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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:29 UTC

Update Date

2022-03-07 02:52:59 UTC

HMDB ID

HMDB0031462

Secondary Accession Numbers

HMDB31462

Metabolite Identification

Common Name

[10]-Shogaol

Description

[10]-Shogaol belongs to the class of organic compounds known as shogaols. These are ginger derivatives containing a shogaol moiety, which consists of a benzene ring bearing a dec-4-en-3-one moiety, a methoxyphenyl group, a hydroxyl group and at positions 1, 3, and 4, respectively. [10]-Shogaol has been detected, but not quantified in, gingers (Zingiber officinale). This could make [10]-shogaol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on [10]-Shogaol.

Structure

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

HMDB0031462
     RDKit          3D
[10]-Shogaol
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.4959    1.3955   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    0.8815   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932   -0.5654   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -1.1203    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.0387   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -1.6275    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.5777    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.1574    1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.1310    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.7382    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.1247    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    1.2566    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    1.8692    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    1.9173    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    1.3569    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145    1.4475    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    2.5602    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    2.6602   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.6448   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671    1.6921   -3.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    0.5264   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.4762   -2.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -1.6771   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    0.4293   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655    2.0744   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763    0.6002   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432    2.0340   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    1.0005   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    1.4618    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -0.6207   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997   -1.1984   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -0.6447    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566   -2.2174    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.0199   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -1.6280   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -1.0976    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.6893    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.4910    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -2.1258   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -3.2223    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.6147    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -2.5723    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -2.7277    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.1487    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -0.6958    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    3.0142    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    1.9362    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    0.2984    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    1.9108    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685    3.3659    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    3.5353   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9821    2.4890   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -2.4608   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -1.5277   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583   -2.0139   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680   -0.4471    0.2727 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  2  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
  9 43  1  0
 10 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 05061305572D          

 24 24  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
   -3.5724    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
   -0.7145    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
    0.0000    0.8250    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
   -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
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031462

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+

> <INCHI_KEY>
FADFGCOCHHNRHF-VAWYXSNFSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.60061246778638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
6.6234290273333345

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945866637773328

> <JCHEM_PKA_STRONGEST_BASIC>
-4.454554198409732

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.09099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031462
     RDKit          3D
[10]-Shogaol
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.4959    1.3955   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    0.8815   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932   -0.5654   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -1.1203    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.0387   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -1.6275    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.5777    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.1574    1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.1310    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.7382    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.1247    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    1.2566    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    1.8692    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    1.9173    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    1.3569    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145    1.4475    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    2.5602    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    2.6602   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.6448   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671    1.6921   -3.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    0.5264   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.4762   -2.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -1.6771   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    0.4293   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655    2.0744   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763    0.6002   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432    2.0340   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    1.0005   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    1.4618    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -0.6207   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997   -1.1984   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -0.6447    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566   -2.2174    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.0199   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -1.6280   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -1.0976    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.6893    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.4910    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -2.1258   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -3.2223    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.6147    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -2.5723    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -2.7277    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.1487    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -0.6958    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    3.0142    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    1.9362    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    0.2984    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    1.9108    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685    3.3659    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    3.5353   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9821    2.4890   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -2.4608   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -1.5277   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583   -2.0139   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680   -0.4471    0.2727 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  2  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
  9 43  1  0
 10 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                                 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      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   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      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   24                                                            
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   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   19                                                       
CONECT   13   15   18                                                       
CONECT   14   16   18                                                       
CONECT   15   13   19                                                       
CONECT   16   14   20                                                       
CONECT   17   18   21                                                       
CONECT   18   13   14   17                                                  
CONECT   19   12   15   22                                                  
CONECT   20   16   21   23                                                  
CONECT   21   17   20   24                                                  
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24    2   21                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0031462
HETATM    1  C1  UNL     1       7.496   1.395  -1.920  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.469   0.882  -0.934  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.693  -0.565  -0.622  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.700  -1.120   0.357  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.270  -1.039  -0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.390  -1.628   0.989  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.912  -1.578   0.601  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.076  -2.157   1.693  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.390  -2.131   1.339  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.805  -0.738   1.099  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.747  -0.125   1.828  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.124   1.257   1.549  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.578   1.869   0.615  1.00  0.00           O  
HETATM   14  C13 UNL     1      -3.145   1.917   2.370  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.524   1.357   2.243  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.015   1.448   0.848  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.717   2.560   0.391  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.199   2.660  -0.899  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.999   1.645  -1.804  1.00  0.00           C  
HETATM   20  O2  UNL     1      -6.467   1.692  -3.129  1.00  0.00           O  
HETATM   21  C19 UNL     1      -5.302   0.526  -1.375  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.109  -0.476  -2.285  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.439  -1.677  -2.061  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.817   0.429  -0.068  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.966   2.074  -2.654  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.976   0.600  -2.509  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.243   2.034  -1.427  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.442   1.000  -1.371  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.548   1.462   0.006  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.693  -0.621  -0.102  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.800  -1.198  -1.519  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.782  -0.645   1.356  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.957  -2.217   0.464  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.985   0.020  -0.308  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.160  -1.628  -1.004  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.578  -1.098   1.943  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.680  -2.689   1.144  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.655  -0.491   0.491  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.800  -2.126  -0.342  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.427  -3.222   1.850  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.254  -1.615   2.647  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.958  -2.572   2.185  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.609  -2.728   0.425  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.352  -0.149   0.306  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.208  -0.696   2.620  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.149   3.014   2.091  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.863   1.936   3.460  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.588   0.298   2.578  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.233   1.911   2.919  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.868   3.366   1.123  1.00  0.00           H  
HETATM   51  H27 UNL     1      -6.743   3.535  -1.242  1.00  0.00           H  
HETATM   52  H28 UNL     1      -6.982   2.489  -3.480  1.00  0.00           H  
HETATM   53  H29 UNL     1      -4.836  -2.461  -2.770  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.359  -1.528  -2.291  1.00  0.00           H  
HETATM   55  H31 UNL     1      -4.558  -2.014  -1.003  1.00  0.00           H  
HETATM   56  H32 UNL     1      -4.268  -0.447   0.273  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   42   43
CONECT   10   11   11   44
CONECT   11   12   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

HMDB0031462
     RDKit          3D
[10]-Shogaol
 56 56  0  0  0  0  0  0  0  0999 V2000
    7.4959    1.3955   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    0.8815   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6932   -0.5654   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -1.1203    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701   -1.0387   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -1.6275    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.5777    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -2.1574    1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.1310    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -0.7382    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -0.1247    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239    1.2566    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    1.8692    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452    1.9173    2.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241    1.3569    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145    1.4475    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    2.5602    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    2.6602   -0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    1.6448   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671    1.6921   -3.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3025    0.5264   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.4762   -2.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -1.6771   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    0.4293   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655    2.0744   -2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763    0.6002   -2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432    2.0340   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416    1.0005   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    1.4618    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6930   -0.6207   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997   -1.1984   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -0.6447    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566   -2.2174    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.0199   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -1.6280   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -1.0976    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.6893    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.4910    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -2.1258   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -3.2223    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -1.6147    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -2.5723    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -2.7277    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -0.1487    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -0.6958    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    3.0142    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626    1.9362    3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    0.2984    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    1.9108    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8685    3.3659    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428    3.5353   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9821    2.4890   -3.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -2.4608   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -1.5277   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5583   -2.0139   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680   -0.4471    0.2727 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  2  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
  9 43  1  0
 10 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

Value	Source
10-Shogaol	ChEMBL, HMDB
1-(4-Hydroxy-3-methoxyphenyl)-4-tetradecen-3-one	HMDB
(10)-Shogaol	MeSH

Chemical Formula

C₂₁H₃₂O₃

Average Molecular Weight

332.477

Monoisotopic Molecular Weight

332.23514489

IUPAC Name

(4E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one

Traditional Name

(4E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one

CAS Registry Number

36752-54-2

SMILES

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

InChI Identifier

InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+

InChI Key

FADFGCOCHHNRHF-VAWYXSNFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as shogaols. These are ginger derivatives containing a shogaol moiety, which consists of a benzene ring bearing a dec-4-en-3-one moiety, a methoxyphenyl group, a hydroxyl group and at positions 1, 3, and 4, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Shogaol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Ether
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031462)
Cell membrane (HMDB: HMDB0031462)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031462)

Source

Endogenous

Endogenous (HMDB: HMDB0031462)

Plant

Plant (HMDB: HMDB0031462)

Exogenous

Food

Food (HMDB: HMDB0031462)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Exogenous (HMDB: HMDB0031462)

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	0.033 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00059 g/L	ALOGPS
logP	6.67	ALOGPS
logP	6.62	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.95	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	101.09 m³·mol⁻¹	ChemAxon
Polarizability	40.6 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	194.425	30932474
DeepCCS	[M-H]-	192.067	30932474
DeepCCS	[M-2H]-	224.994	30932474
DeepCCS	[M+Na]+	200.685	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.4	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	191.1	32859911
AllCCS	[M+HCOO]-	193.0	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.	10.67 minutes	32390414
Predicted by Siyang on May 30, 2022	21.2078 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.84 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3050.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	540.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	248.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	272.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	580.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1045.0 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	813.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2148.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	662.5 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	1774.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	679.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	534.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	469.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	459.4 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[10]-Shogaol	CCCCCCCCC\C=C\C(=O)CCC1=CC(OC)=C(O)C=C1	4367.7	Standard polar	33892256
[10]-Shogaol	CCCCCCCCC\C=C\C(=O)CCC1=CC(OC)=C(O)C=C1	2627.8	Standard non polar	33892256
[10]-Shogaol	CCCCCCCCC\C=C\C(=O)CCC1=CC(OC)=C(O)C=C1	2699.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[10]-Shogaol,1TMS,isomer #1	CCCCCCCCC/C=C/C(=O)CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1	2752.7	Semi standard non polar	33892256
[10]-Shogaol,1TMS,isomer #2	CCCCCCCCC/C=C/C(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C	2914.2	Semi standard non polar	33892256
[10]-Shogaol,2TMS,isomer #1	CCCCCCCCC/C=C/C(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2935.8	Semi standard non polar	33892256
[10]-Shogaol,2TMS,isomer #1	CCCCCCCCC/C=C/C(=CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C	2728.5	Standard non polar	33892256
[10]-Shogaol,1TBDMS,isomer #1	CCCCCCCCC/C=C/C(=O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1	3010.4	Semi standard non polar	33892256
[10]-Shogaol,1TBDMS,isomer #2	CCCCCCCCC/C=C/C(=CCC1=CC=C(O)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3161.1	Semi standard non polar	33892256
[10]-Shogaol,2TBDMS,isomer #1	CCCCCCCCC/C=C/C(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3420.4	Semi standard non polar	33892256
[10]-Shogaol,2TBDMS,isomer #1	CCCCCCCCC/C=C/C(=CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)O[Si](C)(C)C(C)(C)C	3122.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Shogaol GC-MS (Non-derivatized) - 70eV, Positive	splash10-003i-9741000000-5c09cfb9fce0b91beea8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Shogaol GC-MS (1 TMS) - 70eV, Positive	splash10-059l-9227000000-0762cda5a71cec833b39	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Shogaol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [10]-Shogaol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - [10]-Shogaol , positive-QTOF	splash10-000i-0900000000-c6c789c80c998c103069	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - [10]-Shogaol , positive-QTOF	splash10-000i-0900000000-3fade94d291eb5f1df99	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 10V, Positive-QTOF	splash10-001i-0209000000-ae770316cbcb3e8bcdc5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 20V, Positive-QTOF	splash10-0f80-2912000000-55363bb62eceba114bb2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 40V, Positive-QTOF	splash10-0k9f-9800000000-1af91dbf54b93e916c83	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 10V, Negative-QTOF	splash10-001i-0209000000-36b605227b6390861cfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 20V, Negative-QTOF	splash10-001i-0906000000-81662b4141472b3b050a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 40V, Negative-QTOF	splash10-0006-1910000000-d8aaa5082d8a8bfc5db1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 10V, Negative-QTOF	splash10-001i-0109000000-31c02a6d866f4580f1ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 20V, Negative-QTOF	splash10-000t-0902000000-30ea5157a15b67714edc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 40V, Negative-QTOF	splash10-0079-2910000000-0aed8d3a3e7bae66c876	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 10V, Positive-QTOF	splash10-001r-0709000000-a5984514dbf40eacd58c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 20V, Positive-QTOF	splash10-000i-2913000000-756f9efa938c3bbf0806	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [10]-Shogaol 40V, Positive-QTOF	splash10-0fe0-3900000000-7c5d51c3b88c17b09096	2021-09-24	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

FDB007721

KNApSAcK ID

C00031418

Chemspider ID

4946680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6442612

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1826861

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .

Showing metabocard for [10]-Shogaol (HMDB0031462)

MOL for HMDB0031462 ([10]-Shogaol)

3D MOL for HMDB0031462 ([10]-Shogaol)

3D SDF for HMDB0031462 ([10]-Shogaol)

3D-SDF for HMDB0031462 ([10]-Shogaol)

PDB for HMDB0031462 ([10]-Shogaol)

3D PDB for HMDB0031462 ([10]-Shogaol)

SMILES for HMDB0031462 ([10]-Shogaol)

INCHI for HMDB0031462 ([10]-Shogaol)

Structure for HMDB0031462 ([10]-Shogaol)

3D Structure for HMDB0031462 ([10]-Shogaol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra