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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:37 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029475

Secondary Accession Numbers

HMDB29475

Metabolite Identification

Common Name

[10]-Gingerdione

Description

[10]-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. Based on a literature review a significant number of articles have been published on [10]-Gingerdione.

Structure

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

HMDB0029475
     RDKit          3D
[10]-Gingerdione
 57 57  0  0  0  0  0  0  0  0999 V2000
   -8.0178    1.6969    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330    0.6676    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371   -0.2471   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287   -1.3398   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -0.7803   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    0.1028   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.6282   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -0.4219   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.2235   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.0066    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    2.1898    0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    0.3595    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.6270    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    1.4518    2.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.0883    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.3278    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -0.3740    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.6220    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -2.2407    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -1.6810   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877   -2.3070   -0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -0.4288   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    0.1706   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.4510   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    0.1962    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260    2.3877   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    2.2833    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8542    1.0895   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872    1.1805    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3417    0.1213    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417   -0.7461   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130    0.3417   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -1.9251   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -2.0263    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.6167   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.1942    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    0.9971   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -0.4073   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    1.1953   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.3419   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -1.0138   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -1.1136   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -0.6003   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.9158   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    0.8273    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -0.7290    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -1.1853    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.1977    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.0841    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    1.4103    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -2.1027    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -3.2302    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -3.2024   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518    2.1513   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    1.4127   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819    1.8930   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.1764   -0.2729 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END


  Mrv0541 05061304472D          

 25 25  0  0  0  0            999 V2000
  -10.0026    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
   -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
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029475

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,24H,3-11,13,16H2,1-2H3

> <INCHI_KEY>
QPSYZJDGMPQMSV-UHFFFAOYSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.57442254442802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.9583221763333345

> <ALOGPS_LOGS>
-4.92

> <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>
100.69089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029475
     RDKit          3D
[10]-Gingerdione
 57 57  0  0  0  0  0  0  0  0999 V2000
   -8.0178    1.6969    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330    0.6676    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371   -0.2471   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287   -1.3398   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -0.7803   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    0.1028   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.6282   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -0.4219   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.2235   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.0066    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    2.1898    0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    0.3595    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.6270    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    1.4518    2.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.0883    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.3278    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -0.3740    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.6220    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -2.2407    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -1.6810   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877   -2.3070   -0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -0.4288   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    0.1706   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.4510   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    0.1962    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260    2.3877   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    2.2833    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8542    1.0895   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872    1.1805    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3417    0.1213    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417   -0.7461   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130    0.3417   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -1.9251   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -2.0263    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.6167   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.1942    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    0.9971   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -0.4073   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    1.1953   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.3419   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -1.0138   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -1.1136   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -0.6003   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.9158   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    0.8273    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -0.7290    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -1.1853    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.1977    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.0841    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    1.4103    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -2.1027    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -3.2302    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -3.2024   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518    2.1513   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    1.4127   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819    1.8930   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.1764   -0.2729 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  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     -18.672   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     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   25                                                            
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   18                                                       
CONECT   11   13   17                                                       
CONECT   12   14   17                                                       
CONECT   13   11   19                                                       
CONECT   14   12   20                                                       
CONECT   15   17   21                                                       
CONECT   16   18   19                                                       
CONECT   17   11   12   15                                                  
CONECT   18   10   16   22                                                  
CONECT   19   13   16   23                                                  
CONECT   20   14   21   24                                                  
CONECT   21   15   20   25                                                  
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25    2   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0029475
HETATM    1  C1  UNL     1      -8.018   1.697   0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.933   0.668   0.686  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.837  -0.247  -0.487  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.829  -1.340  -0.379  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.433  -0.780  -0.200  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.017   0.103  -1.328  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.630   0.628  -1.125  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.574  -0.422  -1.055  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.204   0.224  -0.855  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.139   1.007   0.405  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.364   2.190   0.369  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.195   0.359   1.698  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.625   0.627   1.989  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.925   1.452   2.826  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.711  -0.088   1.280  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.058   0.328   1.844  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.161  -0.374   1.118  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.620  -1.622   1.524  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.645  -2.241   0.833  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.259  -1.681  -0.265  1.00  0.00           C  
HETATM   21  O3  UNL     1       8.288  -2.307  -0.952  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.793  -0.429  -0.666  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.386   0.171  -1.770  1.00  0.00           O  
HETATM   24  C20 UNL     1       6.939   1.451  -2.208  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.771   0.196   0.016  1.00  0.00           C  
HETATM   26  H1  UNL     1      -7.626   2.388  -0.437  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.343   2.283   1.192  1.00  0.00           H  
HETATM   28  H3  UNL     1      -8.854   1.090  -0.119  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.987   1.180   0.899  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.342   0.121   1.587  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.842  -0.746  -0.594  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.613   0.342  -1.405  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.836  -1.925  -1.313  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.009  -2.026   0.474  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.700  -1.617  -0.121  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.374  -0.194   0.734  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.696   0.997  -1.393  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.131  -0.407  -2.329  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.638   1.195  -0.147  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.389   1.342  -1.966  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.550  -1.014  -1.983  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.769  -1.114  -0.207  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.557  -0.600  -0.879  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.007   0.916  -1.708  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.432   0.827   2.515  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.038  -0.729   1.687  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.567  -1.185   1.318  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.650   0.198   0.210  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.062   0.084   2.918  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.181   1.410   1.730  1.00  0.00           H  
HETATM   51  H26 UNL     1       5.168  -2.103   2.382  1.00  0.00           H  
HETATM   52  H27 UNL     1       6.987  -3.230   1.180  1.00  0.00           H  
HETATM   53  H28 UNL     1       8.652  -3.202  -0.707  1.00  0.00           H  
HETATM   54  H29 UNL     1       6.952   2.151  -1.328  1.00  0.00           H  
HETATM   55  H30 UNL     1       5.916   1.413  -2.626  1.00  0.00           H  
HETATM   56  H31 UNL     1       7.682   1.893  -2.923  1.00  0.00           H  
HETATM   57  H32 UNL     1       5.392   1.176  -0.273  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   11   12
CONECT   12   13   45   46
CONECT   13   14   14   15
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   18   25
CONECT   18   19   51
CONECT   19   20   20   52
CONECT   20   21   22
CONECT   21   53
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   54   55   56
CONECT   25   57
END

HMDB0029475
     RDKit          3D
[10]-Gingerdione
 57 57  0  0  0  0  0  0  0  0999 V2000
   -8.0178    1.6969    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330    0.6676    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371   -0.2471   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8287   -1.3398   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -0.7803   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175    0.1028   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.6282   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -0.4219   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.2235   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392    1.0066    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    2.1898    0.3695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    0.3595    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    0.6270    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    1.4518    2.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.0883    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.3278    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -0.3740    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.6220    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -2.2407    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -1.6810   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877   -2.3070   -0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934   -0.4288   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    0.1706   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9388    1.4510   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7709    0.1962    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260    2.3877   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3431    2.2833    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8542    1.0895   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872    1.1805    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3417    0.1213    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417   -0.7461   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130    0.3417   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -1.9251   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -2.0263    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.6167   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.1942    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957    0.9971   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -0.4073   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    1.1953   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.3419   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -1.0138   -1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -1.1136   -0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -0.6003   -0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.9158   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321    0.8273    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -0.7290    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -1.1853    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.1977    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    0.0841    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    1.4103    1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680   -2.1027    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874   -3.2302    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519   -3.2024   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518    2.1513   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    1.4127   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819    1.8930   -2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923    1.1764   -0.2729 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-3,5-tetradecanedione	HMDB

Chemical Formula

C₂₁H₃₂O₄

Average Molecular Weight

348.4764

Monoisotopic Molecular Weight

348.230059512

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,24H,3-11,13,16H2,1-2H3

InChI Key

QPSYZJDGMPQMSV-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: HMDB0029475)

Cellular substructure

Membrane (HMDB: HMDB0029475)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029475)

Source

Exogenous

Food

Food (HMDB: HMDB0029475)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Endogenous (HMDB: HMDB0029475)

Plant

Plant (HMDB: HMDB0029475)

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
Water Solubility	0.0042 g/L	ALOGPS
logP	5.6	ALOGPS
logP	5.96	ChemAxon
logS	-4.9	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	14	ChemAxon
Refractivity	100.69 m³·mol⁻¹	ChemAxon
Polarizability	41.57 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]+	195.521	30932474
DeepCCS	[M-H]-	193.016	30932474
DeepCCS	[M-2H]-	226.173	30932474
DeepCCS	[M+Na]+	201.981	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.9	32859911
AllCCS	[M+Na]+	195.6	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	194.0	32859911
AllCCS	[M+HCOO]-	195.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[10]-Gingerdione	CCCCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	4458.5	Standard polar	33892256
[10]-Gingerdione	CCCCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2691.5	Standard non polar	33892256
[10]-Gingerdione	CCCCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2775.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[10]-Gingerdione,1TMS,isomer #1	CCCCCCCCCC(=O)CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2784.3	Semi standard non polar	33892256
[10]-Gingerdione,1TMS,isomer #2	CCCCCCCCCC(=CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2888.4	Semi standard non polar	33892256
[10]-Gingerdione,1TMS,isomer #3	CCCCCCCCC=C(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2864.1	Semi standard non polar	33892256
[10]-Gingerdione,1TMS,isomer #4	CCCCCCCCCC(=O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2875.4	Semi standard non polar	33892256
[10]-Gingerdione,1TMS,isomer #5	CCCCCCCCCC(=O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2878.8	Semi standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #1	CCCCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2901.3	Semi standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #1	CCCCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2780.3	Standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #2	CCCCCCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2901.1	Semi standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #2	CCCCCCCCC=C(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2776.7	Standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #3	CCCCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2929.3	Semi standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #3	CCCCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2812.4	Standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #4	CCCCCCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2886.4	Semi standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #4	CCCCCCCCCC(=O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2771.3	Standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #5	CCCCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3016.6	Semi standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #5	CCCCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2918.0	Standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #6	CCCCCCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2951.8	Semi standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #6	CCCCCCCCC=C(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2947.7	Standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #7	CCCCCCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2991.3	Semi standard non polar	33892256
[10]-Gingerdione,2TMS,isomer #7	CCCCCCCCC=C(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2879.8	Standard non polar	33892256
[10]-Gingerdione,3TMS,isomer #1	CCCCCCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3031.6	Semi standard non polar	33892256
[10]-Gingerdione,3TMS,isomer #1	CCCCCCCCCC(=CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2842.8	Standard non polar	33892256
[10]-Gingerdione,3TMS,isomer #2	CCCCCCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2975.4	Semi standard non polar	33892256
[10]-Gingerdione,3TMS,isomer #2	CCCCCCCCC=C(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2870.1	Standard non polar	33892256
[10]-Gingerdione,3TMS,isomer #3	CCCCCCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2997.2	Semi standard non polar	33892256
[10]-Gingerdione,3TMS,isomer #3	CCCCCCCCC=C(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2810.9	Standard non polar	33892256
[10]-Gingerdione,1TBDMS,isomer #1	CCCCCCCCCC(=O)CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	3040.7	Semi standard non polar	33892256
[10]-Gingerdione,1TBDMS,isomer #2	CCCCCCCCCC(=CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3139.4	Semi standard non polar	33892256
[10]-Gingerdione,1TBDMS,isomer #3	CCCCCCCCC=C(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3104.2	Semi standard non polar	33892256
[10]-Gingerdione,1TBDMS,isomer #4	CCCCCCCCCC(=O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3118.7	Semi standard non polar	33892256
[10]-Gingerdione,1TBDMS,isomer #5	CCCCCCCCCC(=O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3127.5	Semi standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #1	CCCCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3390.1	Semi standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #1	CCCCCCCCCC(=CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3146.6	Standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #2	CCCCCCCCC=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	3355.3	Semi standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #2	CCCCCCCCC=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	3139.6	Standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #3	CCCCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3395.6	Semi standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #3	CCCCCCCCCC(=O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3190.0	Standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #4	CCCCCCCCCC(=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	3388.0	Semi standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #4	CCCCCCCCCC(=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	3135.9	Standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #5	CCCCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3512.3	Semi standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #5	CCCCCCCCCC(=CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3299.9	Standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #6	CCCCCCCCC=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	3431.2	Semi standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #6	CCCCCCCCC=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	3325.4	Standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #7	CCCCCCCCC=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	3497.2	Semi standard non polar	33892256
[10]-Gingerdione,2TBDMS,isomer #7	CCCCCCCCC=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	3239.8	Standard non polar	33892256
[10]-Gingerdione,3TBDMS,isomer #1	CCCCCCCCCC(=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	3727.6	Semi standard non polar	33892256
[10]-Gingerdione,3TBDMS,isomer #1	CCCCCCCCCC(=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	3345.0	Standard non polar	33892256
[10]-Gingerdione,3TBDMS,isomer #2	CCCCCCCCC=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	3649.7	Semi standard non polar	33892256
[10]-Gingerdione,3TBDMS,isomer #2	CCCCCCCCC=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	3364.5	Standard non polar	33892256
[10]-Gingerdione,3TBDMS,isomer #3	CCCCCCCCC=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	3707.8	Semi standard non polar	33892256
[10]-Gingerdione,3TBDMS,isomer #3	CCCCCCCCC=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	3298.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Gingerdione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6960000000-b01f7649ba1f2d5de3df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Gingerdione GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-9382300000-0c092aaf28e8599adc9f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-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 - [10]-Gingerdione 10V, Positive-QTOF	splash10-0002-0409000000-6e9f6fe4cbfebe1235fc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 20V, Positive-QTOF	splash10-06vr-1911000000-aa815f5a291e6fe4fe1e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 40V, Positive-QTOF	splash10-0kbf-7900000000-fb3abfcc3903c81fde3d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 10V, Negative-QTOF	splash10-0002-0209000000-d347e3247bb097945f5e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 20V, Negative-QTOF	splash10-00mk-0935000000-6beec9212a8388cd154e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 40V, Negative-QTOF	splash10-0aor-9852000000-36df57ad73c7c49bad8d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 10V, Positive-QTOF	splash10-0002-0319000000-4b8714806129ce6b5121	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 20V, Positive-QTOF	splash10-01p9-1934000000-b08473fac20eaba98eee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 40V, Positive-QTOF	splash10-0kac-8900000000-5a4aaa701db0b04b6d03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 10V, Negative-QTOF	splash10-004i-0009000000-8a7e9f8f21fb0d1d5f4c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 20V, Negative-QTOF	splash10-002k-4927000000-839197fbdd3c305c37f2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Gingerdione 40V, Negative-QTOF	splash10-059l-4900000000-6c74841f111152cc86ce	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

FDB000598

KNApSAcK ID

C00035469

Chemspider ID

30776777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14440539

PDB ID

Not Available

ChEBI ID

175457

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for [10]-Gingerdione (HMDB0029475)

MOL for HMDB0029475 ([10]-Gingerdione)

3D MOL for HMDB0029475 ([10]-Gingerdione)

3D SDF for HMDB0029475 ([10]-Gingerdione)

3D-SDF for HMDB0029475 ([10]-Gingerdione)

PDB for HMDB0029475 ([10]-Gingerdione)

3D PDB for HMDB0029475 ([10]-Gingerdione)

SMILES for HMDB0029475 ([10]-Gingerdione)

INCHI for HMDB0029475 ([10]-Gingerdione)

Structure for HMDB0029475 ([10]-Gingerdione)

3D Structure for HMDB0029475 ([10]-Gingerdione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra