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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:40:28 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039276

Secondary Accession Numbers

HMDB39276

Metabolite Identification

Common Name

[8]-Gingerdione

Description

[8]-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. [8]-Gingerdione has been detected, but not quantified in, herbs and spices. This could make [8]-gingerdione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [8]-Gingerdione.

Structure

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

HMDB0039276
     RDKit          3D
[8]-Gingerdione
 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.5173   -0.0418    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -0.4422   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    0.5122   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    1.0330   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    0.0536   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.9026   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -0.2651    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    0.5190    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.3526   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    0.3071    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0172    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.0171   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.2818    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.7931    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    0.5388    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.0190    1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    0.7957    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    0.0935    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362   -0.1406    1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -0.4048   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -1.1131   -0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -1.6151   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -0.1633   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4771   -0.1764    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2259    1.0250    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004   -0.7324    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663   -0.4885   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -1.5017   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9654    1.4374   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382    0.0562   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.6479   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    1.8004   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.6051   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    0.5253   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -1.5960   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.6005   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.1393    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213    0.3403    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    1.2726    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.4703    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.2290    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.3196    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    0.9405   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    1.7840    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.5786    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751    1.1954    2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428    0.2005    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.7329   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663   -2.3069   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -2.0543   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.5329   -1.2256 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  1  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
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END


  Mrv0541 05061310582D          

 23 23  0  0  0  0            999 V2000
   -8.5737    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
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039276

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,22H,3-9,11,14H2,1-2H3

> <INCHI_KEY>
QDSRAFNZQKMHPZ-UHFFFAOYSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.4232

> <EXACT_MASS>
320.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.31299749799716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.069184846333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.968858372769015

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.656764134299388

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8899480236561335

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
91.48889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039276
     RDKit          3D
[8]-Gingerdione
 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.5173   -0.0418    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -0.4422   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    0.5122   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    1.0330   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    0.0536   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.9026   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -0.2651    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    0.5190    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.3526   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    0.3071    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0172    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.0171   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.2818    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.7931    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    0.5388    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.0190    1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    0.7957    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    0.0935    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362   -0.1406    1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -0.4048   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -1.1131   -0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -1.6151   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -0.1633   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4771   -0.1764    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2259    1.0250    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004   -0.7324    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663   -0.4885   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -1.5017   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9654    1.4374   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382    0.0562   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.6479   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    1.8004   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.6051   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    0.5253   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -1.5960   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.6005   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.1393    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213    0.3403    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    1.2726    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.4703    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.2290    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.3196    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    0.9405   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    1.7840    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.5786    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751    1.1954    2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428    0.2005    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.7329   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663   -2.3069   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -2.0543   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.5329   -1.2256 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  1  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
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  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     -16.004   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     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   16                                                       
CONECT    9   11   15                                                       
CONECT   10   12   15                                                       
CONECT   11    9   17                                                       
CONECT   12   10   18                                                       
CONECT   13   15   19                                                       
CONECT   14   16   17                                                       
CONECT   15    9   10   13                                                  
CONECT   16    8   14   20                                                  
CONECT   17   11   14   21                                                  
CONECT   18   12   19   22                                                  
CONECT   19   13   18   23                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23    2   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0039276
HETATM    1  C1  UNL     1      -6.517  -0.042   1.217  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.693  -0.442  -0.208  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.267   0.512  -1.236  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.912   1.033  -1.366  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.834   0.054  -1.618  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.470  -0.903  -0.559  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.941  -0.265   0.735  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.728   0.519   0.493  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.695   1.353  -0.388  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.502   0.307   1.322  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.604   0.017   0.356  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.383   0.017  -0.862  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.014  -0.282   0.759  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.947   0.793   0.237  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.350   0.539   0.555  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.874   1.019   1.740  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.196   0.796   2.041  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.981   0.093   1.153  1.00  0.00           C  
HETATM   19  O3  UNL     1       8.336  -0.141   1.453  1.00  0.00           O  
HETATM   20  C17 UNL     1       6.504  -0.405  -0.041  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.321  -1.113  -0.925  1.00  0.00           O  
HETATM   22  C18 UNL     1       6.832  -1.615  -2.143  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.178  -0.163  -0.310  1.00  0.00           C  
HETATM   24  H1  UNL     1      -7.477  -0.176   1.760  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.226   1.025   1.362  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.800  -0.732   1.760  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.866  -0.488  -0.338  1.00  0.00           H  
HETATM   28  H5  UNL     1      -6.448  -1.502  -0.347  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.965   1.437  -1.209  1.00  0.00           H  
HETATM   30  H7  UNL     1      -6.638   0.056  -2.235  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.586   1.648  -0.465  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.856   1.800  -2.224  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.221  -0.605  -2.492  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.931   0.525  -2.110  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.269  -1.596  -0.303  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.636  -1.600  -0.937  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.747  -1.139   1.429  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.721   0.340   1.232  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.187   1.273   1.831  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.692  -0.470   2.059  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.295  -1.229   0.269  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.010  -0.320   1.862  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.833   0.940  -0.853  1.00  0.00           H  
HETATM   44  H21 UNL     1       2.683   1.784   0.686  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.256   1.579   2.458  1.00  0.00           H  
HETATM   46  H23 UNL     1       6.575   1.195   2.991  1.00  0.00           H  
HETATM   47  H24 UNL     1       8.743   0.201   2.316  1.00  0.00           H  
HETATM   48  H25 UNL     1       6.758  -0.733  -2.840  1.00  0.00           H  
HETATM   49  H26 UNL     1       7.566  -2.307  -2.610  1.00  0.00           H  
HETATM   50  H27 UNL     1       5.821  -2.054  -2.084  1.00  0.00           H  
HETATM   51  H28 UNL     1       4.764  -0.533  -1.226  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   41   42
CONECT   14   15   43   44
CONECT   15   16   16   23
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   20
CONECT   19   47
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   48   49   50
CONECT   23   51
END

HMDB0039276
     RDKit          3D
[8]-Gingerdione
 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.5173   -0.0418    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6930   -0.4422   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    0.5122   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    1.0330   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    0.0536   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -0.9026   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -0.2651    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    0.5190    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.3526   -0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    0.3071    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.0172    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.0171   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -0.2818    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.7931    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    0.5388    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.0190    1.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    0.7957    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    0.0935    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362   -0.1406    1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -0.4048   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209   -1.1131   -0.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -1.6151   -2.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -0.1633   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4771   -0.1764    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2259    1.0250    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8004   -0.7324    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663   -0.4885   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -1.5017   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9654    1.4374   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382    0.0562   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    1.6479   -0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    1.8004   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -0.6051   -2.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    0.5253   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -1.5960   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.6005   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -1.1393    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7213    0.3403    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    1.2726    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918   -0.4703    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.2290    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -0.3196    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    0.9405   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    1.7840    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562    1.5786    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751    1.1954    2.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428    0.2005    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.7329   -2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663   -2.3069   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -2.0543   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.5329   -1.2256 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  1  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
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-3,5-dodecanedione, 9ci	HMDB
3-(Octadecylcarbamoyl)-2-sulfO-propanoic acid	HMDB

Chemical Formula

C₁₉H₂₈O₄

Average Molecular Weight

320.4232

Monoisotopic Molecular Weight

320.198759384

IUPAC Name

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

Traditional Name

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

CAS Registry Number

77334-06-6

SMILES

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

InChI Identifier

InChI=1S/C19H28O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,22H,3-9,11,14H2,1-2H3

InChI Key

QDSRAFNZQKMHPZ-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039276)

Cellular substructure

Membrane (HMDB: HMDB0039276)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039276)

Source

Exogenous

Food

Food (HMDB: HMDB0039276)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039276)

Not Available

Nutrient (HMDB: HMDB0039276)

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	1.23 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	0.012 g/L	ALOGPS
logP	4.8	ALOGPS
logP	5.07	ChemAxon
logS	-4.4	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	12	ChemAxon
Refractivity	91.49 m³·mol⁻¹	ChemAxon
Polarizability	37.31 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
DeepCCS	[M+H]+	188.312	30932474
DeepCCS	[M-H]-	185.954	30932474
DeepCCS	[M-2H]-	218.839	30932474
DeepCCS	[M+Na]+	194.405	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	180.2	32859911
AllCCS	[M+NH4]+	186.0	32859911
AllCCS	[M+Na]+	186.8	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	185.6	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[8]-Gingerdione	CCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	4216.4	Standard polar	33892256
[8]-Gingerdione	CCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2488.9	Standard non polar	33892256
[8]-Gingerdione	CCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2549.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[8]-Gingerdione,1TMS,isomer #1	CCCCCCCC(=O)CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2585.5	Semi standard non polar	33892256
[8]-Gingerdione,1TMS,isomer #2	CCCCCCCC(=CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2699.1	Semi standard non polar	33892256
[8]-Gingerdione,1TMS,isomer #3	CCCCCCC=C(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2666.1	Semi standard non polar	33892256
[8]-Gingerdione,1TMS,isomer #4	CCCCCCCC(=O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2675.6	Semi standard non polar	33892256
[8]-Gingerdione,1TMS,isomer #5	CCCCCCCC(=O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2685.4	Semi standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #1	CCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2714.2	Semi standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #1	CCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2606.8	Standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #2	CCCCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2708.3	Semi standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #2	CCCCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2605.5	Standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #3	CCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2738.0	Semi standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #3	CCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2642.4	Standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #4	CCCCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2699.2	Semi standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #4	CCCCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2597.3	Standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #5	CCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2824.6	Semi standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #5	CCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2747.2	Standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #6	CCCCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2758.7	Semi standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #6	CCCCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2777.2	Standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #7	CCCCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2805.1	Semi standard non polar	33892256
[8]-Gingerdione,2TMS,isomer #7	CCCCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2710.5	Standard non polar	33892256
[8]-Gingerdione,3TMS,isomer #1	CCCCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2850.8	Semi standard non polar	33892256
[8]-Gingerdione,3TMS,isomer #1	CCCCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2680.1	Standard non polar	33892256
[8]-Gingerdione,3TMS,isomer #2	CCCCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2787.8	Semi standard non polar	33892256
[8]-Gingerdione,3TMS,isomer #2	CCCCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2707.9	Standard non polar	33892256
[8]-Gingerdione,3TMS,isomer #3	CCCCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2815.9	Semi standard non polar	33892256
[8]-Gingerdione,3TMS,isomer #3	CCCCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2650.3	Standard non polar	33892256
[8]-Gingerdione,1TBDMS,isomer #1	CCCCCCCC(=O)CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2834.7	Semi standard non polar	33892256
[8]-Gingerdione,1TBDMS,isomer #2	CCCCCCCC(=CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2945.8	Semi standard non polar	33892256
[8]-Gingerdione,1TBDMS,isomer #3	CCCCCCC=C(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2907.4	Semi standard non polar	33892256
[8]-Gingerdione,1TBDMS,isomer #4	CCCCCCCC(=O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2914.1	Semi standard non polar	33892256
[8]-Gingerdione,1TBDMS,isomer #5	CCCCCCCC(=O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2933.5	Semi standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #1	CCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3191.5	Semi standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #1	CCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2997.0	Standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #2	CCCCCCC=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	3164.0	Semi standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #2	CCCCCCC=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	2993.4	Standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #3	CCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3195.3	Semi standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #3	CCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3049.2	Standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #4	CCCCCCCC(=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	3188.6	Semi standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #4	CCCCCCCC(=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	2986.8	Standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #5	CCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3311.6	Semi standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #5	CCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3155.1	Standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #6	CCCCCCC=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	3234.0	Semi standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #6	CCCCCCC=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	3178.7	Standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #7	CCCCCCC=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	3306.0	Semi standard non polar	33892256
[8]-Gingerdione,2TBDMS,isomer #7	CCCCCCC=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	3093.9	Standard non polar	33892256
[8]-Gingerdione,3TBDMS,isomer #1	CCCCCCCC(=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	3531.0	Semi standard non polar	33892256
[8]-Gingerdione,3TBDMS,isomer #1	CCCCCCCC(=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	3211.8	Standard non polar	33892256
[8]-Gingerdione,3TBDMS,isomer #2	CCCCCCC=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	3460.7	Semi standard non polar	33892256
[8]-Gingerdione,3TBDMS,isomer #2	CCCCCCC=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	3232.9	Standard non polar	33892256
[8]-Gingerdione,3TBDMS,isomer #3	CCCCCCC=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	3518.1	Semi standard non polar	33892256
[8]-Gingerdione,3TBDMS,isomer #3	CCCCCCC=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	3161.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [8]-Gingerdione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9880000000-12d766ee0ebdc4ed69f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [8]-Gingerdione GC-MS (1 TMS) - 70eV, Positive	splash10-0kk9-8395000000-c11a153d567c38e18fe9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [8]-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 - [8]-Gingerdione 10V, Positive-QTOF	splash10-00di-0419000000-f43310c68a7877efd3d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 20V, Positive-QTOF	splash10-004r-3901000000-079168077e44717dd2a0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 40V, Positive-QTOF	splash10-052f-9700000000-fc3e10e2855a0e112c05	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 10V, Negative-QTOF	splash10-014i-0209000000-fbf1ad2b1ed3619081e4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 20V, Negative-QTOF	splash10-014l-1924000000-3df070ef9986fa4ba073	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 40V, Negative-QTOF	splash10-0a5d-7920000000-2f3726e0a0fc481b1232	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 10V, Negative-QTOF	splash10-0udi-0009000000-ecca64a4a86180962a69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 20V, Negative-QTOF	splash10-0670-4915000000-bf7aee19935c2f921576	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 40V, Negative-QTOF	splash10-0573-5900000000-292d8e9bbb6abb01d292	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 10V, Positive-QTOF	splash10-00dr-0529000000-40672c4f1197313f93b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 20V, Positive-QTOF	splash10-000i-1942000000-cede784b1f3685121054	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [8]-Gingerdione 40V, Positive-QTOF	splash10-052r-4900000000-79ad1c156659095f748f	2021-09-23	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

FDB018821

KNApSAcK ID

C00035471

Chemspider ID

30777340

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14440537

PDB ID

Not Available

ChEBI ID

175095

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875731

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 [8]-Gingerdione (HMDB0039276)

MOL for HMDB0039276 ([8]-Gingerdione)

3D MOL for HMDB0039276 ([8]-Gingerdione)

3D SDF for HMDB0039276 ([8]-Gingerdione)

3D-SDF for HMDB0039276 ([8]-Gingerdione)

PDB for HMDB0039276 ([8]-Gingerdione)

3D PDB for HMDB0039276 ([8]-Gingerdione)

SMILES for HMDB0039276 ([8]-Gingerdione)

INCHI for HMDB0039276 ([8]-Gingerdione)

Structure for HMDB0039276 ([8]-Gingerdione)

3D Structure for HMDB0039276 ([8]-Gingerdione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra