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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-01-22 09:25:58 UTC

Update Date

2022-03-07 02:49:28 UTC

HMDB ID

HMDB0005783

Secondary Accession Numbers

HMDB05783

Metabolite Identification

Common Name

Gingerol

Description

Gingerol belongs to the class of organic compounds known as gingerols. Gingerols are compounds containing a gingerol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by a 5-hydroxy-alkane-3-one. Gingerol is a pungent tasting compound. Gingerol is found, on average, in the highest concentration within gingers (Zingiber officinale). Gingerol has also been detected, but not quantified in, several different foods, such as sweet bays (Laurus nobilis), star anises (Illicium verum), ceylon cinnamons (Cinnamomum verum), nutmegs (Myristica fragrans), and caraways (Carum carvi). This could make gingerol a potential biomarker for the consumption of these foods. Gingerol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Gingerol.

Structure

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

HMDB0005783
     RDKit          3D
Gingerol
 47 47  0  0  0  0  0  0  0  0999 V2000
   -7.6311    0.0435   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -0.9894   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.3034   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -1.3617   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.5983   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -1.5951   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -2.5104   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.0420   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -0.0828    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.1854    1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    0.5922    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.1957   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    0.9537    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    2.1997   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.8741    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    2.2980    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883    3.0094    1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    1.0610    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    0.5393    2.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -0.7013    3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.4059    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5017   -0.3536   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553    0.4494   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    0.9153   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -1.6469   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -1.5826   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    0.3798   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    0.2837   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -1.7656   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -2.1085   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    0.1227   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -0.0885   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -2.1908    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.4375   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.6206   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -1.9187   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    0.3402    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.6995    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.5232   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.8722   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    2.6405   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    3.8505   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134    3.9102    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.7434    3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -0.8965    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -1.4868    2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -0.5765    1.4821 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
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  9 10  2  0
  9 11  1  0
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  1 23  1  0
  1 24  1  0
  2 25  1  0
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 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
M  END

  Mrv0541 02231220292D          

 21 21  0  0  0  0            999 V2000
   15.0982  -18.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -17.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3356  -17.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7481  -16.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5731  -16.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855  -15.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5731  -15.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9855  -14.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8104  -14.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5731  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7481  -13.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3356  -13.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7481  -12.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3356  -11.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -11.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0982  -12.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -13.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2733  -12.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8608  -13.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0982  -10.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8104  -15.9461    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
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005783

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3

> <INCHI_KEY>
NLDDIKRKFXEWBK-UHFFFAOYSA-N

> <FORMULA>
C17H26O4

> <MOLECULAR_WEIGHT>
294.3859

> <EXACT_MASS>
294.18310932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75644949558624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.6165198106666674

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081610040240694

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945873119687446

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614721709918255

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
83.10920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gingerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005783
     RDKit          3D
Gingerol
 47 47  0  0  0  0  0  0  0  0999 V2000
   -7.6311    0.0435   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -0.9894   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.3034   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -1.3617   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.5983   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -1.5951   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -2.5104   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.0420   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -0.0828    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.1854    1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    0.5922    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.1957   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    0.9537    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    2.1997   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.8741    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    2.2980    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883    3.0094    1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    1.0610    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    0.5393    2.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -0.7013    3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.4059    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5017   -0.3536   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553    0.4494   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    0.9153   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -1.6469   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -1.5826   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    0.3798   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    0.2837   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -1.7656   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -2.1085   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    0.1227   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -0.0885   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -2.1908    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.4375   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.6206   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -1.9187   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    0.3402    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.6995    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.5232   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.8722   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    2.6405   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    3.8505   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134    3.9102    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.7434    3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -0.8965    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -1.4868    2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -0.5765    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
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  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
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  6 33  1  0
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  8 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      28.183 -33.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.953 -32.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.493 -32.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.263 -31.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.803 -31.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.573 -29.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.803 -28.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.573 -27.098   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      35.113 -27.098   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      32.803 -25.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.263 -25.766   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.493 -24.432   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.263 -23.098   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.493 -21.764   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.953 -21.764   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.183 -23.098   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.953 -24.432   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.643 -23.098   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      25.873 -24.432   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.183 -20.430   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      35.113 -29.766   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   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   12   16                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21    6                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0005783
HETATM    1  C1  UNL     1      -7.631   0.044  -1.619  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.573  -0.989  -1.386  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.215  -0.303  -1.297  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.131  -1.362  -1.059  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.802  -0.598  -0.981  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.718  -1.595  -0.750  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.703  -2.510  -1.821  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.339  -1.042  -0.642  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.125  -0.083   0.448  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.058   0.185   1.186  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.167   0.592   0.719  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.248   0.196  -0.242  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.483   0.954   0.158  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.774   2.200  -0.356  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.900   2.874   0.018  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.767   2.298   0.931  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.888   3.009   1.281  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.525   1.061   1.474  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.427   0.539   2.380  1.00  0.00           O  
HETATM   20  C16 UNL     1       6.303  -0.701   3.003  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.379   0.406   1.075  1.00  0.00           C  
HETATM   22  H1  UNL     1      -8.502  -0.354  -2.219  1.00  0.00           H  
HETATM   23  H2  UNL     1      -8.055   0.449  -0.679  1.00  0.00           H  
HETATM   24  H3  UNL     1      -7.250   0.915  -2.198  1.00  0.00           H  
HETATM   25  H4  UNL     1      -6.518  -1.647  -2.290  1.00  0.00           H  
HETATM   26  H5  UNL     1      -6.760  -1.583  -0.473  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.261   0.380  -0.429  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.023   0.284  -2.194  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.337  -1.766  -0.044  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.136  -2.109  -1.854  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.942   0.123  -0.159  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.710  -0.088  -1.976  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.000  -2.191   0.152  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.739  -3.437  -1.514  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.032  -0.621  -1.591  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.342  -1.919  -0.428  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.520   0.340   1.740  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.074   1.700   0.674  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.027   0.523  -1.288  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.502  -0.872  -0.207  1.00  0.00           H  
HETATM   41  H20 UNL     1       3.074   2.641  -1.079  1.00  0.00           H  
HETATM   42  H21 UNL     1       5.082   3.851  -0.416  1.00  0.00           H  
HETATM   43  H22 UNL     1       7.113   3.910   0.919  1.00  0.00           H  
HETATM   44  H23 UNL     1       6.866  -0.743   3.978  1.00  0.00           H  
HETATM   45  H24 UNL     1       5.213  -0.897   3.191  1.00  0.00           H  
HETATM   46  H25 UNL     1       6.667  -1.487   2.297  1.00  0.00           H  
HETATM   47  H26 UNL     1       4.152  -0.576   1.482  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7   34
CONECT    8    9   35   36
CONECT    9   10   10   11
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   14   21
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   16   17   18
CONECT   17   43
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   44   45   46
CONECT   21   47
END

HMDB0005783
     RDKit          3D
Gingerol
 47 47  0  0  0  0  0  0  0  0999 V2000
   -7.6311    0.0435   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -0.9894   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -0.3034   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -1.3617   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.5983   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -1.5951   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -2.5104   -1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.0420   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -0.0828    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    0.1854    1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    0.5922    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.1957   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    0.9537    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    2.1997   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.8741    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    2.2980    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883    3.0094    1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    1.0610    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272    0.5393    2.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -0.7013    3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.4059    1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5017   -0.3536   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0553    0.4494   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2504    0.9153   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -1.6469   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7602   -1.5826   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    0.3798   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    0.2837   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -1.7656   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -2.1085   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    0.1227   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -0.0885   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0004   -2.1908    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.4375   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.6206   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -1.9187   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    0.3402    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.6995    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.5232   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022   -0.8722   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    2.6405   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    3.8505   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134    3.9102    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.7434    3.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -0.8965    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -1.4868    2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -0.5765    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6g [6]-Gingerol	ChEMBL, HMDB
5-Hydroxy-1-(4-hydroxy-3-methoxtphenyl)-3-decanone	HMDB
5-Hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one	HMDB
6-Gingerol	HMDB
[6]-Gingerol	HMDB
(6)-Gingerol	MeSH, HMDB
10-Gingerol	MeSH, HMDB

Chemical Formula

C₁₇H₂₆O₄

Average Molecular Weight

294.3859

Monoisotopic Molecular Weight

294.18310932

IUPAC Name

5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one

Traditional Name

gingerol

CAS Registry Number

58253-27-3

SMILES

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

InChI Identifier

InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3

InChI Key

NLDDIKRKFXEWBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gingerols. Gingerols are compounds containing a gingerol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by a 5-hydroxy-alkane-3-one.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Gingerol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Beta-hydroxy ketone
Fatty acyl
Ketone
Secondary alcohol
Ether
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a phenylpropanoid (CPD-13494 )

Ontology

Physiological effect

Organoleptic effect

Taste

Pungent

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0005783)
Cell membrane (HMDB: HMDB0005783)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005783)

Source

Exogenous

Exogenous (HMDB: HMDB0005783)

Food

Food (HMDB: HMDB0005783)

Herb and spice

Spice

Herb

Sweet bay (FooDB: FOOD00097)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0005783)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0005783)

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

Analgesic (HMDB: HMDB0005783)
Sedative (HMDB: HMDB0005783)

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0005783)
Antioxidant (HMDB: HMDB0005783)

Agriculture

Pesticide

Fungicide (HMDB: HMDB0005783)
Nematicide (HMDB: HMDB0005783)

Pesticide (HMDB: HMDB0005783)

Pharmaceutical industry

Anti-emetic (HMDB: HMDB0005783)
Hepatoprotective (HMDB: HMDB0005783)

Antineoplastic agent

Cancer preventive (HMDB: HMDB0005783)

Biological role

Hormone antagonist (HMDB: HMDB0005783)
(+)-inotropic (HMDB: HMDB0005783)
Prostaglandin synthesis inhibitor (HMDB: HMDB0005783)
Amphitensive (HMDB: HMDB0005783)
Anti 5-hydroxytryptamine (HMDB: HMDB0005783)
Anti aggregant (HMDB: HMDB0005783)
Anti hepatotoxic (HMDB: HMDB0005783)
Anti histaminic (HMDB: HMDB0005783)
Anti-inflammatory (HMDB: HMDB0005783)
Anti schistosomiac (HMDB: HMDB0005783)
Anti septic (HMDB: HMDB0005783)
Anti seratogenic (HMDB: HMDB0005783)
Anti thromboxane (HMDB: HMDB0005783)
Anti tussive (HMDB: HMDB0005783)
Anti ulcer (HMDB: HMDB0005783)
Cardiodepressant (HMDB: HMDB0005783)
Cardiotonic (HMDB: HMDB0005783)
Cholagogue (HMDB: HMDB0005783)
Depressor (HMDB: HMDB0005783)
Gastrostimulant (HMDB: HMDB0005783)
Hypertensive (HMDB: HMDB0005783)
Hypotensive (HMDB: HMDB0005783)
Larvicide (HMDB: HMDB0005783)
Mutagenic (HMDB: HMDB0005783)
Thermogenic (HMDB: HMDB0005783)

Modulator

Inhibitor

EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor (HMDB: HMDB0005783)

Enzyme inhibitor

Cyclooxygenase inhibitor (HMDB: HMDB0005783)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	30 - 32 °C	Not Available
Boiling Point	567.00 to 568.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	97.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.670 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.62	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	83.11 m³·mol⁻¹	ChemAxon
Polarizability	33.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.304	31661259
DarkChem	[M-H]-	176.384	31661259
DeepCCS	[M+H]+	177.943	30932474
DeepCCS	[M-H]-	175.585	30932474
DeepCCS	[M-2H]-	208.471	30932474
DeepCCS	[M+Na]+	184.036	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.5	32859911
AllCCS	[M+NH4]+	178.7	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	177.6	32859911
AllCCS	[M+HCOO]-	178.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gingerol	CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1	3996.1	Standard polar	33892256
Gingerol	CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1	2339.3	Standard non polar	33892256
Gingerol	CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1	2404.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gingerol,1TMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2383.0	Semi standard non polar	33892256
Gingerol,1TMS,isomer #2	CCCCCC(O)CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2477.3	Semi standard non polar	33892256
Gingerol,1TMS,isomer #3	CCCCCC(O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2564.8	Semi standard non polar	33892256
Gingerol,1TMS,isomer #4	CCCCCC(O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2507.7	Semi standard non polar	33892256
Gingerol,2TMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2416.1	Semi standard non polar	33892256
Gingerol,2TMS,isomer #2	CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2546.5	Semi standard non polar	33892256
Gingerol,2TMS,isomer #3	CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2493.6	Semi standard non polar	33892256
Gingerol,2TMS,isomer #4	CCCCCC(O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2596.1	Semi standard non polar	33892256
Gingerol,2TMS,isomer #5	CCCCCC(O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2514.5	Semi standard non polar	33892256
Gingerol,3TMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2577.7	Semi standard non polar	33892256
Gingerol,3TMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2488.1	Standard non polar	33892256
Gingerol,3TMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2681.0	Standard polar	33892256
Gingerol,3TMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2499.0	Semi standard non polar	33892256
Gingerol,3TMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2432.5	Standard non polar	33892256
Gingerol,3TMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2612.6	Standard polar	33892256
Gingerol,1TBDMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2628.3	Semi standard non polar	33892256
Gingerol,1TBDMS,isomer #2	CCCCCC(O)CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	2711.4	Semi standard non polar	33892256
Gingerol,1TBDMS,isomer #3	CCCCCC(O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2796.5	Semi standard non polar	33892256
Gingerol,1TBDMS,isomer #4	CCCCCC(O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2751.8	Semi standard non polar	33892256
Gingerol,2TBDMS,isomer #1	CCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2881.6	Semi standard non polar	33892256
Gingerol,2TBDMS,isomer #2	CCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2998.2	Semi standard non polar	33892256
Gingerol,2TBDMS,isomer #3	CCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2964.6	Semi standard non polar	33892256
Gingerol,2TBDMS,isomer #4	CCCCCC(O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3059.1	Semi standard non polar	33892256
Gingerol,2TBDMS,isomer #5	CCCCCC(O)C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2986.4	Semi standard non polar	33892256
Gingerol,3TBDMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3254.9	Semi standard non polar	33892256
Gingerol,3TBDMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3049.6	Standard non polar	33892256
Gingerol,3TBDMS,isomer #1	CCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2960.5	Standard polar	33892256
Gingerol,3TBDMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3193.7	Semi standard non polar	33892256
Gingerol,3TBDMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2978.8	Standard non polar	33892256
Gingerol,3TBDMS,isomer #2	CCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2897.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Gingerol EI-B (Non-derivatized)	splash10-000i-3910000000-3c07be71d662410144ab	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Gingerol EI-B (Non-derivatized)	splash10-000i-3910000000-3c07be71d662410144ab	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6900000000-9e3ae5652d5b17b9016d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-7119300000-fbff188e294cacd919c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol LC-ESI-QTOF , positive-QTOF	splash10-004i-0920000000-010ef6242d9f56fa2a72	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-36e283e52cb0ba857d0e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol LC-ESI-QTOF , positive-QTOF	splash10-000i-0900000000-35209ecc08a0fcbe3338	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol LC-ESI-QTOF , positive-QTOF	splash10-000i-1900000000-aefaf0623f9721907b4d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol LC-ESI-QTOF , positive-QTOF	splash10-00du-6900000000-50259fc38798f2830932	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol 30V, Positive-QTOF	splash10-000i-0900000000-35209ecc08a0fcbe3338	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol 40V, Positive-QTOF	splash10-000i-1900000000-aefaf0623f9721907b4d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol 20V, Positive-QTOF	splash10-000i-0900000000-36e283e52cb0ba857d0e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol 10V, Positive-QTOF	splash10-004i-0920000000-010ef6242d9f56fa2a72	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Gingerol 50V, Positive-QTOF	splash10-00du-6900000000-50259fc38798f2830932	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 10V, Positive-QTOF	splash10-004j-0290000000-da571dea1713ff08f13b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 20V, Positive-QTOF	splash10-004i-4930000000-922f5386fa26a96a1bbc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 40V, Positive-QTOF	splash10-0a4l-9400000000-e27c462b7ff389743a4c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 10V, Negative-QTOF	splash10-0006-0290000000-d356007500cff17f32ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 20V, Negative-QTOF	splash10-002f-3930000000-be6a576d74a0f97fb8fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 40V, Negative-QTOF	splash10-0a6r-5900000000-31f35b868a26cada9bf5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 10V, Positive-QTOF	splash10-0551-0590000000-d52178d2e2ff78317f7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 20V, Positive-QTOF	splash10-052k-2940000000-060d47dec6b201c1d70d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 40V, Positive-QTOF	splash10-000i-3900000000-2ea673e61b75d0b2bbe9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 10V, Negative-QTOF	splash10-0a4l-4590000000-b65edb04dc7fdd19e6e3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 20V, Negative-QTOF	splash10-0a4i-6890000000-9e209efe1855c3c2ace7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerol 40V, Negative-QTOF	splash10-0a4r-9700000000-cd27d9c02d1d0d56a954	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gingerol

METLIN ID

Not Available

PubChem Compound

3473

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1384631

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Gingerol (HMDB0005783)

MOL for HMDB0005783 (Gingerol)

3D MOL for HMDB0005783 (Gingerol)

3D SDF for HMDB0005783 (Gingerol)

3D-SDF for HMDB0005783 (Gingerol)

PDB for HMDB0005783 (Gingerol)

3D PDB for HMDB0005783 (Gingerol)

SMILES for HMDB0005783 (Gingerol)

INCHI for HMDB0005783 (Gingerol)

Structure for HMDB0005783 (Gingerol)

3D Structure for HMDB0005783 (Gingerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra