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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:18:14 UTC

Update Date

2021-09-23 23:18:14 UTC

HMDB ID

HMDB0303098

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[6]-Gingerdiol acetate methyl ether

Description

[6]-gingerdiol acetate methyl ether 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]-gingerdiol acetate methyl ether is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). [6]-gingerdiol acetate methyl ether can be found in ginger, which makes [6]-gingerdiol acetate methyl ether a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303098
     RDKit          3D
[6]-Gingerdiol acetate methyl ether
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.4330    2.1769    1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    1.2136    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    1.2710   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.3530   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    0.6575   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -0.3433   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.1927   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -0.3464    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.6118    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.0612    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -0.9275   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -0.5239    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -1.0690    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -0.6645    1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    0.3054    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2492    0.7261    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903    0.1269    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707    0.8557   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.8326   -0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    2.4437   -2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    0.4432   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.6426   -0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -2.5758   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -3.9138   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -2.2531   -2.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    2.9621    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    1.6381    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    2.6745    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    0.1869    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    1.6284    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    2.3166   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    1.0785   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    0.3898   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -0.6928   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.7013   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    0.5993    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -0.1945   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.8233   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -0.9790   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    0.3813    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.7106    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    1.0032    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -0.2233    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.9766    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.8935   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -1.8254    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -1.1188    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0388   -0.9557    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8897    0.5813    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2687    0.2586    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775    1.7851   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777    3.3974   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    2.7238   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.9035   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -4.5142   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -4.4074   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -3.8211   -0.1049 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 12  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
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
M  END


  Mrv0541 02241212522D          

 25 25  0  0  0  0            999 V2000
   -3.5458   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    0.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6967   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -1.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    1.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  5 12  1  0  0  0  0
 25 14  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303098

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3

> <INCHI_KEY>
MVMCYBCRYZSVDR-UHFFFAOYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.19586962240656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.7673370093333336

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.165159875225548

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7265590705763456

> <JCHEM_POLAR_SURFACE_AREA>
64.99

> <JCHEM_REFRACTIVITY>
97.8815

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303098
     RDKit          3D
[6]-Gingerdiol acetate methyl ether
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.4330    2.1769    1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    1.2136    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    1.2710   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.3530   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    0.6575   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -0.3433   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.1927   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -0.3464    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.6118    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.0612    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -0.9275   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -0.5239    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -1.0690    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -0.6645    1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    0.3054    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2492    0.7261    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903    0.1269    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707    0.8557   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.8326   -0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    2.4437   -2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    0.4432   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.6426   -0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -2.5758   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -3.9138   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -2.2531   -2.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    2.9621    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    1.6381    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    2.6745    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    0.1869    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    1.6284    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    2.3166   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    1.0785   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    0.3898   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -0.6928   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.7013   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    0.5993    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -0.1945   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.8233   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -0.9790   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    0.3813    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.7106    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    1.0032    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -0.2233    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.9766    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.8935   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -1.8254    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -1.1188    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0388   -0.9557    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8897    0.5813    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2687    0.2586    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775    1.7851   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777    3.3974   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    2.7238   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.9035   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -4.5142   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -4.4074   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -3.8211   -0.1049 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 12  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
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  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      -6.619  -0.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.619   1.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.316   1.948   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.316   3.487   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.598  -1.122   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.598   1.832   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.899   1.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.899  -0.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.316  -1.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.316  -2.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.899  -3.487   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.598  -2.658   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.301  -3.487   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -2.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.417  -3.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.717  -2.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.018  -3.487   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.318  -2.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.619  -3.487   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.598   3.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.982   4.257   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.770   0.212   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.310   0.212   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.546   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000  -1.122   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3   21                                                       
CONECT    5   12                                                            
CONECT    6    7   20                                                       
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   25   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    6                                                            
CONECT   21    4                                                            
CONECT   22   23   24   25                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0303098
HETATM    1  C1  UNL     1       6.433   2.177   1.945  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.414   1.214   1.340  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.544   1.271  -0.147  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.588   0.353  -0.829  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.137   0.658  -0.530  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.319  -0.343  -1.291  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.827  -0.193  -1.115  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.440  -0.346   0.318  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.829  -1.612   0.738  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.005  -0.061   0.599  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.966  -0.928  -0.125  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.343  -0.524   0.256  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.027  -1.069   1.322  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.312  -0.665   1.645  1.00  0.00           C  
HETATM   15  C14 UNL     1      -5.953   0.305   0.902  1.00  0.00           C  
HETATM   16  O2  UNL     1      -7.249   0.726   1.212  1.00  0.00           O  
HETATM   17  C15 UNL     1      -7.890   0.127   2.316  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.271   0.856  -0.170  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.953   1.833  -0.896  1.00  0.00           O  
HETATM   20  C17 UNL     1      -5.332   2.444  -2.001  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.997   0.443  -0.476  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.667  -1.643  -0.859  1.00  0.00           O  
HETATM   23  C19 UNL     1       3.230  -2.576  -1.696  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.565  -3.914  -1.163  1.00  0.00           C  
HETATM   25  O5  UNL     1       3.442  -2.253  -2.892  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.632   2.962   1.208  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.320   1.638   2.301  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.966   2.675   2.840  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.550   0.187   1.696  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.396   1.628   1.603  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.322   2.317  -0.479  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.584   1.078  -0.450  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.802   0.390  -1.920  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.856  -0.693  -0.519  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.941   1.701  -0.843  1.00  0.00           H  
HETATM   36  H11 UNL     1       3.011   0.599   0.559  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.563  -0.194  -2.379  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.542   0.823  -1.470  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.371  -0.979  -1.761  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.026   0.381   0.919  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.874  -1.711   1.716  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.257   1.003   0.421  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.158  -0.223   1.695  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.840  -1.977   0.273  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.904  -0.894  -1.215  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.573  -1.825   1.931  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.828  -1.119   2.500  1.00  0.00           H  
HETATM   48  H23 UNL     1      -8.039  -0.956   2.192  1.00  0.00           H  
HETATM   49  H24 UNL     1      -8.890   0.581   2.483  1.00  0.00           H  
HETATM   50  H25 UNL     1      -7.269   0.259   3.231  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.378   1.785  -2.894  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.878   3.397  -2.229  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.283   2.724  -1.822  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.507   0.904  -1.323  1.00  0.00           H  
HETATM   55  H30 UNL     1       2.653  -4.514  -1.141  1.00  0.00           H  
HETATM   56  H31 UNL     1       4.342  -4.407  -1.760  1.00  0.00           H  
HETATM   57  H32 UNL     1       3.914  -3.821  -0.105  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   22   37
CONECT    7    8   38   39
CONECT    8    9   10   40
CONECT    9   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   13   21
CONECT   13   14   46
CONECT   14   15   15   47
CONECT   15   16   18
CONECT   16   17
CONECT   17   48   49   50
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   51   52   53
CONECT   21   54
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   55   56   57
END

HMDB0303098
     RDKit          3D
[6]-Gingerdiol acetate methyl ether
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.4330    2.1769    1.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    1.2136    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    1.2710   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    0.3530   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    0.6575   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -0.3433   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.1927   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -0.3464    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.6118    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.0612    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -0.9275   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -0.5239    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -1.0690    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -0.6645    1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    0.3054    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2492    0.7261    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903    0.1269    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707    0.8557   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9527    1.8326   -0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3318    2.4437   -2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    0.4432   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.6426   -0.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -2.5758   -1.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -3.9138   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -2.2531   -2.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    2.9621    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    1.6381    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    2.6745    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    0.1869    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    1.6284    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    2.3166   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    1.0785   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    0.3898   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -0.6928   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.7013   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    0.5993    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -0.1945   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.8233   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -0.9790   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    0.3813    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.7106    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    1.0032    0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582   -0.2233    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.9766    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.8935   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -1.8254    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8280   -1.1188    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0388   -0.9557    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8897    0.5813    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2687    0.2586    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775    1.7851   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777    3.3974   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    2.7238   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    0.9035   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -4.5142   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -4.4074   -1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   -3.8211   -0.1049 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 12  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
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3,4-Dimethoxyphenyl)-3-hydroxydecan-5-yl acetic acid	Generator
[6]-Gingerdiol acetic acid methyl ether	Generator

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.4651

Monoisotopic Molecular Weight

352.224974134

IUPAC Name

1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate

Traditional Name

1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3

InChI Key

MVMCYBCRYZSVDR-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
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	4.15	ALOGPS
logP	3.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.17	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.88 m³·mol⁻¹	ChemAxon
Polarizability	41.2 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]+	192.35	32859911
AllCCS	[M+H-H2O]+	189.576	32859911
AllCCS	[M+Na]+	195.649	32859911
AllCCS	[M+NH4]+	194.913	32859911
AllCCS	[M-H]-	190.467	32859911
AllCCS	[M+Na-2H]-	191.855	32859911
AllCCS	[M+HCOO]-	193.53	32859911
DeepCCS	[M+H]+	188.074	30932474
DeepCCS	[M-H]-	185.716	30932474
DeepCCS	[M-2H]-	218.692	30932474
DeepCCS	[M+Na]+	194.554	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]-Gingerdiol acetate methyl ether 10V, Positive-QTOF	splash10-0f7c-0229000000-c64d867e5bdcf11244dc	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 20V, Positive-QTOF	splash10-002f-6954000000-a256075a1e57f306c9de	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 40V, Positive-QTOF	splash10-052f-9610000000-d3edaa25dfb4500b04f8	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 10V, Negative-QTOF	splash10-0udi-1129000000-bd2bd62e5d1717c5d4d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 20V, Negative-QTOF	splash10-0a4l-6947000000-eb583d2e6810d302e605	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 40V, Negative-QTOF	splash10-0a4l-8791000000-f11ecdd0eafd245d8353	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 10V, Positive-QTOF	splash10-002f-2292000000-e3bd055626a743f8212c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 20V, Positive-QTOF	splash10-002f-8591000000-3d6ed9450781461b65f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 40V, Positive-QTOF	splash10-0f6x-5910000000-40ef9d2ca4cb620cb31e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 10V, Negative-QTOF	splash10-0a4i-9010000000-e89b4e2cb94c3a29cf2a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [6]-Gingerdiol acetate methyl ether 40V, Negative-QTOF	splash10-0a4l-9000000000-d1297cbb896a705fc8a2	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

FDB007760

KNApSAcK ID

Not Available

Chemspider ID

9591765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11416878

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]-Gingerdiol acetate methyl ether (HMDB0303098)

MOL for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

3D MOL for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

3D SDF for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

3D-SDF for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

PDB for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

3D PDB for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

SMILES for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

INCHI for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

Structure for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

3D Structure for HMDB0303098 ([6]-Gingerdiol acetate methyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra