H20O3/c1-8(2)10-4-5-11-6-12(15)13(16)9(3)14(11,17)7-10/h6,9-10,13,16-17H,1,4-5,7H2,2-3H3

InChI Key

WTKMNNYAWXFDHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Potato (FooDB: FOOD00175)

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	0.94	ALOGPS
logP	1.49	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.44 m³·mol⁻¹	ChemAxon
Polarizability	26.09 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
AllCCS	[M+H]+	155.977	32859911
AllCCS	[M+H-H2O]+	152.21	32859911
AllCCS	[M+Na]+	160.484	32859911
AllCCS	[M+NH4]+	159.477	32859911
AllCCS	[M-H]-	159.858	32859911
AllCCS	[M+Na-2H]-	160.188	32859911
AllCCS	[M+HCOO]-	160.66	32859911
DeepCCS	[M-2H]-	188.2	30932474
DeepCCS	[M+Na]+	163.738	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxyglutinosone,3TMS,isomer #1	C=C(C)C1CCC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)C1	2130.7	Semi standard non polar	33892256
Oxyglutinosone,3TMS,isomer #1	C=C(C)C1CCC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)C1	2127.8	Standard non polar	33892256
Oxyglutinosone,3TMS,isomer #1	C=C(C)C1CCC2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C)C2(O[Si](C)(C)C)C1	2308.4	Standard polar	33892256
Oxyglutinosone,3TBDMS,isomer #1	C=C(C)C1CCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C2(O[Si](C)(C)C(C)(C)C)C1	2814.1	Semi standard non polar	33892256
Oxyglutinosone,3TBDMS,isomer #1	C=C(C)C1CCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C2(O[Si](C)(C)C(C)(C)C)C1	2698.3	Standard non polar	33892256
Oxyglutinosone,3TBDMS,isomer #1	C=C(C)C1CCC2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C)C2(O[Si](C)(C)C(C)(C)C)C1	2620.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 10V, Positive-QTOF	splash10-014r-0190000000-c03fc4a1f65a338f077b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 20V, Positive-QTOF	splash10-014r-5390000000-669af9ee2c802be70993	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 40V, Positive-QTOF	splash10-0ku6-9210000000-7932a6fd7eb726234bc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 10V, Negative-QTOF	splash10-000i-0090000000-0f5a744480af5fb7f195	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 20V, Negative-QTOF	splash10-000i-3190000000-cbedaf4a0ba2c984df73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 40V, Negative-QTOF	splash10-016r-2940000000-362145aaf6ed6a8b99a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 10V, Positive-QTOF	splash10-002r-0490000000-8b9d45c94e6c2fd45000	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 20V, Positive-QTOF	splash10-0v0c-3690000000-980946e5c8679bf45823	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 40V, Positive-QTOF	splash10-0006-9300000000-bfaef2af30ea83bf1e4b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 10V, Negative-QTOF	splash10-000i-0090000000-0e0b07ef47a35db161f3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 20V, Negative-QTOF	splash10-00ks-0490000000-1f8049749d24d3bccabf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyglutinosone 40V, Negative-QTOF	splash10-0gc1-3790000000-9341ddb31bd9885dc0f3	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007133

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

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

Not Available

Showing metabocard for Oxyglutinosone (HMDB0302978)

MOL for HMDB0302978 (Oxyglutinosone)

3D MOL for HMDB0302978 (Oxyglutinosone)

3D SDF for HMDB0302978 (Oxyglutinosone)

3D-SDF for HMDB0302978 (Oxyglutinosone)

PDB for HMDB0302978 (Oxyglutinosone)

3D PDB for HMDB0302978 (Oxyglutinosone)

SMILES for HMDB0302978 (Oxyglutinosone)

INCHI for HMDB0302978 (Oxyglutinosone)

Structure for HMDB0302978 (Oxyglutinosone)

3D Structure for HMDB0302978 (Oxyglutinosone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra