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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:24:27 UTC

Update Date

2021-09-23 23:24:27 UTC

HMDB ID

HMDB0303112

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl-[8]-gingerol

Description

Methyl-[8]-gingerol 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. Methyl-[8]-gingerol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl-[8]-gingerol can be found in ginger, which makes methyl-[8]-gingerol a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303112
     RDKit          3D
Methyl-[8]-gingerol
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.3123    0.7652   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    0.4458   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -0.9227   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.5979    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -1.7761   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.5240   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    0.1315    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.3922    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    2.2532   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.1367   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    0.1936    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -0.9022   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.6455    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -0.2309    2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -0.4251    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -1.5489    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -1.6836   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -0.6770   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783   -0.7150   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312   -1.8322   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    0.4762    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    1.4803    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482    2.6202    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    0.6027    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    1.6009   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    1.0908   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -0.1420   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    0.5614   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    1.2049    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -0.9149    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -1.5774   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.6736    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.1682    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -2.4397    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -2.2982   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -0.8119   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    0.2003   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.5385    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.4202    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    1.8724    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.8866   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    0.7405   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    2.1131   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    1.6683    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    0.7664    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -1.2328    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    0.2464    3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -2.3801    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -2.5548   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839   -2.6744   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -2.0703   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216   -1.5353   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401    2.3703    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    3.1530    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839    3.3316    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    1.4774    1.9797 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 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
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END


  Mrv0541 02241212512D          

 24 24  0  0  0  0            999 V2000
   -1.8857   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303112

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3

> <INCHI_KEY>
IKXQNPSOQKPFAU-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.074064137459324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.6515511966666665

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.141828194573822

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.081594671272317

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761472257074294

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
96.7935

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303112
     RDKit          3D
Methyl-[8]-gingerol
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.3123    0.7652   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    0.4458   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -0.9227   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.5979    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -1.7761   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.5240   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    0.1315    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.3922    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    2.2532   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.1367   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    0.1936    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -0.9022   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.6455    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -0.2309    2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -0.4251    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -1.5489    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -1.6836   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -0.6770   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783   -0.7150   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312   -1.8322   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    0.4762    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    1.4803    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482    2.6202    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    0.6027    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    1.6009   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    1.0908   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -0.1420   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    0.5614   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    1.2049    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -0.9149    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -1.5774   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.6736    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.1682    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -2.4397    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -2.2982   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -0.8119   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    0.2003   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.5385    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.4202    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    1.8724    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.8866   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    0.7405   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    2.1131   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    1.6683    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    0.7664    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -1.2328    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    0.2464    3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -2.3801    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -2.5548   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839   -2.6744   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -2.0703   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216   -1.5353   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401    2.3703    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    3.1530    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839    3.3316    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    1.4774    1.9797 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 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
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  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      -3.520  -0.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.854  -1.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.854  -2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.520  -3.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.186  -2.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.186  -1.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.853  -0.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.481  -1.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.815  -0.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.148  -1.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.482  -0.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.816  -1.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.149  -0.330   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.187  -0.330   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.187  -3.410   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.521  -1.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.815   1.210   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.482   1.210   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.483  -1.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.817  -0.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.151  -1.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.484  -0.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.818  -1.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.187  -4.950   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   19                                                       
CONECT   14    2   16                                                       
CONECT   15    3   24                                                       
CONECT   16   14                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0303112
HETATM    1  C1  UNL     1       7.312   0.765  -1.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.838   0.446  -0.577  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.885  -0.923  -0.053  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.738  -1.598   0.543  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.533  -1.776  -0.283  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.808  -0.524  -0.642  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.392   0.131   0.678  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.647   1.392   0.382  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.498   2.253  -0.341  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.395   1.137  -0.420  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.532   0.194   0.322  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.748  -0.902  -0.152  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.119   0.646   1.572  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.115  -0.231   2.213  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.310  -0.425   1.362  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.475  -1.549   0.593  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.598  -1.684  -0.219  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.528  -0.677  -0.233  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.678  -0.715  -1.007  1.00  0.00           O  
HETATM   20  C17 UNL     1      -6.931  -1.832  -1.833  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.379   0.476   0.545  1.00  0.00           C  
HETATM   22  O4  UNL     1      -6.340   1.480   0.512  1.00  0.00           O  
HETATM   23  C19 UNL     1      -6.148   2.620   1.314  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.272   0.603   1.342  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.293   1.601  -1.721  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.845   1.091  -0.091  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.772  -0.142  -1.396  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.327   0.561  -1.585  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.460   1.205   0.104  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.712  -0.915   0.757  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.405  -1.577  -0.835  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.039  -2.674   0.869  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.477  -1.168   1.570  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.767  -2.440   0.223  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.850  -2.298  -1.239  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.838  -0.812  -1.197  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.261   0.200  -1.271  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.738  -0.538   1.274  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.302   0.420   1.241  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.415   1.872   1.360  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.958   2.887  -0.882  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.604   0.741  -1.426  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.146   2.113  -0.589  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.612   1.668   1.462  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.270   0.766   2.324  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.690  -1.233   2.522  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.462   0.246   3.158  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.742  -2.380   0.617  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.755  -2.555  -0.835  1.00  0.00           H  
HETATM   50  H26 UNL     1      -7.284  -2.674  -1.217  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.996  -2.070  -2.386  1.00  0.00           H  
HETATM   52  H28 UNL     1      -7.722  -1.535  -2.567  1.00  0.00           H  
HETATM   53  H29 UNL     1      -5.940   2.370   2.371  1.00  0.00           H  
HETATM   54  H30 UNL     1      -5.246   3.153   0.897  1.00  0.00           H  
HETATM   55  H31 UNL     1      -6.984   3.332   1.169  1.00  0.00           H  
HETATM   56  H32 UNL     1      -4.086   1.477   1.980  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   10   40
CONECT    9   41
CONECT   10   11   42   43
CONECT   11   12   12   13
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   16   24
CONECT   16   17   48
CONECT   17   18   18   49
CONECT   18   19   21
CONECT   19   20
CONECT   20   50   51   52
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   53   54   55
CONECT   24   56
END

HMDB0303112
     RDKit          3D
Methyl-[8]-gingerol
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.3123    0.7652   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8384    0.4458   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854   -0.9227   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.5979    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -1.7761   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -0.5240   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    0.1315    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.3922    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    2.2532   -0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    1.1367   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    0.1936    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -0.9022   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.6455    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -0.2309    2.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -0.4251    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754   -1.5489    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -1.6836   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -0.6770   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783   -0.7150   -1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312   -1.8322   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790    0.4762    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3398    1.4803    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482    2.6202    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    0.6027    1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    1.6009   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    1.0908   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -0.1420   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    0.5614   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    1.2049    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120   -0.9149    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4049   -1.5774   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.6736    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.1682    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -2.4397    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -2.2982   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377   -0.8119   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    0.2003   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.5385    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.4202    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    1.8724    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.8866   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    0.7405   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464    2.1131   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124    1.6683    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    0.7664    2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899   -1.2328    2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    0.2464    3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -2.3801    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -2.5548   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2839   -2.6744   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -2.0703   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216   -1.5353   -2.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9401    2.3703    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    3.1530    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9839    3.3316    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862    1.4774    1.9797 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 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
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3

InChI Key

IKXQNPSOQKPFAU-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

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	4.62	ALOGPS
logP	4.65	ChemAxon
logS	-4.7	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	13	ChemAxon
Refractivity	96.79 m³·mol⁻¹	ChemAxon
Polarizability	40.07 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]+	189.457	32859911
AllCCS	[M+H-H2O]+	186.602	32859911
AllCCS	[M+Na]+	192.854	32859911
AllCCS	[M+NH4]+	192.096	32859911
AllCCS	[M-H]-	188.317	32859911
AllCCS	[M+Na-2H]-	189.786	32859911
AllCCS	[M+HCOO]-	191.552	32859911
DeepCCS	[M+H]+	191.262	30932474
DeepCCS	[M-H]-	188.904	30932474
DeepCCS	[M-2H]-	221.79	30932474
DeepCCS	[M+Na]+	197.355	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl-[8]-gingerol,2TMS,isomer #1	CCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2702.9	Semi standard non polar	33892256
Methyl-[8]-gingerol,2TMS,isomer #1	CCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2668.7	Standard non polar	33892256
Methyl-[8]-gingerol,2TMS,isomer #1	CCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3088.2	Standard polar	33892256
Methyl-[8]-gingerol,2TMS,isomer #2	CCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2622.9	Semi standard non polar	33892256
Methyl-[8]-gingerol,2TMS,isomer #2	CCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2605.0	Standard non polar	33892256
Methyl-[8]-gingerol,2TMS,isomer #2	CCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3011.2	Standard polar	33892256
Methyl-[8]-gingerol,2TBDMS,isomer #1	CCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3153.6	Semi standard non polar	33892256
Methyl-[8]-gingerol,2TBDMS,isomer #1	CCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3057.9	Standard non polar	33892256
Methyl-[8]-gingerol,2TBDMS,isomer #1	CCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3242.6	Standard polar	33892256
Methyl-[8]-gingerol,2TBDMS,isomer #2	CCCCCCCC(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	3088.9	Semi standard non polar	33892256
Methyl-[8]-gingerol,2TBDMS,isomer #2	CCCCCCCC(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	2973.4	Standard non polar	33892256
Methyl-[8]-gingerol,2TBDMS,isomer #2	CCCCCCCC(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	3179.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 10V, Positive-QTOF	splash10-014r-0209000000-c16ade4c6a3a196381d9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 20V, Positive-QTOF	splash10-00ko-3902000000-81131fa623357d712caf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 40V, Positive-QTOF	splash10-0006-9600000000-b2e580f2027c48f6b2d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 10V, Negative-QTOF	splash10-000i-0119000000-ca9c05824f0a0c06fa6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 20V, Negative-QTOF	splash10-05p6-0934000000-6ec70b2093f6b38526d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 40V, Negative-QTOF	splash10-002g-2900000000-7f73badd6cc9ced55bc8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 10V, Positive-QTOF	splash10-0uy0-0309000000-fefb76b3baedfc053639	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 20V, Positive-QTOF	splash10-0uxr-1924000000-ef45371a6bd9cefb8ed3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 40V, Positive-QTOF	splash10-0udi-1900000000-d3c1c7451fd84606c75b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 10V, Negative-QTOF	splash10-014i-0109000000-ad956178990a10c4e043	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 20V, Negative-QTOF	splash10-000i-2925000000-8f49a417729a35846b8e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[8]-gingerol 40V, Negative-QTOF	splash10-0a4l-7930000000-2ad283ab77305e62abe2	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

FDB007813

KNApSAcK ID

Not Available

Chemspider ID

59696449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86217089

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 Methyl-[8]-gingerol (HMDB0303112)

MOL for HMDB0303112 (Methyl-[8]-gingerol)

3D MOL for HMDB0303112 (Methyl-[8]-gingerol)

3D SDF for HMDB0303112 (Methyl-[8]-gingerol)

3D-SDF for HMDB0303112 (Methyl-[8]-gingerol)

PDB for HMDB0303112 (Methyl-[8]-gingerol)

3D PDB for HMDB0303112 (Methyl-[8]-gingerol)

SMILES for HMDB0303112 (Methyl-[8]-gingerol)

INCHI for HMDB0303112 (Methyl-[8]-gingerol)

Structure for HMDB0303112 (Methyl-[8]-gingerol)

3D Structure for HMDB0303112 (Methyl-[8]-gingerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra