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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:23:11 UTC

Update Date

2021-09-23 23:23:12 UTC

HMDB ID

HMDB0303109

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl-[10]-gingerol

Description

Methyl-[10]-gingerol is a member of the class of compounds known as dimethoxybenzenes. Dimethoxybenzenes are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Methyl-[10]-gingerol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Methyl-[10]-gingerol can be found in ginger, which makes methyl-[10]-gingerol a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212512D          

 26 26  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
    8.8313   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END

HMDB0303109
     RDKit          3D
Methyl-[10]-gingerol
 62 62  0  0  0  0  0  0  0  0999 V2000
   -7.4907    0.7558   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    0.5150   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -0.8141   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -1.1074    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -2.4440    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -2.4734   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.3864   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.4036   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.3438   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.4192   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -0.3447    0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -1.4503   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.2815   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -2.2870   -2.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.0213   -2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    0.5726   -2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    0.8280   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -0.1027   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    0.0919    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    1.2532    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    1.4742    3.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    0.4454    3.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.2432    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    3.3616    1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    4.4978    1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    1.9962   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9871   -0.2014   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044    1.4240   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346    1.1415   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1558    0.5964    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    1.3617   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940   -0.7559   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416   -1.5794   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.2958    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -1.2396    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -3.1791    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -2.7747    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -2.3160   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   -3.4823   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.4113   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.6767    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -1.1117   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -2.4004   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.6378   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.3390   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.5810   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -0.5496    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -2.4931   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -1.3401    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.2455   -3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.7529   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.4867   -2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -0.1473   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.0275   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.6954    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.6179    5.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -0.5378    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031    0.4098    3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    4.8268    3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    5.3772    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    4.6750    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    2.7556   -0.9922 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
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
M  END

  Mrv0541 02241212512D          

 26 26  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
    8.8313   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303109

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-19(23)17-20(24)14-12-18-13-15-21(25-2)22(16-18)26-3/h13,15-16,19,23H,4-12,14,17H2,1-3H3

> <INCHI_KEY>
YCMYNWSNMYONMK-UHFFFAOYSA-N

> <FORMULA>
C22H36O4

> <MOLECULAR_WEIGHT>
364.5188

> <EXACT_MASS>
364.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.366882084936805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
5.540688526666665

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.14182819452402

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.081594671267446

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7614722570762495

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
105.99549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303109
     RDKit          3D
Methyl-[10]-gingerol
 62 62  0  0  0  0  0  0  0  0999 V2000
   -7.4907    0.7558   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    0.5150   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -0.8141   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -1.1074    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -2.4440    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -2.4734   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.3864   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.4036   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.3438   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.4192   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -0.3447    0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -1.4503   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.2815   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -2.2870   -2.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.0213   -2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    0.5726   -2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    0.8280   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -0.1027   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    0.0919    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    1.2532    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    1.4742    3.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    0.4454    3.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.2432    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    3.3616    1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    4.4978    1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    1.9962   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9871   -0.2014   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044    1.4240   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346    1.1415   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1558    0.5964    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    1.3617   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940   -0.7559   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416   -1.5794   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.2958    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -1.2396    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -3.1791    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -2.7747    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -2.3160   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   -3.4823   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.4113   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.6767    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -1.1117   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -2.4004   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.6378   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.3390   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.5810   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -0.5496    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -2.4931   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -1.3401    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.2455   -3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.7529   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.4867   -2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -0.1473   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.0275   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.6954    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.6179    5.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -0.5378    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031    0.4098    3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    4.8268    3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    5.3772    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    4.6750    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    2.7556   -0.9922 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
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  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
HETATM   25  C   UNK     0      16.485  -1.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.187  -4.950   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   19                                                       
CONECT   14    2   16                                                       
CONECT   15    3   26                                                       
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   25                                                       
CONECT   25   24                                                            
CONECT   26   15                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0303109
HETATM    1  C1  UNL     1      -7.491   0.756  -1.178  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.576   0.515  -0.003  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.866  -0.814  -0.152  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.951  -1.107   0.993  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.241  -2.444   0.823  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.387  -2.473  -0.425  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.321  -1.386  -0.369  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.486  -1.404  -1.632  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.418  -0.344  -1.665  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.612  -0.419  -0.600  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.126  -0.345   0.702  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.671  -1.450  -0.756  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.503  -1.281  -1.950  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.058  -2.287  -2.411  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.741  -0.021  -2.648  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.121   0.573  -2.391  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.333   0.828  -0.954  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.930  -0.103  -0.133  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.118   0.092   1.205  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.711   1.253   1.809  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.891   1.474   3.175  1.00  0.00           O  
HETATM   22  C19 UNL     1       5.513   0.445   3.930  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.096   2.243   1.025  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.693   3.362   1.558  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.259   4.498   1.971  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.922   1.996  -0.360  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.987  -0.201  -1.519  1.00  0.00           H  
HETATM   28  H2  UNL     1      -8.304   1.424  -0.849  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.935   1.141  -2.049  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.156   0.596   0.931  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.846   1.362  -0.013  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.294  -0.756  -1.116  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.642  -1.579  -0.280  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.254  -0.296   1.214  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.599  -1.240   1.902  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.071  -3.179   0.615  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.741  -2.775   1.733  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.046  -2.316  -1.295  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.924  -3.482  -0.456  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.765  -0.411  -0.183  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.691  -1.677   0.528  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.208  -1.112  -2.453  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.127  -2.400  -1.894  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.955   0.638  -1.544  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.030  -0.339  -2.702  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.185   0.581  -0.693  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.822  -0.550   1.362  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.283  -2.493  -0.643  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.347  -1.340   0.146  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.724  -0.246  -3.746  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.002   0.753  -2.481  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.184   1.487  -2.999  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.862  -0.147  -2.773  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.257  -1.028  -0.596  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.603  -0.695   1.794  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.346   0.618   5.036  1.00  0.00           H  
HETATM   57  H31 UNL     1       5.041  -0.538   3.729  1.00  0.00           H  
HETATM   58  H32 UNL     1       6.603   0.410   3.732  1.00  0.00           H  
HETATM   59  H33 UNL     1       3.548   4.827   3.028  1.00  0.00           H  
HETATM   60  H34 UNL     1       3.630   5.377   1.360  1.00  0.00           H  
HETATM   61  H35 UNL     1       2.131   4.675   1.993  1.00  0.00           H  
HETATM   62  H36 UNL     1       3.446   2.756  -0.992  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   12   46
CONECT   11   47
CONECT   12   13   48   49
CONECT   13   14   14   15
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   18   26
CONECT   18   19   54
CONECT   19   20   20   55
CONECT   20   21   23
CONECT   21   22
CONECT   22   56   57   58
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   59   60   61
CONECT   26   62
END

HMDB0303109
     RDKit          3D
Methyl-[10]-gingerol
 62 62  0  0  0  0  0  0  0  0999 V2000
   -7.4907    0.7558   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    0.5150   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -0.8141   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -1.1074    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -2.4440    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -2.4734   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -1.3864   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.4036   -1.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177   -0.3438   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.4192   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -0.3447    0.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -1.4503   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.2815   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -2.2870   -2.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.0213   -2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    0.5726   -2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3332    0.8280   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -0.1027   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1183    0.0919    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    1.2532    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    1.4742    3.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    0.4454    3.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.2432    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    3.3616    1.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    4.4978    1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    1.9962   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9871   -0.2014   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044    1.4240   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9346    1.1415   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1558    0.5964    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8455    1.3617   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940   -0.7559   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6416   -1.5794   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543   -0.2958    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -1.2396    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -3.1791    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -2.7747    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -2.3160   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   -3.4823   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.4113   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -1.6767    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -1.1117   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -2.4004   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547    0.6378   -1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.3390   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.5810   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224   -0.5496    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -2.4931   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -1.3401    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.2455   -3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.7529   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838    1.4867   -2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -0.1473   -2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.0275   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.6954    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    0.6179    5.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -0.5378    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031    0.4098    3.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    4.8268    3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    5.3772    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    4.6750    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    2.7556   -0.9922 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
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₆O₄

Average Molecular Weight

364.5188

Monoisotopic Molecular Weight

364.26135964

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-19(23)17-20(24)14-12-18-13-15-21(25-2)22(16-18)26-3/h13,15-16,19,23H,4-12,14,17H2,1-3H3

InChI Key

YCMYNWSNMYONMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Fatty alcohol
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Beta-hydroxy ketone
Fatty acyl
Ketone
Secondary alcohol
Ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303109)

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	5.76	ALOGPS
logP	5.54	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	106 m³·mol⁻¹	ChemAxon
Polarizability	44.37 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
AllCCS	[M+H]+	198.249	32859911
AllCCS	[M+H-H2O]+	195.641	32859911
AllCCS	[M+Na]+	201.345	32859911
AllCCS	[M+NH4]+	200.655	32859911
AllCCS	[M-H]-	195.665	32859911
AllCCS	[M+Na-2H]-	197.612	32859911
AllCCS	[M+HCOO]-	199.91	32859911
DeepCCS	[M+H]+	199.101	30932474
DeepCCS	[M-H]-	196.743	30932474
DeepCCS	[M-2H]-	229.63	30932474
DeepCCS	[M+Na]+	205.31	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl-[10]-gingerol,2TMS,isomer #1	CCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2889.0	Semi standard non polar	33892256
Methyl-[10]-gingerol,2TMS,isomer #1	CCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2833.1	Standard non polar	33892256
Methyl-[10]-gingerol,2TMS,isomer #1	CCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3273.0	Standard polar	33892256
Methyl-[10]-gingerol,2TMS,isomer #2	CCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2809.8	Semi standard non polar	33892256
Methyl-[10]-gingerol,2TMS,isomer #2	CCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2769.7	Standard non polar	33892256
Methyl-[10]-gingerol,2TMS,isomer #2	CCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3193.3	Standard polar	33892256
Methyl-[10]-gingerol,2TBDMS,isomer #1	CCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3339.1	Semi standard non polar	33892256
Methyl-[10]-gingerol,2TBDMS,isomer #1	CCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3197.6	Standard non polar	33892256
Methyl-[10]-gingerol,2TBDMS,isomer #1	CCCCCCCCCC(CC(=CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3412.3	Standard polar	33892256
Methyl-[10]-gingerol,2TBDMS,isomer #2	CCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3279.7	Semi standard non polar	33892256
Methyl-[10]-gingerol,2TBDMS,isomer #2	CCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3118.9	Standard non polar	33892256
Methyl-[10]-gingerol,2TBDMS,isomer #2	CCCCCCCCCC(C=C(CCC1=CC=C(OC)C(OC)=C1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3347.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 10V, Positive-QTOF	splash10-00kb-0209000000-ae04420552fbe29e215b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 20V, Positive-QTOF	splash10-00kg-1902000000-f1248d1d5a9205ea2920	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 40V, Positive-QTOF	splash10-0006-6901000000-230b9f20168a45197de8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 10V, Negative-QTOF	splash10-03di-0119000000-187972f2872318d46aa3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 20V, Negative-QTOF	splash10-0btc-0925000000-8198571cf6c2e66b3c4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 40V, Negative-QTOF	splash10-0k97-1910000000-34e74f7deef42ed55d7e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 10V, Positive-QTOF	splash10-0gba-0309000000-9e2a7adb2caa95f7c05c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 20V, Positive-QTOF	splash10-00or-2946000000-588d2362833fa31e6e78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 40V, Positive-QTOF	splash10-0udi-6900000000-bdc19974fcbbfb355e9d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 10V, Negative-QTOF	splash10-01ot-0009000000-a081f915d4eefb43e4a4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 20V, Negative-QTOF	splash10-06rl-2925000000-9b83574b3f108f1b87f5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl-[10]-gingerol 40V, Negative-QTOF	splash10-0a4l-7921000000-125d0310c18767bd475b	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

FDB007807

KNApSAcK ID

Not Available

Chemspider ID

59696446

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86181346

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Methyl-[10]-gingerol (HMDB0303109)

MOL for HMDB0303109 (Methyl-[10]-gingerol)

3D MOL for HMDB0303109 (Methyl-[10]-gingerol)

3D SDF for HMDB0303109 (Methyl-[10]-gingerol)

3D-SDF for HMDB0303109 (Methyl-[10]-gingerol)

PDB for HMDB0303109 (Methyl-[10]-gingerol)

3D PDB for HMDB0303109 (Methyl-[10]-gingerol)

SMILES for HMDB0303109 (Methyl-[10]-gingerol)

INCHI for HMDB0303109 (Methyl-[10]-gingerol)

Structure for HMDB0303109 (Methyl-[10]-gingerol)

3D Structure for HMDB0303109 (Methyl-[10]-gingerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra