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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:18:40 UTC

Update Date

2021-09-23 23:18:40 UTC

HMDB ID

HMDB0303099

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Methylgingediol

Description

6-methylgingediol is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 6-methylgingediol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-methylgingediol can be found in ginger, which makes 6-methylgingediol a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303099
     RDKit          3D
6-Methylgingediol
 52 52  0  0  0  0  0  0  0  0999 V2000
    6.4017   -0.8325   -2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -0.6099   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.5814   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.9145    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    1.2328   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676    1.5906    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.6970    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    0.4307    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.8699    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    1.9507    2.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.2155    2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.4065    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -1.1217    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.8224   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.5384   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -0.5594   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -0.2931   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.0261   -3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -0.8610    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914   -0.8776    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558   -1.1819    1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -1.1398    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -0.0104   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119   -0.9339   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.8171   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -1.4940   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -0.4625   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.3415    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    1.4543   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.0017    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    1.7632    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.3673   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    2.1173   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    1.8252   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    3.5204    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    0.1764    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.4470    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    1.2727    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.8012    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.2273    3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.5060    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -1.9698    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -2.1096    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -0.7964   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.3073   -2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -0.8876   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809    0.6950   -3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    0.5538   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -0.3864    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -2.1207    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477   -1.3273    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.3753    2.1483 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  1  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
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END

  Mrv0541 02241220552D          

 22 22  0  0  0  0            999 V2000
    2.8579   -6.6000    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
    4.2868   -6.6000    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
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  1  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 21  1  0  0  0  0
  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303099

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15-16,19-20H,4-8,10,13H2,1-3H3

> <INCHI_KEY>
HDNGHNOEMOMCKM-UHFFFAOYSA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.4284

> <EXACT_MASS>
310.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76624675984145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)decane-3,5-diol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.326211599

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.574321287941501

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.871439221860395

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208398973095154

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
88.73000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)decane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303099
     RDKit          3D
6-Methylgingediol
 52 52  0  0  0  0  0  0  0  0999 V2000
    6.4017   -0.8325   -2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -0.6099   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.5814   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.9145    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    1.2328   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676    1.5906    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.6970    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    0.4307    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.8699    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    1.9507    2.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.2155    2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.4065    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -1.1217    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.8224   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.5384   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -0.5594   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -0.2931   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.0261   -3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -0.8610    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914   -0.8776    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558   -1.1819    1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -1.1398    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -0.0104   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119   -0.9339   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.8171   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -1.4940   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -0.4625   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.3415    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    1.4543   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.0017    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    1.7632    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.3673   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    2.1173   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    1.8252   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    3.5204    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    0.1764    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.4470    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    1.2727    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.8012    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.2273    3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.5060    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -1.9698    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -2.1096    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -0.7964   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.3073   -2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -0.8876   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809    0.6950   -3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    0.5538   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -0.3864    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -2.1207    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477   -1.3273    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.3753    2.1483 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  1  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
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  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       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17                                                            
CONECT   19   13   20                                                       
CONECT   20   19                                                            
CONECT   21    8                                                            
CONECT   22    6                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0303099
HETATM    1  C1  UNL     1       6.402  -0.832  -2.168  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.098  -0.610  -1.417  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.288   0.581  -0.510  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.072   0.915   0.312  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.928   1.233  -0.589  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.668   1.591   0.178  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.854   2.697   0.987  1.00  0.00           O  
HETATM    8  C7  UNL     1       1.177   0.431   1.011  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.077   0.870   1.739  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.198   1.951   2.570  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.713  -0.216   2.532  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.188  -1.407   1.757  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.238  -1.122   0.774  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.921  -0.822  -0.525  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.899  -0.538  -1.491  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.226  -0.559  -1.130  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.259  -0.293  -2.013  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.066   0.026  -3.366  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.554  -0.861   0.179  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.891  -0.878   0.524  1.00  0.00           O  
HETATM   21  C17 UNL     1      -6.256  -1.182   1.852  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.596  -1.140   1.129  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.599  -0.010  -2.864  1.00  0.00           H  
HETATM   24  H2  UNL     1       7.212  -0.934  -1.445  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.332  -1.817  -2.706  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.936  -1.494  -0.785  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.285  -0.462  -2.171  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.168   0.341   0.132  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.623   1.454  -1.125  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.874   0.002   0.947  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.347   1.763   0.983  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.726   0.367  -1.242  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.210   2.117  -1.194  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.882   1.825  -0.569  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.003   3.520   0.459  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.913   0.176   1.814  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.032  -0.447   0.374  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.746   1.273   0.939  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.139   2.801   2.200  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.604   0.227   3.069  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.009  -0.506   3.349  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.343  -1.970   1.309  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.634  -2.110   2.513  1.00  0.00           H  
HETATM   44  H22 UNL     1      -0.898  -0.796  -0.866  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.616  -0.307  -2.501  1.00  0.00           H  
HETATM   46  H24 UNL     1      -5.086  -0.888  -3.967  1.00  0.00           H  
HETATM   47  H25 UNL     1      -5.881   0.695  -3.757  1.00  0.00           H  
HETATM   48  H26 UNL     1      -4.121   0.554  -3.575  1.00  0.00           H  
HETATM   49  H27 UNL     1      -5.900  -0.386   2.565  1.00  0.00           H  
HETATM   50  H28 UNL     1      -5.780  -2.121   2.219  1.00  0.00           H  
HETATM   51  H29 UNL     1      -7.348  -1.327   1.963  1.00  0.00           H  
HETATM   52  H30 UNL     1      -3.837  -1.375   2.148  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   11   38
CONECT   10   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   14   22
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   19
CONECT   17   18
CONECT   18   46   47   48
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   49   50   51
CONECT   22   52
END

HMDB0303099
     RDKit          3D
6-Methylgingediol
 52 52  0  0  0  0  0  0  0  0999 V2000
    6.4017   -0.8325   -2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -0.6099   -1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.5814   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    0.9145    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    1.2328   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676    1.5906    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.6970    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769    0.4307    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    0.8699    1.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    1.9507    2.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.2155    2.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.4065    1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -1.1217    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.8224   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.5384   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -0.5594   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -0.2931   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.0261   -3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -0.8610    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914   -0.8776    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2558   -1.1819    1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -1.1398    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   -0.0104   -2.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119   -0.9339   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3324   -1.8171   -2.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -1.4940   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -0.4625   -2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    0.3415    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228    1.4543   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    0.0017    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    1.7632    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.3673   -1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    2.1173   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    1.8252   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    3.5204    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    0.1764    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -0.4470    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    1.2727    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.8012    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.2273    3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.5060    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -1.9698    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -2.1096    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -0.7964   -0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.3073   -2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -0.8876   -3.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809    0.6950   -3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    0.5538   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -0.3864    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -2.1207    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477   -1.3273    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.3753    2.1483 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  1  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
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O₄

Average Molecular Weight

310.4284

Monoisotopic Molecular Weight

310.214409448

IUPAC Name

1-(3,4-dimethoxyphenyl)decane-3,5-diol

Traditional Name

1-(3,4-dimethoxyphenyl)decane-3,5-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H30O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15-16,19-20H,4-8,10,13H2,1-3H3

InChI Key

HDNGHNOEMOMCKM-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
Phenol ether
Anisole
Alkyl aryl ether
Fatty acyl
Secondary alcohol
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303099)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

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
logP	3.54	ALOGPS
logP	3.33	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	88.73 m³·mol⁻¹	ChemAxon
Polarizability	36.77 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
AllCCS	[M+H]+	182.082	32859911
AllCCS	[M+H-H2O]+	179.01	32859911
AllCCS	[M+Na]+	185.743	32859911
AllCCS	[M+NH4]+	184.926	32859911
AllCCS	[M-H]-	181.207	32859911
AllCCS	[M+Na-2H]-	182.357	32859911
AllCCS	[M+HCOO]-	183.766	32859911
DeepCCS	[M+H]+	182.439	30932474
DeepCCS	[M-H]-	180.081	30932474
DeepCCS	[M-2H]-	212.967	30932474
DeepCCS	[M+Na]+	188.532	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 10V, Positive-QTOF	splash10-01ox-0193000000-084fe1bc7e26a258cc22	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 20V, Positive-QTOF	splash10-002f-8981000000-1e94ba8ac74013de1d7d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 40V, Positive-QTOF	splash10-052f-9420000000-0dc4435301a57065540c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 10V, Negative-QTOF	splash10-0a4i-0149000000-43a89e4cdde063a2f735	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 20V, Negative-QTOF	splash10-052f-2793000000-e8bc781a1e8aaf2c5118	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 40V, Negative-QTOF	splash10-0i6v-3950000000-062adf2bc3f0871d8f91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 10V, Positive-QTOF	splash10-03fu-0295000000-5e3e29e86730dd7615c3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 20V, Positive-QTOF	splash10-004j-3920000000-d5b32ab1c43fb921a93b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 40V, Positive-QTOF	splash10-0udi-5900000000-208291acae8aaf9c7690	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 10V, Negative-QTOF	splash10-0a4i-0009000000-0af3e57fba3e70827472	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 20V, Negative-QTOF	splash10-0a4l-3987000000-0fa09049505b873ed279	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Methylgingediol 40V, Negative-QTOF	splash10-0a6r-7960000000-58ac169dc76947e04434	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007766

KNApSAcK ID

Not Available

Chemspider ID

4477911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319663

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

Not Available

Showing metabocard for 6-Methylgingediol (HMDB0303099)

MOL for HMDB0303099 (6-Methylgingediol)

3D MOL for HMDB0303099 (6-Methylgingediol)

3D SDF for HMDB0303099 (6-Methylgingediol)

3D-SDF for HMDB0303099 (6-Methylgingediol)

PDB for HMDB0303099 (6-Methylgingediol)

3D PDB for HMDB0303099 (6-Methylgingediol)

SMILES for HMDB0303099 (6-Methylgingediol)

INCHI for HMDB0303099 (6-Methylgingediol)

Structure for HMDB0303099 (6-Methylgingediol)

3D Structure for HMDB0303099 (6-Methylgingediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra