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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:21:52 UTC

Update Date

2022-03-07 02:53:47 UTC

HMDB ID

HMDB0033616

Secondary Accession Numbers

HMDB33616

Metabolite Identification

Common Name

(S)-[10]-Gingerol

Description

(S)-[10]-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 (S)-[10]-Gingerol is a musk and woody tasting compound (S)-[10]-Gingerol has been detected, but not quantified in, gingers (Zingiber officinale) and herbs and spices. This could make (S)-[10]-gingerol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-[10]-Gingerol.

Structure

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

HMDB0033616
     RDKit          3D
(S)-[10]-Gingerol
 59 59  0  0  0  0  0  0  0  0999 V2000
    8.7237    0.4530   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102    0.5905   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    1.3225   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    1.4880   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    0.1595    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    0.3518    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -1.0098    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -1.8907    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -1.3889   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -1.1747    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.2602    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -0.7846   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.5822   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    0.4679    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.6665   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -1.3939   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -0.1548   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685    1.0339   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    2.2245   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846    2.1927   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068    3.3486   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    0.9830    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344    1.0153    0.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.1117    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -0.1984   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -0.5019   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711    1.2586   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    0.3826   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -0.4327    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    1.1936    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    0.7937   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    2.3288   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    2.1711    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    1.9826   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.4112   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321   -0.3388    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    0.9019    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.9109    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.9638    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -1.5075    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -2.8788    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -2.1102   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -2.1968   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -0.5127   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -2.1503    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    0.6507    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -1.5441   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.1701   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -2.6366   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -1.8322    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -1.3864   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -2.2506   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    0.9982   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    3.1472   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889    4.2135   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5227    0.1497    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8990   -0.5220    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7541   -0.9581    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493   -1.1332    0.3365 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
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END


  Mrv0541 05061307142D          

 25 25  0  0  0  0            999 V2000
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25  2  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033616

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3

> <INCHI_KEY>
AIULWNKTYPZYAN-UHFFFAOYSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.13650332104379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.3947944706666675

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.081609827896518

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945873119685892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614722570762487

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
101.51319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033616
     RDKit          3D
(S)-[10]-Gingerol
 59 59  0  0  0  0  0  0  0  0999 V2000
    8.7237    0.4530   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102    0.5905   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    1.3225   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    1.4880   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    0.1595    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    0.3518    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -1.0098    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -1.8907    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -1.3889   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -1.1747    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.2602    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -0.7846   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.5822   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    0.4679    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.6665   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -1.3939   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -0.1548   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685    1.0339   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    2.2245   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846    2.1927   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068    3.3486   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    0.9830    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344    1.0153    0.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.1117    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -0.1984   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -0.5019   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711    1.2586   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    0.3826   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -0.4327    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    1.1936    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    0.7937   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    2.3288   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    2.1711    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    1.9826   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.4112   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321   -0.3388    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    0.9019    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.9109    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.9638    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -1.5075    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -2.8788    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -2.1102   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -2.1968   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -0.5127   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -2.1503    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    0.6507    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -1.5441   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.1701   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -2.6366   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -1.8322    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -1.3864   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -2.2506   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    0.9982   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    3.1472   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889    4.2135   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5227    0.1497    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8990   -0.5220    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7541   -0.9581    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493   -1.1332    0.3365 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
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   25                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   18                                                       
CONECT   11   13   17                                                       
CONECT   12   14   17                                                       
CONECT   13   11   19                                                       
CONECT   14   12   20                                                       
CONECT   15   17   21                                                       
CONECT   16   18   19                                                       
CONECT   17   11   12   15                                                  
CONECT   18   10   16   22                                                  
CONECT   19   13   16   23                                                  
CONECT   20   14   21   24                                                  
CONECT   21   15   20   25                                                  
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25    2   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0033616
HETATM    1  C1  UNL     1       8.724   0.453  -1.020  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.510   0.590  -0.155  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.411   1.323  -0.909  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.173   1.488  -0.087  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.586   0.159   0.347  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.336   0.352   1.178  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.830  -1.010   1.574  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.476  -1.891   0.432  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.405  -1.389  -0.477  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.090  -1.175   0.190  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.165  -0.260   1.205  1.00  0.00           O  
HETATM   12  C11 UNL     1      -0.964  -0.785  -0.822  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.250  -0.582  -0.116  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.440   0.468   0.458  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.258  -1.666  -0.137  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.348  -1.394  -1.147  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.091  -0.155  -0.897  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.669   1.034  -1.453  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.358   2.225  -1.231  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.485   2.193  -0.435  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.207   3.349  -0.183  1.00  0.00           O  
HETATM   22  C19 UNL     1      -6.911   0.983   0.127  1.00  0.00           C  
HETATM   23  O4  UNL     1      -8.034   1.015   0.907  1.00  0.00           O  
HETATM   24  C20 UNL     1      -8.574  -0.112   1.531  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.215  -0.198  -0.101  1.00  0.00           C  
HETATM   26  H1  UNL     1       9.230  -0.502  -0.770  1.00  0.00           H  
HETATM   27  H2  UNL     1       9.471   1.259  -0.855  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.410   0.383  -2.080  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.167  -0.433   0.122  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.802   1.194   0.743  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.219   0.794  -1.862  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.796   2.329  -1.153  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.347   2.171   0.766  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.411   1.983  -0.723  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.352  -0.411  -0.575  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.332  -0.339   0.999  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.617   0.902   2.107  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.555   0.911   0.627  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.059  -0.964   2.369  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.708  -1.508   2.087  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.164  -2.879   0.855  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.383  -2.110  -0.160  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.248  -2.197  -1.252  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.757  -0.513  -1.060  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.234  -2.150   0.610  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.113   0.651   0.982  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.097  -1.544  -1.602  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.689   0.170  -1.357  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.797  -2.637  -0.414  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.707  -1.832   0.881  1.00  0.00           H  
HETATM   51  H26 UNL     1      -3.852  -1.386  -2.161  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.048  -2.251  -1.174  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.780   0.998  -2.067  1.00  0.00           H  
HETATM   54  H29 UNL     1      -4.998   3.147  -1.685  1.00  0.00           H  
HETATM   55  H30 UNL     1      -6.889   4.213  -0.595  1.00  0.00           H  
HETATM   56  H31 UNL     1      -9.523   0.150   2.057  1.00  0.00           H  
HETATM   57  H32 UNL     1      -7.899  -0.522   2.317  1.00  0.00           H  
HETATM   58  H33 UNL     1      -8.754  -0.958   0.830  1.00  0.00           H  
HETATM   59  H34 UNL     1      -6.549  -1.133   0.337  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   12   45
CONECT   11   46
CONECT   12   13   47   48
CONECT   13   14   14   15
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   18   25
CONECT   18   19   53
CONECT   19   20   20   54
CONECT   20   21   22
CONECT   21   55
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   56   57   58
CONECT   25   59
END

HMDB0033616
     RDKit          3D
(S)-[10]-Gingerol
 59 59  0  0  0  0  0  0  0  0999 V2000
    8.7237    0.4530   -1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102    0.5905   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4113    1.3225   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    1.4880   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860    0.1595    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    0.3518    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -1.0098    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -1.8907    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -1.3889   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899   -1.1747    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.2602    1.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -0.7846   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.5822   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    0.4679    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.6665   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -1.3939   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -0.1548   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685    1.0339   -1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584    2.2245   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846    2.1927   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2068    3.3486   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9106    0.9830    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0344    1.0153    0.9067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.1117    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -0.1984   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2299   -0.5019   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4711    1.2586   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    0.3826   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -0.4327    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    1.1936    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    0.7937   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    2.3288   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    2.1711    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110    1.9826   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.4112   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321   -0.3388    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    0.9019    2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.9109    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586   -0.9638    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -1.5075    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -2.8788    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -2.1102   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -2.1968   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572   -0.5127   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   -2.1503    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135    0.6507    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -1.5441   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.1701   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -2.6366   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -1.8322    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519   -1.3864   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -2.2506   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    0.9982   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    3.1472   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889    4.2135   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5227    0.1497    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8990   -0.5220    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7541   -0.9581    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493   -1.1332    0.3365 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
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(10)-Gingerol	HMDB
(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone	HMDB
[10]-Gingerol	HMDB

Chemical Formula

C₂₁H₃₄O₄

Average Molecular Weight

350.4923

Monoisotopic Molecular Weight

350.245709576

IUPAC Name

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

Traditional Name

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

CAS Registry Number

23513-15-7

SMILES

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

InChI Identifier

InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3

InChI Key

AIULWNKTYPZYAN-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

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	45 - 46 °C	Not Available
Boiling Point	498.00 to 500.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.900 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	5.59	ALOGPS
logP	5.39	ChemAxon
logS	-4.5	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	14	ChemAxon
Refractivity	101.51 m³·mol⁻¹	ChemAxon
Polarizability	42.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	188.704	31661259
DarkChem	[M-H]-	191.407	31661259
DeepCCS	[M+H]+	196.242	30932474
DeepCCS	[M-H]-	193.872	30932474
DeepCCS	[M-2H]-	226.895	30932474
DeepCCS	[M+Na]+	202.585	30932474
AllCCS	[M+H]+	194.1	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.96 minutes	32390414
Predicted by Siyang on May 30, 2022	16.9577 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2859.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	315.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	219.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	505.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	878.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	689.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1693.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	588.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1651.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	265.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	206.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-[10]-Gingerol	CCCCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1	4465.5	Standard polar	33892256
(S)-[10]-Gingerol	CCCCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2722.5	Standard non polar	33892256
(S)-[10]-Gingerol	CCCCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1	2823.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-[10]-Gingerol,1TMS,isomer #1	CCCCCCCCCC(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2748.5	Semi standard non polar	33892256
(S)-[10]-Gingerol,1TMS,isomer #2	CCCCCCCCCC(O)CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2853.9	Semi standard non polar	33892256
(S)-[10]-Gingerol,1TMS,isomer #3	CCCCCCCCCC(O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2958.3	Semi standard non polar	33892256
(S)-[10]-Gingerol,1TMS,isomer #4	CCCCCCCCCC(O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2887.0	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TMS,isomer #1	CCCCCCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2770.2	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TMS,isomer #2	CCCCCCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2905.1	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TMS,isomer #3	CCCCCCCCCC(C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2849.9	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TMS,isomer #4	CCCCCCCCCC(O)CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2973.7	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TMS,isomer #5	CCCCCCCCCC(O)C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2883.9	Semi standard non polar	33892256
(S)-[10]-Gingerol,3TMS,isomer #1	CCCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2922.8	Semi standard non polar	33892256
(S)-[10]-Gingerol,3TMS,isomer #1	CCCCCCCCCC(CC(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2812.1	Standard non polar	33892256
(S)-[10]-Gingerol,3TMS,isomer #2	CCCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2843.5	Semi standard non polar	33892256
(S)-[10]-Gingerol,3TMS,isomer #2	CCCCCCCCCC(C=C(CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2753.2	Standard non polar	33892256
(S)-[10]-Gingerol,1TBDMS,isomer #1	CCCCCCCCCC(CC(=O)CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	2986.8	Semi standard non polar	33892256
(S)-[10]-Gingerol,1TBDMS,isomer #2	CCCCCCCCCC(O)CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	3093.8	Semi standard non polar	33892256
(S)-[10]-Gingerol,1TBDMS,isomer #3	CCCCCCCCCC(O)CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3200.4	Semi standard non polar	33892256
(S)-[10]-Gingerol,1TBDMS,isomer #4	CCCCCCCCCC(O)C=C(CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3132.5	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TBDMS,isomer #1	CCCCCCCCCC(CC(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3234.1	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TBDMS,isomer #2	CCCCCCCCCC(CC(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3372.4	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TBDMS,isomer #3	CCCCCCCCCC(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	3331.5	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TBDMS,isomer #4	CCCCCCCCCC(O)CC(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3456.0	Semi standard non polar	33892256
(S)-[10]-Gingerol,2TBDMS,isomer #5	CCCCCCCCCC(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	3376.7	Semi standard non polar	33892256
(S)-[10]-Gingerol,3TBDMS,isomer #1	CCCCCCCCCC(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	3608.6	Semi standard non polar	33892256
(S)-[10]-Gingerol,3TBDMS,isomer #1	CCCCCCCCCC(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	3319.4	Standard non polar	33892256
(S)-[10]-Gingerol,3TBDMS,isomer #2	CCCCCCCCCC(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	3565.3	Semi standard non polar	33892256
(S)-[10]-Gingerol,3TBDMS,isomer #2	CCCCCCCCCC(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	3255.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-[10]-Gingerol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3911000000-844d81a34f8dfcd2dd2b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-[10]-Gingerol GC-MS (2 TMS) - 70eV, Positive	splash10-0fi0-8091300000-527c8ffbf403b8e65b6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-[10]-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 10V, Positive-QTOF	splash10-0f89-0209000000-88b2e4785cf94422a2ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 20V, Positive-QTOF	splash10-0fc9-1902000000-d86d9638941b51db0004	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 40V, Positive-QTOF	splash10-052o-6910000000-17ddae55b3c1387598c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 10V, Negative-QTOF	splash10-0002-0309000000-52ab87c2fc758f77177e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 20V, Negative-QTOF	splash10-002g-0903000000-0fa5a8390ce6dc5835ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 40V, Negative-QTOF	splash10-0a6r-3910000000-015267b6d4db8e8994dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 10V, Positive-QTOF	splash10-0ue9-0209000000-418c9199538948366862	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 20V, Positive-QTOF	splash10-014r-3958000000-4a4b51b2a2ed27cb0dfa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 40V, Positive-QTOF	splash10-0l1c-8900000000-68b2a292051cabc6583b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 10V, Negative-QTOF	splash10-001j-0009000000-9668d93711e78669059e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 20V, Negative-QTOF	splash10-06rb-4916000000-c040acf5267c3c5844e1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-[10]-Gingerol 40V, Negative-QTOF	splash10-0abi-6911000000-5bf1e9fc38d4added003	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

Not Available

METLIN ID

Not Available

PubChem Compound

5275726

PDB ID

Not Available

ChEBI ID

175490

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1384661

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-[10]-Gingerol (HMDB0033616)

MOL for HMDB0033616 ((S)-[10]-Gingerol)

3D MOL for HMDB0033616 ((S)-[10]-Gingerol)

3D SDF for HMDB0033616 ((S)-[10]-Gingerol)

3D-SDF for HMDB0033616 ((S)-[10]-Gingerol)

PDB for HMDB0033616 ((S)-[10]-Gingerol)

3D PDB for HMDB0033616 ((S)-[10]-Gingerol)

SMILES for HMDB0033616 ((S)-[10]-Gingerol)

INCHI for HMDB0033616 ((S)-[10]-Gingerol)

Structure for HMDB0033616 ((S)-[10]-Gingerol)

3D Structure for HMDB0033616 ((S)-[10]-Gingerol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra