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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:40:25 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039275

Secondary Accession Numbers

HMDB39275

Metabolite Identification

Common Name

[6]-Gingerdione

Description

[6]-Gingerdione belongs to the class of organic compounds known as gingerdiones. Gingerdiones are compounds containing a gingerdione moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-dione. [6]-Gingerdione has been detected, but not quantified in, gingers (Zingiber officinale) and herbs and spices. This could make [6]-gingerdione a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on [6]-Gingerdione.

Structure

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

HMDB0039275
     RDKit          3D
[6]-Gingerdione
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.8984    1.1790    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    0.1465    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.3111    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    0.8783    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.4559   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -0.4790    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.7314    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.1288   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.1549   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    0.4034   -1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    0.1175    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.9082    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -0.8537    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -1.6336   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -1.5844   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -0.7577   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1538   -0.7135   -2.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    0.0214   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577    0.8527   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    1.6764    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -0.0298    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    1.0432    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    2.1968    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    1.0726   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -0.6999    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6451    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -1.0238    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -0.8423   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.3504    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.6662   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -0.0870   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    1.3207   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -1.3025   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -2.1119    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    0.0907    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    1.1372    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -1.9381    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.6983    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.2832   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -2.2059   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -0.0817   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    2.4764    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    1.0732    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    2.1561    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    0.6011    1.5010 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
M  END


  Mrv0541 05061310582D          

 21 21  0  0  0  0            999 V2000
   -7.1447    0.8250    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
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
    1.4289    0.0000    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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039275

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3

> <INCHI_KEY>
KMNVXQHNIWUUSE-UHFFFAOYSA-N

> <FORMULA>
C17H24O4

> <MOLECULAR_WEIGHT>
292.3701

> <EXACT_MASS>
292.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08101397004695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.180047516333334

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.96885837822918

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.656764235086492

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889948023600924

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
82.28689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039275
     RDKit          3D
[6]-Gingerdione
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.8984    1.1790    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    0.1465    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.3111    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    0.8783    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.4559   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -0.4790    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.7314    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.1288   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.1549   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    0.4034   -1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    0.1175    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.9082    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -0.8537    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -1.6336   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -1.5844   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -0.7577   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1538   -0.7135   -2.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    0.0214   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577    0.8527   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    1.6764    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -0.0298    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    1.0432    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    2.1968    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    1.0726   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -0.6999    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6451    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -1.0238    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -0.8423   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.3504    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.6662   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -0.0870   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    1.3207   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -1.3025   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -2.1119    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    0.0907    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    1.1372    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -1.9381    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.6983    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.2832   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -2.2059   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -0.0817   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    2.4764    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    1.0732    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    2.1561    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    0.6011    1.5010 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  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     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   21                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   14                                                       
CONECT    7    9   13                                                       
CONECT    8   10   13                                                       
CONECT    9    7   15                                                       
CONECT   10    8   16                                                       
CONECT   11   13   17                                                       
CONECT   12   14   15                                                       
CONECT   13    7    8   11                                                  
CONECT   14    6   12   18                                                  
CONECT   15    9   12   19                                                  
CONECT   16   10   17   20                                                  
CONECT   17   11   16   21                                                  
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21    2   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0039275
HETATM    1  C1  UNL     1       6.898   1.179   0.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.224   0.147   0.904  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.932  -0.311   0.235  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.028   0.878   0.033  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.765   0.456  -0.621  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.991  -0.479   0.199  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.312  -0.731   1.331  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.785  -1.129  -0.373  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.342  -0.155  -0.234  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.804   0.403  -1.220  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.881   0.117   1.122  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.932  -0.908   1.435  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.033  -0.854   0.434  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.007  -1.634  -0.713  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.031  -1.584  -1.641  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.118  -0.758  -1.460  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.154  -0.714  -2.403  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.155   0.021  -0.324  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.258   0.853  -0.151  1.00  0.00           O  
HETATM   20  C16 UNL     1      -6.329   1.676   1.017  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.122  -0.030   0.609  1.00  0.00           C  
HETATM   22  H1  UNL     1       7.977   1.043   0.074  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.629   2.197   0.352  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.507   1.073  -1.038  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.921  -0.700   1.017  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.967   0.645   1.851  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.478  -1.024   0.936  1.00  0.00           H  
HETATM   28  H7  UNL     1       5.140  -0.842  -0.717  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.831   1.350   1.040  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.532   1.666  -0.594  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.063  -0.087  -1.576  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.130   1.321  -0.951  1.00  0.00           H  
HETATM   33  H12 UNL     1       0.963  -1.303  -1.479  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.570  -2.112   0.076  1.00  0.00           H  
HETATM   35  H14 UNL     1      -0.063   0.091   1.868  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.325   1.137   1.183  1.00  0.00           H  
HETATM   37  H16 UNL     1      -1.516  -1.938   1.482  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.303  -0.698   2.463  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.147  -2.283  -0.854  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.976  -2.206  -2.520  1.00  0.00           H  
HETATM   41  H20 UNL     1      -6.939  -0.082  -2.218  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.557   2.476   0.930  1.00  0.00           H  
HETATM   43  H22 UNL     1      -6.139   1.073   1.927  1.00  0.00           H  
HETATM   44  H23 UNL     1      -7.340   2.156   1.089  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.177   0.601   1.501  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    7    8
CONECT    8    9   33   34
CONECT    9   10   10   11
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   14   21
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   18
CONECT   17   41
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   42   43   44
CONECT   21   45
END

HMDB0039275
     RDKit          3D
[6]-Gingerdione
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.8984    1.1790    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    0.1465    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.3111    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    0.8783    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.4559   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -0.4790    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.7314    1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.1288   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.1549   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    0.4034   -1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    0.1175    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -0.9082    1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -0.8537    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -1.6336   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -1.5844   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -0.7577   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1538   -0.7135   -2.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1547    0.0214   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577    0.8527   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3293    1.6764    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -0.0298    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774    1.0432    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287    2.1968    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071    1.0726   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   -0.6999    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6451    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4784   -1.0238    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397   -0.8423   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.3504    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.6662   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -0.0870   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    1.3207   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -1.3025   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -2.1119    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    0.0907    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    1.1372    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -1.9381    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -0.6983    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.2832   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -2.2059   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -0.0817   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5572    2.4764    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    1.0732    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    2.1561    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    0.6011    1.5010 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanedione	HMDB
3,5-Decadione, 1-(4-hydroxy-3-methoxyphenyl)	HMDB
4,7-dichloro-benzo(b)Thiophen-3(2H)-one	HMDB
Gingerdione	HMDB
6-Hydrogingerdione	MeSH, HMDB
[6]-Gingerdione	KEGG

Chemical Formula

C₁₇H₂₄O₄

Average Molecular Weight

292.3701

Monoisotopic Molecular Weight

292.167459256

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione

CAS Registry Number

61871-71-4

SMILES

CCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3

InChI Key

KMNVXQHNIWUUSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gingerdiones. Gingerdiones are compounds containing a gingerdione moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-dione.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Gingerdione
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1,3-diketone
Monocyclic benzene moiety
1,3-dicarbonyl compound
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:10135 )
monomethoxybenzene (CHEBI:10135 )
beta-diketone (CHEBI:10135 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039275)
Cell membrane (HMDB: HMDB0039275)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039275)

Source

Exogenous

Exogenous (HMDB: HMDB0039275)

Food

Food (HMDB: HMDB0039275)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039275)

Process

Not Available

Role

Biological role

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	436.00 to 437.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	12.39 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.537 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.76	ALOGPS
logP	4.18	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.66	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	82.29 m³·mol⁻¹	ChemAxon
Polarizability	33.08 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	179.161	30932474
DeepCCS	[M-H]-	176.803	30932474
DeepCCS	[M-2H]-	209.689	30932474
DeepCCS	[M+Na]+	185.254	30932474
AllCCS	[M+H]+	174.0	32859911
AllCCS	[M+H-H2O]+	170.7	32859911
AllCCS	[M+NH4]+	177.0	32859911
AllCCS	[M+Na]+	177.9	32859911
AllCCS	[M-H]-	175.9	32859911
AllCCS	[M+Na-2H]-	176.7	32859911
AllCCS	[M+HCOO]-	177.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.44 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6115 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.94 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2431.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	330.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	722.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	599.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1480.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	514.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1397.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	383.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdione	CCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	3960.7	Standard polar	33892256
[6]-Gingerdione	CCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2288.9	Standard non polar	33892256
[6]-Gingerdione	CCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2330.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[6]-Gingerdione,1TMS,isomer #1	CCCCCC(=O)CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2383.8	Semi standard non polar	33892256
[6]-Gingerdione,1TMS,isomer #2	CCCCCC(=CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2506.4	Semi standard non polar	33892256
[6]-Gingerdione,1TMS,isomer #3	CCCCC=C(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2471.9	Semi standard non polar	33892256
[6]-Gingerdione,1TMS,isomer #4	CCCCCC(=O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2479.8	Semi standard non polar	33892256
[6]-Gingerdione,1TMS,isomer #5	CCCCCC(=O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2493.8	Semi standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #1	CCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2531.2	Semi standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #1	CCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2432.0	Standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #2	CCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2516.7	Semi standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #2	CCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2434.1	Standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #3	CCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2547.8	Semi standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #3	CCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2467.4	Standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #4	CCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2513.2	Semi standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #4	CCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2422.1	Standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #5	CCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2636.8	Semi standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #5	CCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2573.1	Standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #6	CCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2574.1	Semi standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #6	CCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2607.0	Standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #7	CCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2627.1	Semi standard non polar	33892256
[6]-Gingerdione,2TMS,isomer #7	CCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2539.8	Standard non polar	33892256
[6]-Gingerdione,3TMS,isomer #1	CCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2669.3	Semi standard non polar	33892256
[6]-Gingerdione,3TMS,isomer #1	CCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2513.9	Standard non polar	33892256
[6]-Gingerdione,3TMS,isomer #2	CCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2608.8	Semi standard non polar	33892256
[6]-Gingerdione,3TMS,isomer #2	CCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2548.5	Standard non polar	33892256
[6]-Gingerdione,3TMS,isomer #3	CCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2639.8	Semi standard non polar	33892256
[6]-Gingerdione,3TMS,isomer #3	CCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2490.9	Standard non polar	33892256
[6]-Gingerdione,1TBDMS,isomer #1	CCCCCC(=O)CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2633.9	Semi standard non polar	33892256
[6]-Gingerdione,1TBDMS,isomer #2	CCCCCC(=CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2746.7	Semi standard non polar	33892256
[6]-Gingerdione,1TBDMS,isomer #3	CCCCC=C(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2712.4	Semi standard non polar	33892256
[6]-Gingerdione,1TBDMS,isomer #4	CCCCCC(=O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2711.7	Semi standard non polar	33892256
[6]-Gingerdione,1TBDMS,isomer #5	CCCCCC(=O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2735.2	Semi standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #1	CCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2998.3	Semi standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #1	CCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2847.3	Standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #2	CCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2971.9	Semi standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #2	CCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2852.6	Standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #3	CCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2996.9	Semi standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #3	CCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2901.9	Standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #4	CCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2990.4	Semi standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #4	CCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2837.1	Standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #5	CCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3121.2	Semi standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #5	CCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2997.9	Standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #6	CCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3040.8	Semi standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #6	CCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3029.2	Standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #7	CCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3118.5	Semi standard non polar	33892256
[6]-Gingerdione,2TBDMS,isomer #7	CCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2944.1	Standard non polar	33892256
[6]-Gingerdione,3TBDMS,isomer #1	CCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3342.8	Semi standard non polar	33892256
[6]-Gingerdione,3TBDMS,isomer #1	CCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3076.7	Standard non polar	33892256
[6]-Gingerdione,3TBDMS,isomer #2	CCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3279.1	Semi standard non polar	33892256
[6]-Gingerdione,3TBDMS,isomer #2	CCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3103.5	Standard non polar	33892256
[6]-Gingerdione,3TBDMS,isomer #3	CCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3331.1	Semi standard non polar	33892256
[6]-Gingerdione,3TBDMS,isomer #3	CCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3034.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9880000000-25d5ad8cf4c5f604e028	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdione GC-MS (1 TMS) - 70eV, Positive	splash10-0kfy-9184000000-df02e96149763ab05d3c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Gingerdione 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 - [6]-Gingerdione 10V, Positive-QTOF	splash10-0006-1290000000-cbf9178c566eee3a0be7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 20V, Positive-QTOF	splash10-004s-7930000000-037bdc44ba699a365ac9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 40V, Positive-QTOF	splash10-0k96-9500000000-107b84c9af64d521ae56	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 10V, Negative-QTOF	splash10-0006-0290000000-b4f72b5df6928bbe4684	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 20V, Negative-QTOF	splash10-0006-3970000000-2ff11602c0ed1c2910cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 40V, Negative-QTOF	splash10-0r00-8930000000-fd0684ff6fd3214ee467	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 10V, Positive-QTOF	splash10-002f-0590000000-3e45d7d30ae20c4b1ae2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 20V, Positive-QTOF	splash10-002r-1930000000-e705a305cfee8fb8ef00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 40V, Positive-QTOF	splash10-000i-5900000000-25bc7da50bf3fcaba712	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 10V, Negative-QTOF	splash10-0006-0390000000-205f9f6b80297035978e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 20V, Negative-QTOF	splash10-06xx-7960000000-a2366258f4f198315022	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdione 40V, Negative-QTOF	splash10-0btl-9700000000-53e732d8cfaca4d6460d	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162952

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1486451

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 [6]-Gingerdione (HMDB0039275)

MOL for HMDB0039275 ([6]-Gingerdione)

3D MOL for HMDB0039275 ([6]-Gingerdione)

3D SDF for HMDB0039275 ([6]-Gingerdione)

3D-SDF for HMDB0039275 ([6]-Gingerdione)

PDB for HMDB0039275 ([6]-Gingerdione)

3D PDB for HMDB0039275 ([6]-Gingerdione)

SMILES for HMDB0039275 ([6]-Gingerdione)

INCHI for HMDB0039275 ([6]-Gingerdione)

Structure for HMDB0039275 ([6]-Gingerdione)

3D Structure for HMDB0039275 ([6]-Gingerdione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra