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Showing metabocard for (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone (HMDB0041122)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:46:18 UTC
Update Date2023-02-21 17:28:35 UTC
HMDB IDHMDB0041122
Secondary Accession Numbers
  • HMDB41122
Metabolite Identification
Common Name(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone
Description(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone) (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone has been detected, but not quantified in, nuts. This could make (S)-2,3-dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041122 ((S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone)

  Mrv0541 05061312242D          

 14 15  0  0  0  0            999 V2000
    4.2868    2.4750    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    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
    3.5724    1.2375    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
    2.1434    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
    2.8579    0.8250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0041122 ((S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone)

HMDB0041122
     RDKit          3D
(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.3120   -0.0316    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.1656    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058    1.4523   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    1.5257    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.5754    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.4022    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.5413    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.7435    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.6310   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -1.8660   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -1.9821   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -0.8401   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.9709   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -2.0681   -0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.1342    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.4034   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.4146    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.2514    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    2.2872    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    1.3959   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    2.6378    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -0.5698   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -2.7762   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -2.9265   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13  2  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for HMDB0041122 ((S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone)

  Mrv0541 05061312242D          

 14 15  0  0  0  0            999 V2000
    4.2868    2.4750    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    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
    3.5724    1.2375    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
    2.1434    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
    2.8579    0.8250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041122

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)C2=C(C=CC=C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3

> <INCHI_KEY>
ALPCEXCHMFUSAN-UHFFFAOYSA-N

> <FORMULA>
C11H10O3

> <MOLECULAR_WEIGHT>
190.1953

> <EXACT_MASS>
190.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.96230752709302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.026170271333333

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.265758270995857

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441188959355243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.428295570183729

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
51.66860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041122 ((S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone)

HMDB0041122
     RDKit          3D
(S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.3120   -0.0316    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.1656    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058    1.4523   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    1.5257    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.5754    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.4022    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    0.5413    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.7435    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -0.6310   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -1.8660   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -1.9821   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -0.8401   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -0.9709   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -2.0681   -0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.1342    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.4034   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    0.4146    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.2514    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    2.2872    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    1.3959   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    2.6378    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -0.5698   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -2.7762   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -2.9265   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13  2  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
M  END
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PDB for HMDB0041122 ((S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone)

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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    1    5   11                                                  
CONECT    7    3   10   11                                                  
CONECT    8    4   10   12                                                  
CONECT    9    5   10   13                                                  
CONECT   10    7    8    9                                                  
CONECT   11    6    7   14                                                  
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0041122 ((S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone)

COMPND    HMDB0041122
HETATM    1  C1  UNL     1       3.312  -0.032   0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.859   0.166   0.340  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.306   1.452  -0.238  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.119   1.526   0.220  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.530   2.575   0.762  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.029   0.402   0.046  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.392   0.541   0.043  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.014   1.744   0.198  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.135  -0.631  -0.131  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.553  -1.866  -0.293  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.197  -1.982  -0.286  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.424  -0.840  -0.116  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.025  -0.971  -0.108  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.516  -2.068  -0.492  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.538  -1.134   0.043  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.647   0.403  -0.911  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.941   0.415   0.882  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.747   0.251   1.455  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.875   2.287   0.196  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.373   1.396  -1.347  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.670   2.638   0.318  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.223  -0.570  -0.141  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.156  -2.776  -0.428  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.696  -2.927  -0.409  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5    5    6
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   14   14
END
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SMILES for HMDB0041122 ((S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone)

CC1CC(=O)C2=C(C=CC=C2O)C1=O
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INCHI for HMDB0041122 ((S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone)

InChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H10O3
Average Molecular Weight190.1953
Monoisotopic Molecular Weight190.062994186
IUPAC Name5-hydroxy-2-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dione
Traditional Name5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
CAS Registry Number76372-21-9
SMILES
CC1CC(=O)C2=C(C=CC=C2O)C1=O
InChI Identifier
InChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3
InChI KeyALPCEXCHMFUSAN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • Tetralin
  • Aryl alkyl ketone
  • Aryl ketone
  • Quinone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point89 - 91 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021004
KNApSAcK IDNot Available
Chemspider ID27028165
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14412241
PDB IDNot Available
ChEBI ID173913
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .