Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:53:34 UTC

Update Date

2021-09-23 06:53:34 UTC

HMDB ID

HMDB0302132

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Dehydro-[8]-gingerdione

Description

1-dehydro-[8]-gingerdione belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. 1-dehydro-[8]-gingerdione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-dehydro-[8]-gingerdione can be found in ginger, which makes 1-dehydro-[8]-gingerdione a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302132
     RDKit          3D
1-Dehydro-[8]-gingerdione
 49 49  0  0  0  0  0  0  0  0999 V2000
    7.3381    0.8697    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810   -0.3496    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -0.1724   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719    1.0066   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.8530    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.1732    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.1593    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.3925   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -0.8483   -1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -0.0505   -2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    0.5885   -1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    1.7769   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.1977   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    0.3159   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.3908   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506   -1.6970   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -2.3141   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463   -1.6575    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498   -2.2608    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -0.3273    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    0.3119    1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    1.6539    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.2719    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228    0.5410    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    1.3816   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    1.5562    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -1.2148    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -0.5254    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -1.1096   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -0.0626   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    1.9444   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.2336   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.8632    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    1.8601    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.2363    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.1286    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.8479    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.8642    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.0475   -2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    0.5255   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.2269   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.3565   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.2491   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -3.3624   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -3.2022    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478    1.8659    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824    1.9749    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147    2.3082    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178    1.3134    0.6516 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END


  Mrv0541 02241212142D          

 23 23  0  0  0  0            999 V2000
   -5.0384    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7529    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8950    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4673   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724   -2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302132

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9+

> <INCHI_KEY>
QOJHXMDTWFYFRL-PKNBQFBNSA-N

> <FORMULA>
C19H26O4

> <MOLECULAR_WEIGHT>
318.4073

> <EXACT_MASS>
318.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57891537153343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.149708336000001

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.581596697936948

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.516682495989743

> <JCHEM_PKA_STRONGEST_BASIC>
-4.652305848078944

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
92.58219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302132
     RDKit          3D
1-Dehydro-[8]-gingerdione
 49 49  0  0  0  0  0  0  0  0999 V2000
    7.3381    0.8697    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810   -0.3496    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -0.1724   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719    1.0066   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.8530    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.1732    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.1593    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.3925   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -0.8483   -1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -0.0505   -2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    0.5885   -1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    1.7769   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.1977   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    0.3159   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.3908   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506   -1.6970   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -2.3141   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463   -1.6575    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498   -2.2608    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -0.3273    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    0.3119    1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    1.6539    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.2719    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228    0.5410    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    1.3816   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    1.5562    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -1.2148    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -0.5254    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -1.1096   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -0.0626   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    1.9444   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.2336   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.8632    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    1.8601    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.2363    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.1286    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.8479    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.8642    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.0475   -2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    0.5255   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.2269   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.3565   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.2491   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -3.3624   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -3.2022    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478    1.8659    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824    1.9749    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147    2.3082    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178    1.3134    0.6516 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.405   2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.739   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.739   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.405  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.071   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.071   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.738   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.404   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.070   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.737   1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.403   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.069   1.925   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -12.072  -0.385   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -9.405  -1.925   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.071  -2.695   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.070   4.235   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.403   4.235   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.069   0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.403  -0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.802  -1.872   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.289  -2.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.688  -3.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.175  -4.157   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   18                                                       
CONECT   13    3                                                            
CONECT   14    4   15                                                       
CONECT   15   14                                                            
CONECT   16    9                                                            
CONECT   17   11                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0302132
HETATM    1  C1  UNL     1       7.338   0.870   0.545  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.481  -0.350   0.378  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.477  -0.172  -0.763  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.572   1.007  -0.480  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.767   0.853   0.739  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.738  -0.173   0.902  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.511  -0.159   0.095  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.638  -0.393  -1.330  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.588  -0.848  -1.928  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.481  -0.050  -2.260  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.628   0.588  -1.543  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.571   1.777  -1.166  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.845  -0.198  -1.262  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.868   0.316  -0.627  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.103  -0.391  -0.312  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.351  -1.697  -0.652  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.552  -2.314  -0.318  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.546  -1.658   0.364  1.00  0.00           C  
HETATM   19  O3  UNL     1      -7.750  -2.261   0.704  1.00  0.00           O  
HETATM   20  C17 UNL     1      -6.303  -0.327   0.715  1.00  0.00           C  
HETATM   21  O4  UNL     1      -7.310   0.312   1.397  1.00  0.00           O  
HETATM   22  C18 UNL     1      -7.194   1.654   1.807  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.109   0.272   0.377  1.00  0.00           C  
HETATM   24  H1  UNL     1       8.323   0.541   0.939  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.542   1.382  -0.422  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.924   1.556   1.314  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.134  -1.215   0.175  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.935  -0.525   1.321  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.901  -1.110  -0.822  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.050  -0.063  -1.697  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.220   1.944  -0.367  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.965   1.234  -1.360  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.467   0.863   1.661  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.229   1.860   0.925  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.197  -1.236   0.861  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.408  -0.129   2.002  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.976   0.848   0.252  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.741  -0.864   0.562  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.195  -1.047  -2.683  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.878   0.526  -3.122  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.908  -1.227  -1.583  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.756   1.356  -0.321  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.595  -2.249  -1.189  1.00  0.00           H  
HETATM   44  H21 UNL     1      -5.738  -3.362  -0.597  1.00  0.00           H  
HETATM   45  H22 UNL     1      -7.983  -3.202   0.485  1.00  0.00           H  
HETATM   46  H23 UNL     1      -7.848   1.866   2.688  1.00  0.00           H  
HETATM   47  H24 UNL     1      -6.182   1.975   2.077  1.00  0.00           H  
HETATM   48  H25 UNL     1      -7.615   2.308   0.987  1.00  0.00           H  
HETATM   49  H26 UNL     1      -4.918   1.313   0.652  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9    9   10
CONECT   10   11   39   40
CONECT   11   12   12   13
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   16   23
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   20
CONECT   19   45
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   46   47   48
CONECT   23   49
END

HMDB0302132
     RDKit          3D
1-Dehydro-[8]-gingerdione
 49 49  0  0  0  0  0  0  0  0999 V2000
    7.3381    0.8697    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810   -0.3496    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -0.1724   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719    1.0066   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    0.8530    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.1732    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.1593    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -0.3925   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -0.8483   -1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -0.0505   -2.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    0.5885   -1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    1.7769   -1.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.1977   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    0.3159   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.3908   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506   -1.6970   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517   -2.3141   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463   -1.6575    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7498   -2.2608    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -0.3273    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    0.3119    1.3967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1936    1.6539    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.2719    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3228    0.5410    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418    1.3816   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    1.5562    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1338   -1.2148    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349   -0.5254    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007   -1.1096   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   -0.0626   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    1.9444   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.2336   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.8632    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    1.8601    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.2363    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.1286    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    0.8479    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -0.8642    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.0475   -2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    0.5255   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.2269   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.3565   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -2.2491   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376   -3.3624   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -3.2022    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8478    1.8659    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824    1.9749    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6147    2.3082    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178    1.3134    0.6516 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
 10 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₄

Average Molecular Weight

318.4073

Monoisotopic Molecular Weight

318.18310932

IUPAC Name

(1E)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

Traditional Name

(1E)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)CC(=O)\C=C\C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9+

InChI Key

QOJHXMDTWFYFRL-PKNBQFBNSA-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

Not Available

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.71	ALOGPS
logP	5.15	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.52	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	11	ChemAxon
Refractivity	92.58 m³·mol⁻¹	ChemAxon
Polarizability	36.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	181.894	32859911
AllCCS	[M+H-H2O]+	178.782	32859911
AllCCS	[M+Na]+	185.603	32859911
AllCCS	[M+NH4]+	184.775	32859911
AllCCS	[M-H]-	183.042	32859911
AllCCS	[M+Na-2H]-	184.081	32859911
AllCCS	[M+HCOO]-	185.372	32859911
DeepCCS	[M+H]+	188.833	30932474
DeepCCS	[M-H]-	186.475	30932474
DeepCCS	[M-2H]-	219.361	30932474
DeepCCS	[M+Na]+	194.985	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Dehydro-[8]-gingerdione,2TMS,isomer #1	CCCCCCCC(=CC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2932.6	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #1	CCCCCCCC(=CC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2900.5	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #1	CCCCCCCC(=CC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3163.1	Standard polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #2	CCCCCCC=C(CC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2880.1	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #2	CCCCCCC=C(CC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2898.7	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #2	CCCCCCC=C(CC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3153.6	Standard polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #3	CCCCCCCC(=O)C=C(/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2911.0	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #3	CCCCCCCC(=O)C=C(/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2871.2	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #3	CCCCCCCC(=O)C=C(/C=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3126.4	Standard polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #4	CCCCCCC=C(C=C(/C=C/C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2981.6	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #4	CCCCCCC=C(C=C(/C=C/C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2995.6	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TMS,isomer #4	CCCCCCC=C(C=C(/C=C/C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3217.3	Standard polar	33892256
1-Dehydro-[8]-gingerdione,3TMS,isomer #1	CCCCCCC=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	3009.4	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,3TMS,isomer #1	CCCCCCC=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	2955.8	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,3TMS,isomer #1	CCCCCCC=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	3039.3	Standard polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #1	CCCCCCCC(=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	3457.4	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #1	CCCCCCCC(=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	3339.8	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #1	CCCCCCCC(=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	3290.2	Standard polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #2	CCCCCCC=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	3364.7	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #2	CCCCCCC=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	3353.4	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #2	CCCCCCC=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	3274.6	Standard polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #3	CCCCCCCC(=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	3434.3	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #3	CCCCCCCC(=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	3305.1	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #3	CCCCCCCC(=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	3265.3	Standard polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #4	CCCCCCC=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	3488.9	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #4	CCCCCCC=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	3385.1	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,2TBDMS,isomer #4	CCCCCCC=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	3341.6	Standard polar	33892256
1-Dehydro-[8]-gingerdione,3TBDMS,isomer #1	CCCCCCC=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	3725.1	Semi standard non polar	33892256
1-Dehydro-[8]-gingerdione,3TBDMS,isomer #1	CCCCCCC=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	3545.0	Standard non polar	33892256
1-Dehydro-[8]-gingerdione,3TBDMS,isomer #1	CCCCCCC=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	3234.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 10V, Positive-QTOF	splash10-014i-0519000000-158fa419ed4cedbbbc91	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 20V, Positive-QTOF	splash10-004i-3911000000-eb29f50a1a4197e08031	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 40V, Positive-QTOF	splash10-054o-9700000000-d94704c2fcfc5ca3babb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 10V, Negative-QTOF	splash10-014i-0319000000-b422803466a162ba410f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 20V, Negative-QTOF	splash10-014i-1924000000-52fb6642e221f0b7212b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 40V, Negative-QTOF	splash10-0arc-4950000000-a1200e377448af57269f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 10V, Positive-QTOF	splash10-014i-0319000000-02eb95c225f4f8d57367	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 20V, Positive-QTOF	splash10-02bs-1984000000-e76e44112f85e8b6d5b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 40V, Positive-QTOF	splash10-0554-5900000000-50c4cd2efebd2ee99590	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 10V, Negative-QTOF	splash10-014i-0119000000-314ac5fe1251c974be15	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 20V, Negative-QTOF	splash10-0002-0952000000-dc1b12c896369f327760	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Dehydro-[8]-gingerdione 40V, Negative-QTOF	splash10-00o4-3900000000-31e169ee27de5aae2319	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001893

KNApSAcK ID

C00035471

Chemspider ID

34894544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44610342

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1-Dehydro-[8]-gingerdione (HMDB0302132)

MOL for HMDB0302132 (1-Dehydro-[8]-gingerdione)

3D MOL for HMDB0302132 (1-Dehydro-[8]-gingerdione)

3D SDF for HMDB0302132 (1-Dehydro-[8]-gingerdione)

3D-SDF for HMDB0302132 (1-Dehydro-[8]-gingerdione)

PDB for HMDB0302132 (1-Dehydro-[8]-gingerdione)

3D PDB for HMDB0302132 (1-Dehydro-[8]-gingerdione)

SMILES for HMDB0302132 (1-Dehydro-[8]-gingerdione)

INCHI for HMDB0302132 (1-Dehydro-[8]-gingerdione)

Structure for HMDB0302132 (1-Dehydro-[8]-gingerdione)

3D Structure for HMDB0302132 (1-Dehydro-[8]-gingerdione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra