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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:37 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029474

Secondary Accession Numbers

HMDB29474

Metabolite Identification

Common Name

[6]-Dehydrogingerdione

Description

[6]-Dehydrogingerdione belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Based on a literature review a significant number of articles have been published on [6]-Dehydrogingerdione.

Structure

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

HMDB0029474
     RDKit          3D
[6]-Dehydrogingerdione
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.4480   -0.2864   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -1.1634   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -0.5633    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.6636    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.5091   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.5128    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -1.5984   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.3525    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    0.1399    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.0225    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.6824   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.0548   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.0138   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    2.0738   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    2.0317   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190    0.9305   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1857    0.8799    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.1452    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -1.2665    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -2.4192    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.0650   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922    0.0288   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    0.5532   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -0.9007   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -2.0846    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -1.5373   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -0.3359    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.3215    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    1.5135    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.0286    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    1.5357   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.3141   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.3431    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -1.3236    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.7851   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.4820   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    2.9447   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9124    2.8898   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    1.6356   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -2.6068    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399   -3.2785    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -2.3427    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -0.9516   -0.0034 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  2  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
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
M  END


  Mrv0541 05061304472D          

 21 21  0  0  0  0            999 V2000
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    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  2  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>
HMDB0029474

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7-

> <INCHI_KEY>
JUKHKHMSQCQHEN-CLFYSBASSA-N

> <FORMULA>
C17H22O4

> <MOLECULAR_WEIGHT>
290.3542

> <EXACT_MASS>
290.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.704910260263762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.260571006000002

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588518536424766

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.586817622980377

> <JCHEM_PKA_STRONGEST_BASIC>
-4.652305848047391

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
83.38019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029474
     RDKit          3D
[6]-Dehydrogingerdione
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.4480   -0.2864   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -1.1634   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -0.5633    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.6636    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.5091   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.5128    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -1.5984   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.3525    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    0.1399    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.0225    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.6824   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.0548   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.0138   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    2.0738   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    2.0317   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190    0.9305   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1857    0.8799    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.1452    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -1.2665    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -2.4192    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.0650   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922    0.0288   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    0.5532   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -0.9007   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -2.0846    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -1.5373   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -0.3359    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.3215    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    1.5135    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.0286    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    1.5357   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.3141   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.3431    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -1.3236    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.7851   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.4820   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    2.9447   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9124    2.8898   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    1.6356   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -2.6068    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399   -3.2785    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -2.3427    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -0.9516   -0.0034 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  2  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
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  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      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668 -11.550   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    HMDB0029474
HETATM    1  C1  UNL     1       6.448  -0.286  -0.707  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.450  -1.163  -0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.743  -0.563   1.135  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.947   0.664   0.857  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.853   0.509  -0.142  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.857  -0.513   0.214  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.971  -1.598  -0.385  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.783  -0.352   1.187  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.513   0.140   0.616  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.477   0.022   1.399  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.614   0.682  -0.688  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.709   1.055  -1.253  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.061   1.014  -0.782  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.935   2.074  -1.068  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.263   2.032  -0.774  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.819   0.931  -0.173  1.00  0.00           C  
HETATM   17  O3  UNL     1      -7.186   0.880   0.135  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.004  -0.145   0.130  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.516  -1.266   0.729  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.826  -2.419   1.095  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.637  -0.065  -0.190  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.092   0.029  -1.726  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.799   0.553  -0.091  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.369  -0.901  -0.940  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.975  -2.085   0.347  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.747  -1.537  -0.815  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.533  -0.336   1.902  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.062  -1.321   1.577  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.595   1.513   0.490  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.494   1.029   1.799  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.399   1.536  -0.277  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.333   0.314  -1.131  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.093   0.343   2.010  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.556  -1.324   1.674  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.344   0.785  -1.247  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.574   1.482  -2.288  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.512   2.945  -1.537  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.912   2.890  -1.015  1.00  0.00           H  
HETATM   39  H18 UNL     1      -7.810   1.636  -0.070  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.879  -2.607   0.596  1.00  0.00           H  
HETATM   41  H20 UNL     1      -5.540  -3.279   0.973  1.00  0.00           H  
HETATM   42  H21 UNL     1      -4.607  -2.343   2.197  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.049  -0.952  -0.003  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   12   35
CONECT   12   13   36
CONECT   13   14   14   21
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   43
END

HMDB0029474
     RDKit          3D
[6]-Dehydrogingerdione
 43 43  0  0  0  0  0  0  0  0999 V2000
    6.4480   -0.2864   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -1.1634   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -0.5633    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.6636    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.5091   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.5128    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -1.5984   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.3525    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    0.1399    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.0225    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.6824   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.0548   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607    1.0138   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    2.0738   -1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    2.0317   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190    0.9305   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1857    0.8799    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -0.1452    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -1.2665    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259   -2.4192    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -0.0650   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922    0.0288   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    0.5532   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -0.9007   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -2.0846    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -1.5373   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -0.3359    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -1.3215    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    1.5135    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.0286    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    1.5357   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    0.3141   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    0.3431    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -1.3236    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.7851   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.4820   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    2.9447   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9124    2.8898   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    1.6356   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -2.6068    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5399   -3.2785    0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -2.3427    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489   -0.9516   -0.0034 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  2  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
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tris(pentane-2,4-dionato-O,o')europium	HMDB

Chemical Formula

C₁₇H₂₂O₄

Average Molecular Weight

290.3542

Monoisotopic Molecular Weight

290.151809192

IUPAC Name

(1Z)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione

Traditional Name

(1Z)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione

CAS Registry Number

76060-35-0

SMILES

CCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7-

InChI Key

JUKHKHMSQCQHEN-CLFYSBASSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1,3-diketone
Monocyclic benzene moiety
1,3-dicarbonyl compound
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029474)
Cell membrane (HMDB: HMDB0029474)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029474)

Source

Endogenous

Endogenous (HMDB: HMDB0029474)

Plant

Plant (HMDB: HMDB0029474)

Exogenous

Food

Food (HMDB: HMDB0029474)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029474)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83.5 - 84.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	24.44 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.69	ALOGPS
logP	4.26	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-4.7	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	9	ChemAxon
Refractivity	83.38 m³·mol⁻¹	ChemAxon
Polarizability	31.7 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]+	180.688	30932474
DeepCCS	[M-H]-	178.33	30932474
DeepCCS	[M-2H]-	211.216	30932474
DeepCCS	[M+Na]+	186.781	30932474
AllCCS	[M+H]+	172.6	32859911
AllCCS	[M+H-H2O]+	169.2	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	174.3	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	175.9	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.	8.9 minutes	32390414
Predicted by Siyang on May 30, 2022	14.2699 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2423.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	316.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	186.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	703.4 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	571.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1486.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	486.3 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	1330.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	252.5 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[6]-Dehydrogingerdione	CCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1	4149.7	Standard polar	33892256
[6]-Dehydrogingerdione	CCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1	2433.3	Standard non polar	33892256
[6]-Dehydrogingerdione	CCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1	2596.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[6]-Dehydrogingerdione,1TMS,isomer #1	CCCCCC(=O)CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1	2542.3	Semi standard non polar	33892256
[6]-Dehydrogingerdione,1TMS,isomer #2	CCCCCC(=CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2683.7	Semi standard non polar	33892256
[6]-Dehydrogingerdione,1TMS,isomer #3	CCCCC=C(CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2646.1	Semi standard non polar	33892256
[6]-Dehydrogingerdione,1TMS,isomer #4	CCCCCC(=O)C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2657.5	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TMS,isomer #1	CCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2743.5	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TMS,isomer #1	CCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2713.1	Standard non polar	33892256
[6]-Dehydrogingerdione,2TMS,isomer #2	CCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2694.3	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TMS,isomer #2	CCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2714.2	Standard non polar	33892256
[6]-Dehydrogingerdione,2TMS,isomer #3	CCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2721.2	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TMS,isomer #3	CCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2686.3	Standard non polar	33892256
[6]-Dehydrogingerdione,2TMS,isomer #4	CCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2793.4	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TMS,isomer #4	CCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2809.4	Standard non polar	33892256
[6]-Dehydrogingerdione,3TMS,isomer #1	CCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2832.3	Semi standard non polar	33892256
[6]-Dehydrogingerdione,3TMS,isomer #1	CCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2780.0	Standard non polar	33892256
[6]-Dehydrogingerdione,1TBDMS,isomer #1	CCCCCC(=O)CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2796.2	Semi standard non polar	33892256
[6]-Dehydrogingerdione,1TBDMS,isomer #2	CCCCCC(=CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2948.0	Semi standard non polar	33892256
[6]-Dehydrogingerdione,1TBDMS,isomer #3	CCCCC=C(CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2902.0	Semi standard non polar	33892256
[6]-Dehydrogingerdione,1TBDMS,isomer #4	CCCCCC(=O)C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2923.3	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TBDMS,isomer #1	CCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3259.3	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TBDMS,isomer #1	CCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3156.3	Standard non polar	33892256
[6]-Dehydrogingerdione,2TBDMS,isomer #2	CCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3169.2	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TBDMS,isomer #2	CCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3179.4	Standard non polar	33892256
[6]-Dehydrogingerdione,2TBDMS,isomer #3	CCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3239.0	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TBDMS,isomer #3	CCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3120.3	Standard non polar	33892256
[6]-Dehydrogingerdione,2TBDMS,isomer #4	CCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3291.0	Semi standard non polar	33892256
[6]-Dehydrogingerdione,2TBDMS,isomer #4	CCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3202.3	Standard non polar	33892256
[6]-Dehydrogingerdione,3TBDMS,isomer #1	CCCCC=C(C=C(/C=C\C1=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	3523.9	Semi standard non polar	33892256
[6]-Dehydrogingerdione,3TBDMS,isomer #1	CCCCC=C(C=C(/C=C\C1=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	3397.8	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]-Dehydrogingerdione GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-7790000000-aec8e8be7ed3783df861	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Dehydrogingerdione GC-MS (1 TMS) - 70eV, Positive	splash10-004j-9613000000-3f5daa6401e104dc9713	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Dehydrogingerdione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [6]-Dehydrogingerdione 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]-Dehydrogingerdione 10V, Positive-QTOF	splash10-0006-1390000000-b14fd204e38a32e4c33d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 20V, Positive-QTOF	splash10-00ba-8930000000-41c5228e0cd2e4ba315d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 40V, Positive-QTOF	splash10-052f-9500000000-8af93a805133acaadefb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 10V, Negative-QTOF	splash10-000i-0290000000-9270b466140b15d3615f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 20V, Negative-QTOF	splash10-000i-2970000000-821fed5e1d91ebf4d189	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 40V, Negative-QTOF	splash10-0cfu-4940000000-d88df59927e20657c355	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 10V, Positive-QTOF	splash10-0006-0390000000-e5d3f06822e90b167eba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 20V, Positive-QTOF	splash10-01ya-2940000000-70fb2f99d5186c6642ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 40V, Positive-QTOF	splash10-000b-4900000000-989d2d06b3f824dcf9fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 10V, Negative-QTOF	splash10-000i-0290000000-9816bf468e7cadfb38b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 20V, Negative-QTOF	splash10-06z4-2930000000-32352cc1e06a1910c447	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Dehydrogingerdione 40V, Negative-QTOF	splash10-05nn-4910000000-661e95c3398c5cc04483	2021-09-22	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

FDB000597

KNApSAcK ID

C00047685

Chemspider ID

30776776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750873

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809741

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]-Dehydrogingerdione (HMDB0029474)

MOL for HMDB0029474 ([6]-Dehydrogingerdione)

3D MOL for HMDB0029474 ([6]-Dehydrogingerdione)

3D SDF for HMDB0029474 ([6]-Dehydrogingerdione)

3D-SDF for HMDB0029474 ([6]-Dehydrogingerdione)

PDB for HMDB0029474 ([6]-Dehydrogingerdione)

3D PDB for HMDB0029474 ([6]-Dehydrogingerdione)

SMILES for HMDB0029474 ([6]-Dehydrogingerdione)

INCHI for HMDB0029474 ([6]-Dehydrogingerdione)

Structure for HMDB0029474 ([6]-Dehydrogingerdione)

3D Structure for HMDB0029474 ([6]-Dehydrogingerdione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra