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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:40:36 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039278

Secondary Accession Numbers

HMDB39278

Metabolite Identification

Common Name

[12]-Gingerdione

Description

[12]-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. [12]-Gingerdione has been detected, but not quantified in, herbs and spices. This could make [12]-gingerdione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on [12]-Gingerdione.

Structure

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

  Mrv0541 05061310582D          

 27 27  0  0  0  0            999 V2000
  -11.4315    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
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27  2  1  0  0  0  0
 27 23  1  0  0  0  0
M  END

HMDB0039278
     RDKit          3D
[12]-Gingerdione
 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.4561    2.8818    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    3.1664    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    2.0851    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    0.7804    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.3884   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -1.6122    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -2.9457    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -3.4025    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -2.7064   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -3.3034   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -2.6258   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -1.1971   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -0.3430   -1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.6993   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.1372   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -0.1406   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    0.4327   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    0.9531   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    1.5011   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882    2.8170   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    3.3464    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.5636    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    3.0744    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218    1.2373    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348    0.4644    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -0.8971    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    0.7045   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9492    3.8687    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718    2.3613    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    2.2292   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993    3.0940    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    4.1801    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    2.3145    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252    2.1322   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147    0.7109    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523    0.5908    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -0.3188   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.1544    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -1.4581    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4650   -1.5494    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -3.6763    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -3.2199   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -3.4105    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -4.5099    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -2.9635   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -1.6399   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -3.1746    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -4.3815   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -3.0817   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -2.7115   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    0.0727    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.5245    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    1.2600    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.3018    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    0.0892   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    1.6681   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    3.5081   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    4.4071    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557    4.0564    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247   -1.3396    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068   -1.4586    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934   -0.9307   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601   -0.3477   -0.5536 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
M  END

  Mrv0541 05061310582D          

 27 27  0  0  0  0            999 V2000
  -11.4315    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
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26 22  1  0  0  0  0
 27  2  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039278

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,26H,3-13,15,18H2,1-2H3

> <INCHI_KEY>
SRGFWRMSKPVJOD-UHFFFAOYSA-N

> <FORMULA>
C23H36O4

> <MOLECULAR_WEIGHT>
376.5295

> <EXACT_MASS>
376.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8455497803734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
6.847459506333333

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.968858372768874

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.656764134296806

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889948023656134

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
109.89289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039278
     RDKit          3D
[12]-Gingerdione
 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.4561    2.8818    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    3.1664    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    2.0851    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    0.7804    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.3884   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -1.6122    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -2.9457    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -3.4025    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -2.7064   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -3.3034   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -2.6258   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -1.1971   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -0.3430   -1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.6993   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.1372   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -0.1406   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    0.4327   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    0.9531   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    1.5011   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882    2.8170   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    3.3464    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.5636    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    3.0744    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218    1.2373    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348    0.4644    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -0.8971    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    0.7045   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9492    3.8687    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718    2.3613    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    2.2292   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993    3.0940    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    4.1801    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    2.3145    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252    2.1322   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147    0.7109    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523    0.5908    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -0.3188   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.1544    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -1.4581    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4650   -1.5494    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -3.6763    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -3.2199   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -3.4105    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -4.5099    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -2.9635   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -1.6399   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -3.1746    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -4.3815   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -3.0817   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -2.7115   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    0.0727    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.5245    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    1.2600    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.3018    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    0.0892   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    1.6681   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    3.5081   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    4.4071    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557    4.0564    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247   -1.3396    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068   -1.4586    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934   -0.9307   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601   -0.3477   -0.5536 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  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     -21.339   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     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   1.540   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   27                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   20                                                       
CONECT   13   15   19                                                       
CONECT   14   16   19                                                       
CONECT   15   13   21                                                       
CONECT   16   14   22                                                       
CONECT   17   19   23                                                       
CONECT   18   20   21                                                       
CONECT   19   13   14   17                                                  
CONECT   20   12   18   24                                                  
CONECT   21   15   18   25                                                  
CONECT   22   16   23   26                                                  
CONECT   23   17   22   27                                                  
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27    2   23                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0039278
HETATM    1  C1  UNL     1      -7.456   2.882   0.394  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.001   3.166   0.732  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.152   2.085   0.063  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.608   0.780   0.626  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.788  -0.388  -0.007  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.322  -1.612   0.612  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.878  -2.946   0.219  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.494  -3.403   0.306  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.522  -2.706  -0.589  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.127  -3.303  -0.403  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.130  -2.626  -1.295  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.058  -1.197  -0.983  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.832  -0.343  -1.407  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.022  -0.699  -0.088  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.099  -0.137  -0.921  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.001  -0.141  -2.123  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.305   0.433  -0.279  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.293   0.953  -1.298  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.456   1.501  -0.587  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.488   2.817  -0.218  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.578   3.346   0.450  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.661   2.564   0.760  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.767   3.074   1.431  1.00  0.00           O  
HETATM   24  C21 UNL     1       7.622   1.237   0.385  1.00  0.00           C  
HETATM   25  O4  UNL     1       8.735   0.464   0.713  1.00  0.00           O  
HETATM   26  C22 UNL     1       8.730  -0.897   0.344  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.537   0.705  -0.281  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.949   3.869   0.266  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.972   2.361   1.241  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.547   2.229  -0.492  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.899   3.094   1.829  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.688   4.180   0.439  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.100   2.315   0.253  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.425   2.132  -1.021  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.415   0.711   1.698  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.652   0.591   0.326  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.742  -0.319  -1.082  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.764  -0.154   0.428  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.249  -1.458   1.738  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.465  -1.549   0.466  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.488  -3.676   0.879  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.302  -3.220  -0.810  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.092  -3.410   1.367  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.395  -4.510   0.034  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.806  -2.964  -1.648  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.516  -1.640  -0.478  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.890  -3.175   0.672  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.213  -4.382  -0.674  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.880  -3.082  -1.133  1.00  0.00           H  
HETATM   50  H23 UNL     1      -0.403  -2.711  -2.371  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.621   0.073   0.603  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.455  -1.525   0.529  1.00  0.00           H  
HETATM   53  H26 UNL     1       3.008   1.260   0.415  1.00  0.00           H  
HETATM   54  H27 UNL     1       3.833  -0.302   0.369  1.00  0.00           H  
HETATM   55  H28 UNL     1       4.653   0.089  -1.907  1.00  0.00           H  
HETATM   56  H29 UNL     1       3.780   1.668  -1.956  1.00  0.00           H  
HETATM   57  H30 UNL     1       4.679   3.508  -0.422  1.00  0.00           H  
HETATM   58  H31 UNL     1       6.597   4.407   0.744  1.00  0.00           H  
HETATM   59  H32 UNL     1       8.756   4.056   1.689  1.00  0.00           H  
HETATM   60  H33 UNL     1       9.725  -1.340   0.588  1.00  0.00           H  
HETATM   61  H34 UNL     1       7.907  -1.459   0.829  1.00  0.00           H  
HETATM   62  H35 UNL     1       8.593  -0.931  -0.753  1.00  0.00           H  
HETATM   63  H36 UNL     1       6.560  -0.348  -0.554  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   13   14
CONECT   14   15   51   52
CONECT   15   16   16   17
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   20   27
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   22   23   24
CONECT   23   59
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   60   61   62
CONECT   27   63
END

HMDB0039278
     RDKit          3D
[12]-Gingerdione
 63 63  0  0  0  0  0  0  0  0999 V2000
   -7.4561    2.8818    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0014    3.1664    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    2.0851    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    0.7804    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.3884   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -1.6122    0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -2.9457    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -3.4025    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -2.7064   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -3.3034   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -2.6258   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -1.1971   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -0.3430   -1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217   -0.6993   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -0.1372   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -0.1406   -2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    0.4327   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    0.9531   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    1.5011   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882    2.8170   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    3.3464    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.5636    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    3.0744    1.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218    1.2373    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348    0.4644    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -0.8971    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    0.7045   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9492    3.8687    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718    2.3613    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5470    2.2292   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8993    3.0940    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883    4.1801    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    2.3145    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252    2.1322   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147    0.7109    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6523    0.5908    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -0.3188   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.1544    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -1.4581    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4650   -1.5494    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -3.6763    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -3.2199   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -3.4105    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -4.5099    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061   -2.9635   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -1.6399   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -3.1746    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128   -4.3815   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -3.0817   -1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -2.7115   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    0.0727    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.5245    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    1.2600    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.3018    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    0.0892   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    1.6681   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6790    3.5081   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    4.4071    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557    4.0564    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247   -1.3396    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068   -1.4586    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934   -0.9307   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601   -0.3477   -0.5536 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 14 51  1  0
 14 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-3,5-hexadecanedione, 9ci	HMDB

Chemical Formula

C₂₃H₃₆O₄

Average Molecular Weight

376.5295

Monoisotopic Molecular Weight

376.26135964

IUPAC Name

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

Traditional Name

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

CAS Registry Number

91815-31-5

SMILES

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

InChI Identifier

InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,26H,3-13,15,18H2,1-2H3

InChI Key

SRGFWRMSKPVJOD-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

Cellular substructure

Membrane (HMDB: HMDB0039278)
Cell membrane (HMDB: HMDB0039278)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039278)

Source

Exogenous

Exogenous (HMDB: HMDB0039278)

Food

Food (HMDB: HMDB0039278)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039278)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039278)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	44 - 45 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.012 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	0.00087 g/L	ALOGPS
logP	6.25	ALOGPS
logP	6.85	ChemAxon
logS	-5.6	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	16	ChemAxon
Refractivity	109.89 m³·mol⁻¹	ChemAxon
Polarizability	45.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	202.974	30932474
DeepCCS	[M-H]-	200.424	30932474
DeepCCS	[M-2H]-	234.003	30932474
DeepCCS	[M+Na]+	210.631	30932474
AllCCS	[M+H]+	201.2	32859911
AllCCS	[M+H-H2O]+	198.7	32859911
AllCCS	[M+NH4]+	203.5	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	202.0	32859911
AllCCS	[M+HCOO]-	204.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[12]-Gingerdione	CCCCCCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	4686.6	Standard polar	33892256
[12]-Gingerdione	CCCCCCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2886.5	Standard non polar	33892256
[12]-Gingerdione	CCCCCCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2997.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[12]-Gingerdione,1TMS,isomer #1	CCCCCCCCCCCC(=O)CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2991.2	Semi standard non polar	33892256
[12]-Gingerdione,1TMS,isomer #2	CCCCCCCCCCCC(=CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	3083.6	Semi standard non polar	33892256
[12]-Gingerdione,1TMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	3063.1	Semi standard non polar	33892256
[12]-Gingerdione,1TMS,isomer #4	CCCCCCCCCCCC(=O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	3079.6	Semi standard non polar	33892256
[12]-Gingerdione,1TMS,isomer #5	CCCCCCCCCCCC(=O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	3078.5	Semi standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #1	CCCCCCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3089.7	Semi standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #1	CCCCCCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2951.1	Standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #2	CCCCCCCCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3095.2	Semi standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #2	CCCCCCCCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2944.0	Standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #3	CCCCCCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3123.6	Semi standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #3	CCCCCCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2978.9	Standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #4	CCCCCCCCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3075.8	Semi standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #4	CCCCCCCCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2942.7	Standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #5	CCCCCCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3210.6	Semi standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #5	CCCCCCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3086.3	Standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #6	CCCCCCCCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3145.9	Semi standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #6	CCCCCCCCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3118.0	Standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #7	CCCCCCCCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3181.5	Semi standard non polar	33892256
[12]-Gingerdione,2TMS,isomer #7	CCCCCCCCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3045.9	Standard non polar	33892256
[12]-Gingerdione,3TMS,isomer #1	CCCCCCCCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3217.9	Semi standard non polar	33892256
[12]-Gingerdione,3TMS,isomer #1	CCCCCCCCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3002.2	Standard non polar	33892256
[12]-Gingerdione,3TMS,isomer #2	CCCCCCCCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3165.7	Semi standard non polar	33892256
[12]-Gingerdione,3TMS,isomer #2	CCCCCCCCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3031.0	Standard non polar	33892256
[12]-Gingerdione,3TMS,isomer #3	CCCCCCCCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3181.6	Semi standard non polar	33892256
[12]-Gingerdione,3TMS,isomer #3	CCCCCCCCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2968.7	Standard non polar	33892256
[12]-Gingerdione,1TBDMS,isomer #1	CCCCCCCCCCCC(=O)CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	3257.4	Semi standard non polar	33892256
[12]-Gingerdione,1TBDMS,isomer #2	CCCCCCCCCCCC(=CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3337.9	Semi standard non polar	33892256
[12]-Gingerdione,1TBDMS,isomer #3	CCCCCCCCCCC=C(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3305.0	Semi standard non polar	33892256
[12]-Gingerdione,1TBDMS,isomer #4	CCCCCCCCCCCC(=O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3324.8	Semi standard non polar	33892256
[12]-Gingerdione,1TBDMS,isomer #5	CCCCCCCCCCCC(=O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3328.9	Semi standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #1	CCCCCCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3589.8	Semi standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #1	CCCCCCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3291.2	Standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #2	CCCCCCCCCCC=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	3556.3	Semi standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #2	CCCCCCCCCCC=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	3283.4	Standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #3	CCCCCCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3600.1	Semi standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #3	CCCCCCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3327.9	Standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #4	CCCCCCCCCCCC(=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	3586.4	Semi standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #4	CCCCCCCCCCCC(=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	3282.9	Standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #5	CCCCCCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3712.9	Semi standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #5	CCCCCCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3443.0	Standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #6	CCCCCCCCCCC=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	3630.8	Semi standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #6	CCCCCCCCCCC=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	3469.4	Standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #7	CCCCCCCCCCC=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	3695.0	Semi standard non polar	33892256
[12]-Gingerdione,2TBDMS,isomer #7	CCCCCCCCCCC=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	3385.0	Standard non polar	33892256
[12]-Gingerdione,3TBDMS,isomer #1	CCCCCCCCCCCC(=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	3923.5	Semi standard non polar	33892256
[12]-Gingerdione,3TBDMS,isomer #1	CCCCCCCCCCCC(=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	3478.9	Standard non polar	33892256
[12]-Gingerdione,3TBDMS,isomer #2	CCCCCCCCCCC=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	3843.7	Semi standard non polar	33892256
[12]-Gingerdione,3TBDMS,isomer #2	CCCCCCCCCCC=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	3497.9	Standard non polar	33892256
[12]-Gingerdione,3TBDMS,isomer #3	CCCCCCCCCCC=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	3901.7	Semi standard non polar	33892256
[12]-Gingerdione,3TBDMS,isomer #3	CCCCCCCCCCC=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	3437.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [12]-Gingerdione GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3921000000-77bfc842d0f07acc8499	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [12]-Gingerdione GC-MS (1 TMS) - 70eV, Positive	splash10-00ai-5391200000-00adf3e90b7713036976	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [12]-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 - [12]-Gingerdione 10V, Positive-QTOF	splash10-004i-0409000000-0b21cd2a5cfa86626763	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 20V, Positive-QTOF	splash10-0059-1921000000-3676b46969eb3861a31f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 40V, Positive-QTOF	splash10-002f-5911000000-6e292421942aa26ec692	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 10V, Negative-QTOF	splash10-004i-0219000000-4519671a7cd7451ff52f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 20V, Negative-QTOF	splash10-004i-0945000000-c4bec6d8e35cd80b42c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 40V, Negative-QTOF	splash10-0a6s-9762000000-06249cd382dfd53af2b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 10V, Positive-QTOF	splash10-004i-0319000000-e083026a491b8d79d5f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 20V, Positive-QTOF	splash10-002u-0936000000-4a7db029ac0e8bea95a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 40V, Positive-QTOF	splash10-000i-4900000000-8a832c83b675df2419bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 10V, Negative-QTOF	splash10-0a4i-0009000000-28567326df8343d12002	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 20V, Negative-QTOF	splash10-0571-6928000000-2265169920f20e54341e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [12]-Gingerdione 40V, Negative-QTOF	splash10-0abl-5901000000-37c559579cd53249a0ba	2021-09-25	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

FDB018823

KNApSAcK ID

Not Available

Chemspider ID

30777341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86251913

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875751

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 [12]-Gingerdione (HMDB0039278)

MOL for HMDB0039278 ([12]-Gingerdione)

3D MOL for HMDB0039278 ([12]-Gingerdione)

3D SDF for HMDB0039278 ([12]-Gingerdione)

3D-SDF for HMDB0039278 ([12]-Gingerdione)

PDB for HMDB0039278 ([12]-Gingerdione)

3D PDB for HMDB0039278 ([12]-Gingerdione)

SMILES for HMDB0039278 ([12]-Gingerdione)

INCHI for HMDB0039278 ([12]-Gingerdione)

Structure for HMDB0039278 ([12]-Gingerdione)

3D Structure for HMDB0039278 ([12]-Gingerdione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra