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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:03 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029852

Secondary Accession Numbers

HMDB29852

Metabolite Identification

Common Name

Methylgingerol

Description

Methylgingerol belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Methylgingerol has been detected, but not quantified in, gingers (Zingiber officinale) and herbs and spices. This could make methylgingerol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methylgingerol.

Structure

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

HMDB0029852
     RDKit          3D
Methylgingerol
 50 50  0  0  0  0  0  0  0  0999 V2000
   -7.2645   -0.4785   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772    0.7049   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    1.1507   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    0.1228   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -0.2745    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.2600    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.5719    1.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.8533   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    0.4107    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    1.3834    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.5628    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.3702   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    0.5509   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.7799   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.9783   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.9505    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155    1.1718    0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    2.4317    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -0.2859    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -1.2708    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -2.5571    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -0.4650    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6909   -0.2150   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102   -1.3549   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1221   -0.7891   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    0.4796    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961    1.5516   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    1.5883   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    2.0137   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.5423   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -0.7869   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.7436    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    0.5996    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -2.2176    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.7660    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -1.6439   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -0.7492   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.2252    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.5265    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -0.7128   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.9776   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    2.6088   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    2.9545   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    2.4071    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    2.6174   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    3.2492    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -2.6423    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -2.8759    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117   -3.3327    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -1.4130    0.1914 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
M  END


  Mrv0541 02241210522D          

 22 22  0  0  0  0            999 V2000
    5.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029852

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3

> <INCHI_KEY>
CTGAPJBPSCUFRO-UHFFFAOYSA-N

> <FORMULA>
C18H28O4

> <MOLECULAR_WEIGHT>
308.4125

> <EXACT_MASS>
308.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.62002747632147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.7624138666666678

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.141830143080327

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.081594883607053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614721709918255

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
87.59150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029852
     RDKit          3D
Methylgingerol
 50 50  0  0  0  0  0  0  0  0999 V2000
   -7.2645   -0.4785   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772    0.7049   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    1.1507   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    0.1228   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -0.2745    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.2600    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.5719    1.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.8533   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    0.4107    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    1.3834    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.5628    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.3702   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    0.5509   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.7799   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.9783   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.9505    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155    1.1718    0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    2.4317    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -0.2859    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -1.2708    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -2.5571    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -0.4650    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6909   -0.2150   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102   -1.3549   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1221   -0.7891   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    0.4796    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961    1.5516   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    1.5883   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    2.0137   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.5423   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -0.7869   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.7436    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    0.5996    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -2.2176    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.7660    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -1.6439   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -0.7492   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.2252    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.5265    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -0.7128   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.9776   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    2.6088   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    2.9545   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    2.4071    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    2.6174   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    3.2492    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -2.6423    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -2.8759    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117   -3.3327    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -1.4130    0.1914 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       9.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.003   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.002  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.003   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -9.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.336   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.003  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -9.335  -1.537   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   11   15                                                       
CONECT   19    8                                                            
CONECT   20    6                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0029852
HETATM    1  C1  UNL     1      -7.264  -0.478  -0.710  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.577   0.705  -0.122  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.348   1.151  -0.844  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.252   0.123  -0.912  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.801  -0.274   0.487  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.686  -1.260   0.505  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.346  -1.572   1.843  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.470  -0.853  -0.274  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.847   0.411   0.176  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.552   1.383   0.350  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.603   0.563   0.431  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.455   0.370  -0.806  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.896   0.551  -0.482  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.470   1.780  -0.681  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.819   1.978  -0.350  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.567   0.951   0.172  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.916   1.172   0.499  1.00  0.00           O  
HETATM   18  C15 UNL     1       7.521   2.432   0.270  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.994  -0.286   0.373  1.00  0.00           C  
HETATM   20  O4  UNL     1       5.807  -1.271   0.900  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.293  -2.557   1.129  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.673  -0.465   0.045  1.00  0.00           C  
HETATM   23  H1  UNL     1      -7.691  -0.215  -1.721  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.610  -1.355  -0.844  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.122  -0.789  -0.087  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.326   0.480   0.946  1.00  0.00           H  
HETATM   27  H5  UNL     1      -7.296   1.552  -0.084  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.576   1.588  -1.826  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.920   2.014  -0.249  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.411   0.542  -1.489  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.574  -0.787  -1.476  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.712  -0.744   0.983  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.582   0.600   1.108  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.059  -2.218   0.060  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.532  -0.766   2.367  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.694  -1.644  -0.259  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.756  -0.749  -1.346  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.901  -0.225   1.158  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.853   1.527   0.888  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.320  -0.713  -1.079  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.096   0.978  -1.638  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.902   2.609  -1.089  1.00  0.00           H  
HETATM   43  H21 UNL     1       5.215   2.955  -0.527  1.00  0.00           H  
HETATM   44  H22 UNL     1       8.596   2.407   0.513  1.00  0.00           H  
HETATM   45  H23 UNL     1       7.457   2.617  -0.821  1.00  0.00           H  
HETATM   46  H24 UNL     1       6.980   3.249   0.767  1.00  0.00           H  
HETATM   47  H25 UNL     1       4.829  -2.642   2.138  1.00  0.00           H  
HETATM   48  H26 UNL     1       4.535  -2.876   0.390  1.00  0.00           H  
HETATM   49  H27 UNL     1       6.112  -3.333   1.023  1.00  0.00           H  
HETATM   50  H28 UNL     1       3.194  -1.413   0.191  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    8   34
CONECT    7   35
CONECT    8    9   36   37
CONECT    9   10   10   11
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   14   22
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   19
CONECT   17   18
CONECT   18   44   45   46
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   47   48   49
CONECT   22   50
END

HMDB0029852
     RDKit          3D
Methylgingerol
 50 50  0  0  0  0  0  0  0  0999 V2000
   -7.2645   -0.4785   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772    0.7049   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    1.1507   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515    0.1228   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010   -0.2745    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.2600    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.5719    1.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.8533   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    0.4107    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    1.3834    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.5628    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.3702   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    0.5509   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.7799   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.9783   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    0.9505    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9155    1.1718    0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5209    2.4317    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   -0.2859    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8074   -1.2708    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -2.5571    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -0.4650    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6909   -0.2150   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102   -1.3549   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1221   -0.7891   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    0.4796    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961    1.5516   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    1.5883   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    2.0137   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.5423   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -0.7869   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -0.7436    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    0.5996    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -2.2176    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -0.7660    2.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937   -1.6439   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -0.7492   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.2252    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.5265    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -0.7128   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.9776   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    2.6088   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    2.9545   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    2.4071    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    2.6174   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    3.2492    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -2.6423    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -2.8759    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117   -3.3327    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -1.4130    0.1914 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈O₄

Average Molecular Weight

308.4125

Monoisotopic Molecular Weight

308.198759384

IUPAC Name

1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one

Traditional Name

1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3

InChI Key

CTGAPJBPSCUFRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Fatty alcohol
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Beta-hydroxy ketone
Fatty acyl
Ketone
Secondary alcohol
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029852)

Cellular substructure

Extracellular (HMDB: HMDB0029852)
Membrane (HMDB: HMDB0029852)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029852)

Source

Endogenous

Endogenous (HMDB: HMDB0029852)

Plant

Plant (HMDB: HMDB0029852)

Exogenous

Food

Food (HMDB: HMDB0029852)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0029852)

Role

Biological role

Energy source (HMDB: HMDB0029852)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029852)

Emulsifier (HMDB: HMDB0029852)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65.5 - 66 °C	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	0.033 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.76	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	87.59 m³·mol⁻¹	ChemAxon
Polarizability	35.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.319	31661259
DarkChem	[M-H]-	180.004	31661259
DeepCCS	[M+H]+	182.198	30932474
DeepCCS	[M-H]-	179.84	30932474
DeepCCS	[M-2H]-	212.725	30932474
DeepCCS	[M+Na]+	188.291	30932474
AllCCS	[M+H]+	180.4	32859911
AllCCS	[M+H-H2O]+	177.3	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	184.1	32859911
AllCCS	[M-H]-	180.6	32859911
AllCCS	[M+Na-2H]-	181.6	32859911
AllCCS	[M+HCOO]-	183.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylgingerol	CCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1	3377.3	Standard polar	33892256
Methylgingerol	CCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1	2345.3	Standard non polar	33892256
Methylgingerol	CCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1	2444.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylgingerol,1TMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C	2378.5	Semi standard non polar	33892256
Methylgingerol,1TMS,isomer #2	CCCCCC(O)CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C	2567.7	Semi standard non polar	33892256
Methylgingerol,1TMS,isomer #3	CCCCCC(O)C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C	2495.2	Semi standard non polar	33892256
Methylgingerol,2TMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2541.4	Semi standard non polar	33892256
Methylgingerol,2TMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2497.6	Standard non polar	33892256
Methylgingerol,2TMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2456.3	Semi standard non polar	33892256
Methylgingerol,2TMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2437.7	Standard non polar	33892256
Methylgingerol,1TBDMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2612.4	Semi standard non polar	33892256
Methylgingerol,1TBDMS,isomer #2	CCCCCC(O)CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2796.6	Semi standard non polar	33892256
Methylgingerol,1TBDMS,isomer #3	CCCCCC(O)C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2736.7	Semi standard non polar	33892256
Methylgingerol,2TBDMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2988.3	Semi standard non polar	33892256
Methylgingerol,2TBDMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2913.9	Standard non polar	33892256
Methylgingerol,2TBDMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2915.2	Semi standard non polar	33892256
Methylgingerol,2TBDMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2825.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methylgingerol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6910000000-b1b49b5899543df53f8f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylgingerol GC-MS (1 TMS) - 70eV, Positive	splash10-0gdi-9254000000-f98025c6d14fd43aad54	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylgingerol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylgingerol 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 - Methylgingerol 10V, Positive-QTOF	splash10-052f-1396000000-30c3061fc643b381581c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 20V, Positive-QTOF	splash10-0006-6931000000-6b93a2fa98a4de6846c7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 40V, Positive-QTOF	splash10-052f-9410000000-7ee4cff809a513140e10	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 10V, Negative-QTOF	splash10-0a4i-0149000000-5082d178dac45efd8738	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 20V, Negative-QTOF	splash10-0a4l-4973000000-1aec73e151a13e9d3b62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 40V, Negative-QTOF	splash10-052g-3910000000-e6e61df97cc10173c1f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 10V, Negative-QTOF	splash10-0a4i-0149000000-629012242905a78b23ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 20V, Negative-QTOF	splash10-059i-2691000000-737203dfffd6260a4c0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 40V, Negative-QTOF	splash10-0a4l-9510000000-373edab68f4dfbbd1ff5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 10V, Positive-QTOF	splash10-0pi3-0697000000-43acc3daf8fd1ee9521e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 20V, Positive-QTOF	splash10-0g4l-2950000000-fd9ee1c1d6e88d315d0e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylgingerol 40V, Positive-QTOF	splash10-0udi-2900000000-60ed82dcb1ab1eef090e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB001073

KNApSAcK ID

Not Available

Chemspider ID

34528032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71391212

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Methylgingerol (HMDB0029852)

MOL for HMDB0029852 (Methylgingerol)

3D MOL for HMDB0029852 (Methylgingerol)

3D SDF for HMDB0029852 (Methylgingerol)

3D-SDF for HMDB0029852 (Methylgingerol)

PDB for HMDB0029852 (Methylgingerol)

3D PDB for HMDB0029852 (Methylgingerol)

SMILES for HMDB0029852 (Methylgingerol)

INCHI for HMDB0029852 (Methylgingerol)

Structure for HMDB0029852 (Methylgingerol)

3D Structure for HMDB0029852 (Methylgingerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra