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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

HMDB0029476

Secondary Accession Numbers

HMDB29476

Metabolite Identification

Common Name

[10]-Dehydrogingerdione

Description

[10]-Dehydrogingerdione, also known as pyrazolo(3,4-D)pyrimidine, belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Based on a literature review a significant number of articles have been published on [10]-Dehydrogingerdione.

Structure

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

HMDB0029476
     RDKit          3D
[10]-Dehydrogingerdione
 55 55  0  0  0  0  0  0  0  0999 V2000
   -6.1436    1.3412   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    1.6015    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    0.5613    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958   -0.8461    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -1.3742    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.2907    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.0314    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    0.6290    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -0.2976    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    0.3459    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    1.3979   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -0.1501   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -1.3693    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.9480    0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -2.1100    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -1.8872   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.8801   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.3254   -1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.7617   -2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.3014   -2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    2.3763   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975    0.7350   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330    1.2610   -0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460    0.6376    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -0.3217   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    2.0063   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    0.3094   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108    1.6200   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    1.7708    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    2.5715    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2451    0.6605    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821    0.8393    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -1.4618    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -1.1143   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.4610    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.8770   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -2.0411    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.7398    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -0.0871    3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.7991    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.6060    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.6022    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.2460    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.4382    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -0.2986   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.6779   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -3.0434    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -2.6640    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -0.7094   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.2006   -3.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    2.7367   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852    1.1707    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354   -0.4083    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461    0.6018    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -0.7638    0.3726 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  2  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
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
M  END


  Mrv0541 05061304472D          

 25 25  0  0  0  0            999 V2000
   -5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    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  2  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>
HMDB0029476

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/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/h11-15,24H,3-10,16H2,1-2H3/b13-11-

> <INCHI_KEY>
QJDGTTCAEQPSJA-QBFSEMIESA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.4605

> <EXACT_MASS>
346.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.11749974007711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.038845666000001

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.588518523740769

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.586817529414313

> <JCHEM_PKA_STRONGEST_BASIC>
-4.652305848078923

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
101.78419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029476
     RDKit          3D
[10]-Dehydrogingerdione
 55 55  0  0  0  0  0  0  0  0999 V2000
   -6.1436    1.3412   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    1.6015    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    0.5613    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958   -0.8461    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -1.3742    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.2907    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.0314    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    0.6290    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -0.2976    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    0.3459    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    1.3979   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -0.1501   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -1.3693    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.9480    0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -2.1100    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -1.8872   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.8801   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.3254   -1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.7617   -2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.3014   -2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    2.3763   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975    0.7350   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330    1.2610   -0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460    0.6376    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -0.3217   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    2.0063   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    0.3094   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108    1.6200   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    1.7708    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    2.5715    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2451    0.6605    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821    0.8393    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -1.4618    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -1.1143   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.4610    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.8770   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -2.0411    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.7398    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -0.0871    3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.7991    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.6060    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.6022    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.2460    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.4382    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -0.2986   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.6779   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -3.0434    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -2.6640    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -0.7094   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.2006   -3.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    2.7367   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852    1.1707    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354   -0.4083    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461    0.6018    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -0.7638    0.3726 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  2  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
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  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     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336 -16.170   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    HMDB0029476
HETATM    1  C1  UNL     1      -6.144   1.341  -1.279  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.560   1.601   0.104  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.076   0.561   1.047  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.796  -0.846   0.751  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.431  -1.374   0.663  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.565  -1.291   1.860  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.051   0.031   2.288  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.123   0.629   1.248  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.877  -0.298   1.072  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.018   0.346   0.095  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.399   1.398  -0.442  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.313  -0.150  -0.330  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.708  -1.369   0.319  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.706  -1.948   0.954  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.912  -2.110   0.461  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.060  -1.887  -0.030  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.579  -0.880  -0.886  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.978  -0.325  -1.944  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.566   0.762  -2.602  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.769   1.301  -2.205  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.359   2.376  -2.849  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.398   0.735  -1.119  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.633   1.261  -0.684  1.00  0.00           O  
HETATM   24  C20 UNL     1       8.246   0.638   0.448  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.810  -0.322  -0.490  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.602   2.006  -1.994  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.010   0.309  -1.617  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.211   1.620  -1.335  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.495   1.771   0.095  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.028   2.572   0.451  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.245   0.661   0.897  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.982   0.839   2.128  1.00  0.00           H  
HETATM   33  H8  UNL     1      -6.352  -1.462   1.556  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.357  -1.114  -0.214  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.464  -2.461   0.334  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.906  -0.877  -0.230  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.713  -2.041   1.809  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.152  -1.740   2.754  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.473  -0.087   3.268  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.804   0.799   2.499  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.723   1.606   1.510  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.581   0.602   0.241  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.337  -1.246   0.697  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.479  -0.438   2.077  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.168  -0.299  -1.459  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.066   0.678  -0.260  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.867  -3.043   1.106  1.00  0.00           H  
HETATM   48  H23 UNL     1       4.861  -2.664   0.271  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.075  -0.709  -2.372  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.060   1.201  -3.459  1.00  0.00           H  
HETATM   51  H26 UNL     1       7.231   2.737  -2.529  1.00  0.00           H  
HETATM   52  H27 UNL     1       9.185   1.171   0.699  1.00  0.00           H  
HETATM   53  H28 UNL     1       8.535  -0.408   0.218  1.00  0.00           H  
HETATM   54  H29 UNL     1       7.546   0.602   1.307  1.00  0.00           H  
HETATM   55  H30 UNL     1       6.322  -0.764   0.373  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   16   47
CONECT   16   17   48
CONECT   17   18   18   25
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   21   22
CONECT   21   51
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   52   53   54
CONECT   25   55
END

HMDB0029476
     RDKit          3D
[10]-Dehydrogingerdione
 55 55  0  0  0  0  0  0  0  0999 V2000
   -6.1436    1.3412   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602    1.6015    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0762    0.5613    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958   -0.8461    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314   -1.3742    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.2907    1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514    0.0314    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    0.6290    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773   -0.2976    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    0.3459    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    1.3979   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -0.1501   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -1.3693    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.9480    0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -2.1100    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -1.8872   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -0.8801   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.3254   -1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    0.7617   -2.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.3014   -2.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    2.3763   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3975    0.7350   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330    1.2610   -0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2460    0.6376    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8099   -0.3217   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    2.0063   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0103    0.3094   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108    1.6200   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    1.7708    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281    2.5715    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2451    0.6605    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821    0.8393    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3515   -1.4618    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -1.1143   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4642   -2.4610    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.8770   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -2.0411    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1521   -1.7398    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -0.0871    3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.7991    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    1.6060    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.6022    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368   -1.2460    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.4382    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -0.2986   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.6779   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -3.0434    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -2.6640    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -0.7094   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    1.2006   -3.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    2.7367   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852    1.1707    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354   -0.4083    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5461    0.6018    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220   -0.7638    0.3726 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  2  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
 16 48  1  0
 18 49  1  0
 19 50  1  0
 21 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1H-Pyrazolo(3,4-D)pyrimidine	HMDB
Pyrazolo(3,4-D)pyrimidine	HMDB

Chemical Formula

C₂₁H₃₀O₄

Average Molecular Weight

346.4605

Monoisotopic Molecular Weight

346.214409448

IUPAC Name

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

Traditional Name

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

CAS Registry Number

82206-04-0

SMILES

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

InChI Identifier

InChI=1S/C21H30O4/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/h11-15,24H,3-10,16H2,1-2H3/b13-11-

InChI Key

QJDGTTCAEQPSJA-QBFSEMIESA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029476)
Cell membrane (HMDB: HMDB0029476)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029476)

Source

Endogenous

Endogenous (HMDB: HMDB0029476)

Plant

Plant (HMDB: HMDB0029476)

Exogenous

Food

Food (HMDB: HMDB0029476)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029476)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65 - 69.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.24 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	0.0018 g/L	ALOGPS
logP	5.4	ALOGPS
logP	6.04	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	101.78 m³·mol⁻¹	ChemAxon
Polarizability	40.12 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]+	197.82	30932474
DeepCCS	[M-H]-	195.269	30932474
DeepCCS	[M-2H]-	228.968	30932474
DeepCCS	[M+Na]+	205.416	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	188.1	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	194.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[10]-Dehydrogingerdione	CCCCCCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1	4621.2	Standard polar	33892256
[10]-Dehydrogingerdione	CCCCCCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1	2832.3	Standard non polar	33892256
[10]-Dehydrogingerdione	CCCCCCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1	3035.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[10]-Dehydrogingerdione,1TMS,isomer #1	CCCCCCCCCC(=O)CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1	2926.9	Semi standard non polar	33892256
[10]-Dehydrogingerdione,1TMS,isomer #2	CCCCCCCCCC(=CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	3072.6	Semi standard non polar	33892256
[10]-Dehydrogingerdione,1TMS,isomer #3	CCCCCCCCC=C(CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	3022.1	Semi standard non polar	33892256
[10]-Dehydrogingerdione,1TMS,isomer #4	CCCCCCCCCC(=O)C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	3044.6	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TMS,isomer #1	CCCCCCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3118.1	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TMS,isomer #1	CCCCCCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3080.1	Standard non polar	33892256
[10]-Dehydrogingerdione,2TMS,isomer #2	CCCCCCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3065.6	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TMS,isomer #2	CCCCCCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3080.0	Standard non polar	33892256
[10]-Dehydrogingerdione,2TMS,isomer #3	CCCCCCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3095.3	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TMS,isomer #3	CCCCCCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	3050.1	Standard non polar	33892256
[10]-Dehydrogingerdione,2TMS,isomer #4	CCCCCCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3168.1	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TMS,isomer #4	CCCCCCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3173.2	Standard non polar	33892256
[10]-Dehydrogingerdione,3TMS,isomer #1	CCCCCCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3190.9	Semi standard non polar	33892256
[10]-Dehydrogingerdione,3TMS,isomer #1	CCCCCCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3122.9	Standard non polar	33892256
[10]-Dehydrogingerdione,1TBDMS,isomer #1	CCCCCCCCCC(=O)CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	3198.9	Semi standard non polar	33892256
[10]-Dehydrogingerdione,1TBDMS,isomer #2	CCCCCCCCCC(=CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3352.7	Semi standard non polar	33892256
[10]-Dehydrogingerdione,1TBDMS,isomer #3	CCCCCCCCC=C(CC(=O)/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3278.5	Semi standard non polar	33892256
[10]-Dehydrogingerdione,1TBDMS,isomer #4	CCCCCCCCCC(=O)C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3319.4	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TBDMS,isomer #1	CCCCCCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3653.7	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TBDMS,isomer #1	CCCCCCCCCC(=CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3499.9	Standard non polar	33892256
[10]-Dehydrogingerdione,2TBDMS,isomer #2	CCCCCCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3560.0	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TBDMS,isomer #2	CCCCCCCCC=C(CC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3510.6	Standard non polar	33892256
[10]-Dehydrogingerdione,2TBDMS,isomer #3	CCCCCCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3634.3	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TBDMS,isomer #3	CCCCCCCCCC(=O)C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3468.5	Standard non polar	33892256
[10]-Dehydrogingerdione,2TBDMS,isomer #4	CCCCCCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3687.5	Semi standard non polar	33892256
[10]-Dehydrogingerdione,2TBDMS,isomer #4	CCCCCCCCC=C(C=C(/C=C\C1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3560.2	Standard non polar	33892256
[10]-Dehydrogingerdione,3TBDMS,isomer #1	CCCCCCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3928.1	Semi standard non polar	33892256
[10]-Dehydrogingerdione,3TBDMS,isomer #1	CCCCCCCCC=C(C=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3681.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Dehydrogingerdione GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-8791000000-57a1e02f789f9668fea7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Dehydrogingerdione GC-MS (1 TMS) - 70eV, Positive	splash10-0kft-9453200000-674fe6eef274fd8ea3de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Dehydrogingerdione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Dehydrogingerdione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 10V, Positive-QTOF	splash10-002b-0419000000-8b7070ac38d1cb28a359	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 20V, Positive-QTOF	splash10-004i-1911000000-42af3b49aee860e33c63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 40V, Positive-QTOF	splash10-054o-6900000000-b551c7f985bf02fa7999	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 10V, Negative-QTOF	splash10-0002-0309000000-f0946ac1581e7346eb62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 20V, Negative-QTOF	splash10-0002-0924000000-0b14d12e3e691d018c35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 40V, Negative-QTOF	splash10-0690-3932000000-e1d132ae02c6d076e331	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 10V, Negative-QTOF	splash10-002b-0009000000-39a02e3ae3362bef7222	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 20V, Negative-QTOF	splash10-0002-0926000000-cace0b1454d0f4568563	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 40V, Negative-QTOF	splash10-003b-1910000000-4230f31225c270111228	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 10V, Positive-QTOF	splash10-0002-0219000000-fca69cdabe970f773675	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 20V, Positive-QTOF	splash10-03g0-1984000000-f23de446763ad2a690cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Dehydrogingerdione 40V, Positive-QTOF	splash10-0532-9500000000-3bc24ae2d95568f42859	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000599

KNApSAcK ID

C00054553

Chemspider ID

30776778

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750874

PDB ID

Not Available

ChEBI ID

174685

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1809751

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Duggan DE, Streeter KB: Inhibition of ferritin reduction by pyrazolo(3,4d)pyrimidines. Arch Biochem Biophys. 1973 May;156(1):66-70. [PubMed:4740962 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for [10]-Dehydrogingerdione (HMDB0029476)

MOL for HMDB0029476 ([10]-Dehydrogingerdione)

3D MOL for HMDB0029476 ([10]-Dehydrogingerdione)

3D SDF for HMDB0029476 ([10]-Dehydrogingerdione)

3D-SDF for HMDB0029476 ([10]-Dehydrogingerdione)

PDB for HMDB0029476 ([10]-Dehydrogingerdione)

3D PDB for HMDB0029476 ([10]-Dehydrogingerdione)

SMILES for HMDB0029476 ([10]-Dehydrogingerdione)

INCHI for HMDB0029476 ([10]-Dehydrogingerdione)

Structure for HMDB0029476 ([10]-Dehydrogingerdione)

3D Structure for HMDB0029476 ([10]-Dehydrogingerdione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra