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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:19:07 UTC

Update Date

2021-09-23 23:19:07 UTC

HMDB ID

HMDB0303100

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[9]-Gingerol

Description

[9]-gingerol is a member of the class of 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. [9]-gingerol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). [9]-gingerol can be found in ginger, which makes [9]-gingerol a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303100
     RDKit          3D
[9]-Gingerol
 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.5922    2.5306    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182    1.0450    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    0.7531    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373   -0.6917    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.9194   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -0.1483   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.3619   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -1.7938   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -2.0342   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -3.3828   -2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.2164   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -1.4524   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -2.2867    0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.6731    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -1.4178   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.5243    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -0.6009    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    0.2024    2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    1.1106    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    1.9345    2.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606    1.2133    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    2.0755   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    2.8767   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    0.3752   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221    3.0259    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    2.9213   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6800    2.7355    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.7766    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.5201    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314    1.0878   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.3449    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484   -1.3197   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428   -1.0700    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -2.0143   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.6618   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    0.9499   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.4506    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.0360   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.2116   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -2.4626   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -2.1490   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.8189   -3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -3.8637   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -0.1364   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -1.5553   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.3268   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.4945    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -2.3222    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.6447   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -1.3181    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    0.1029    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838    2.5802    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.8051   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    2.7823   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.9975   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    0.4643   -1.2506 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
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 16  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
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 18 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
    8.1169   -0.1768    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
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303100

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
POEQJXMZRAIOBX-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.10688066613247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.950225805666668

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081609827896528

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945873119685892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761472257076247

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
96.9122

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tridecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303100
     RDKit          3D
[9]-Gingerol
 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.5922    2.5306    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182    1.0450    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    0.7531    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373   -0.6917    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.9194   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -0.1483   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.3619   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -1.7938   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -2.0342   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -3.3828   -2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.2164   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -1.4524   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -2.2867    0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.6731    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -1.4178   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.5243    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -0.6009    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    0.2024    2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    1.1106    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    1.9345    2.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606    1.2133    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    2.0755   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    2.8767   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    0.3752   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221    3.0259    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    2.9213   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6800    2.7355    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.7766    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.5201    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314    1.0878   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.3449    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484   -1.3197   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428   -1.0700    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -2.0143   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.6618   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    0.9499   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.4506    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.0360   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.2116   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -2.4626   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -2.1490   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.8189   -3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -3.8637   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -0.1364   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -1.5553   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.3268   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.4945    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -2.3222    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.6447   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -1.3181    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    0.1029    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838    2.5802    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.8051   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    2.7823   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.9975   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    0.4643   -1.2506 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
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 16  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
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 18 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      15.152  -0.330   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                                                            
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   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0303100
HETATM    1  C1  UNL     1      -7.592   2.531   0.803  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.318   1.045   0.888  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.109   0.753   0.021  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.737  -0.692   0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.529  -0.919  -0.867  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.335  -0.148  -0.425  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.144  -0.362  -1.310  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.738  -1.794  -1.332  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.528  -2.034  -2.208  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.180  -3.383  -2.192  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.664  -1.216  -1.875  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.167  -1.452  -0.504  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.683  -2.287   0.238  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.309  -0.673   0.056  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.622  -1.418  -0.025  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.681  -0.524   0.568  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.971  -0.601   1.919  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.928   0.202   2.496  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.633   1.111   1.757  1.00  0.00           C  
HETATM   20  O3  UNL     1       7.607   1.934   2.322  1.00  0.00           O  
HETATM   21  C18 UNL     1       6.361   1.213   0.375  1.00  0.00           C  
HETATM   22  O4  UNL     1       7.028   2.075  -0.333  1.00  0.00           O  
HETATM   23  C19 UNL     1       7.602   2.877  -1.159  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.372   0.375  -0.192  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.122   3.026   1.673  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.134   2.921  -0.119  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.680   2.736   0.732  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.046   0.777   1.935  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.227   0.520   0.554  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.331   1.088  -0.999  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.275   1.345   0.502  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.548  -1.320  -0.387  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.543  -1.070   1.054  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.264  -2.014  -0.815  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.805  -0.662  -1.903  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.509   0.950  -0.381  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.023  -0.451   0.605  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.410   0.036  -2.313  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.300   0.212  -0.853  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.550  -2.463  -1.725  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.521  -2.149  -0.326  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.877  -1.819  -3.253  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.553  -3.864  -1.411  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.549  -0.136  -2.106  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.491  -1.555  -2.559  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.399   0.327  -0.415  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.091  -0.495   1.126  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.596  -2.322   0.592  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.836  -1.645  -1.082  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.414  -1.318   2.500  1.00  0.00           H  
HETATM   51  H27 UNL     1       6.120   0.103   3.570  1.00  0.00           H  
HETATM   52  H28 UNL     1       8.084   2.580   1.711  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.309   2.805  -2.261  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.743   2.782  -1.225  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.498   3.997  -0.983  1.00  0.00           H  
HETATM   56  H32 UNL     1       5.174   0.464  -1.251  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   40   41
CONECT    9   10   11   42
CONECT   10   43
CONECT   11   12   44   45
CONECT   12   13   13   14
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   17   24
CONECT   17   18   50
CONECT   18   19   19   51
CONECT   19   20   21
CONECT   20   52
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   53   54   55
CONECT   24   56
END

HMDB0303100
     RDKit          3D
[9]-Gingerol
 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.5922    2.5306    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182    1.0450    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1095    0.7531    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373   -0.6917    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.9194   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -0.1483   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.3619   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -1.7938   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -2.0342   -2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -3.3828   -2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.2164   -1.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -1.4524   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -2.2867    0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.6731    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220   -1.4178   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -0.5243    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -0.6009    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    0.2024    2.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    1.1106    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    1.9345    2.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606    1.2133    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    2.0755   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    2.8767   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    0.3752   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221    3.0259    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    2.9213   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6800    2.7355    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    0.7766    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.5201    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3314    1.0878   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.3449    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5484   -1.3197   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428   -1.0700    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645   -2.0143   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -0.6618   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    0.9499   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -0.4506    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    0.0360   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.2116   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497   -2.4626   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -2.1490   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -1.8189   -3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -3.8637   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5485   -0.1364   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910   -1.5553   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.3268   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -0.4945    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -2.3222    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.6447   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140   -1.3181    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    0.1029    3.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838    2.5802    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.8051   -2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    2.7823   -1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4979    3.9975   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    0.4643   -1.2506 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
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 16  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
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  0
 18 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

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

POEQJXMZRAIOBX-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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303100)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.03	ALOGPS
logP	4.95	ChemAxon
logS	-4.1	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	13	ChemAxon
Refractivity	96.91 m³·mol⁻¹	ChemAxon
Polarizability	40.11 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]+	189.556	32859911
AllCCS	[M+H-H2O]+	186.707	32859911
AllCCS	[M+Na]+	192.946	32859911
AllCCS	[M+NH4]+	192.19	32859911
AllCCS	[M-H]-	188.942	32859911
AllCCS	[M+Na-2H]-	190.386	32859911
AllCCS	[M+HCOO]-	192.127	32859911
DeepCCS	[M+H]+	192.871	30932474
DeepCCS	[M-H]-	190.513	30932474
DeepCCS	[M-2H]-	223.4	30932474
DeepCCS	[M+Na]+	198.965	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[9]-Gingerol,3TMS,isomer #1	CCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2830.7	Semi standard non polar	33892256
[9]-Gingerol,3TMS,isomer #1	CCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2731.9	Standard non polar	33892256
[9]-Gingerol,3TMS,isomer #1	CCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2959.4	Standard polar	33892256
[9]-Gingerol,3TMS,isomer #2	CCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2753.7	Semi standard non polar	33892256
[9]-Gingerol,3TMS,isomer #2	CCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2672.9	Standard non polar	33892256
[9]-Gingerol,3TMS,isomer #2	CCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2886.8	Standard polar	33892256
[9]-Gingerol,3TBDMS,isomer #1	CCCCCCCCC(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	3516.7	Semi standard non polar	33892256
[9]-Gingerol,3TBDMS,isomer #1	CCCCCCCCC(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	3251.3	Standard non polar	33892256
[9]-Gingerol,3TBDMS,isomer #1	CCCCCCCCC(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	3205.3	Standard polar	33892256
[9]-Gingerol,3TBDMS,isomer #2	CCCCCCCCC(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	3466.9	Semi standard non polar	33892256
[9]-Gingerol,3TBDMS,isomer #2	CCCCCCCCC(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	3185.7	Standard non polar	33892256
[9]-Gingerol,3TBDMS,isomer #2	CCCCCCCCC(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	3139.5	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 - [9]-Gingerol 10V, Positive-QTOF	splash10-014r-0209000000-f08ee792132b168253e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 20V, Positive-QTOF	splash10-01ti-1902000000-590d2a2c9998e9311289	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 40V, Positive-QTOF	splash10-052o-8910000000-cde39bea0355028ad34e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 10V, Negative-QTOF	splash10-000i-0309000000-99dea1eccd034db8551b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 20V, Negative-QTOF	splash10-000f-0902000000-7a953c075289916c9d74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 40V, Negative-QTOF	splash10-0a6u-3900000000-515cbc7737911e72bad6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 10V, Positive-QTOF	splash10-000i-0409000000-75b2ef0d5bd989fac2cc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 20V, Positive-QTOF	splash10-0uds-1945000000-87b560701c1748042b4f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 40V, Positive-QTOF	splash10-000i-4900000000-c19a657dfb9021dc0a06	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 10V, Negative-QTOF	splash10-014j-1309000000-3dc10544cb3a6779d9c5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 20V, Negative-QTOF	splash10-0a4r-4904000000-d11ed03c3f145e5e8a88	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [9]-Gingerol 40V, Negative-QTOF	splash10-0adu-5900000000-179b33fa5135616acb14	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

FDB007773

KNApSAcK ID

Not Available

Chemspider ID

59696445

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24826452

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 [9]-Gingerol (HMDB0303100)

MOL for HMDB0303100 ([9]-Gingerol)

3D MOL for HMDB0303100 ([9]-Gingerol)

3D SDF for HMDB0303100 ([9]-Gingerol)

3D-SDF for HMDB0303100 ([9]-Gingerol)

PDB for HMDB0303100 ([9]-Gingerol)

3D PDB for HMDB0303100 ([9]-Gingerol)

SMILES for HMDB0303100 ([9]-Gingerol)

INCHI for HMDB0303100 ([9]-Gingerol)

Structure for HMDB0303100 ([9]-Gingerol)

3D Structure for HMDB0303100 ([9]-Gingerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra