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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:13:56 UTC

Update Date

2021-09-23 23:13:57 UTC

HMDB ID

HMDB0303089

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10-Gingerdione

Description

10-gingerdione is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 10-gingerdione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 10-gingerdione can be found in ginger, which makes 10-gingerdione a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303089
     RDKit          3D
10-Gingerdione
 57 57  0  0  0  0  0  0  0  0999 V2000
   -5.0224    1.7805   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    1.1657   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.8577    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538   -0.0965    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379   -1.4240   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -2.4331   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -2.9583    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -2.0271    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -1.6061    1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.6551    2.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.2192    3.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.1593    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -0.5330    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -1.4346    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.0206    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.7567   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.3475   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    2.6270    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    3.2091   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    2.5297   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    3.1332   -1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    1.2434   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    0.5859   -1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479   -0.7111   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.6679   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645    2.4619   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222    2.2664   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    0.9343   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.9344   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    0.2780   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    1.8557    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.7022    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -0.0534    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793    0.4250   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -1.9218    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -1.3028   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -3.3429   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -2.1876   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -3.8106    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -3.5165    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -1.0850    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.5516    3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -1.2062    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.5539    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    0.5656    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -1.5338   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.8460    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    0.7377    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    1.5319   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.0102   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    3.1864    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    4.2127    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285    2.5872   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -1.3682   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -1.1265   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878   -0.6145   -3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837   -0.3360   -1.3758 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
 10 12  1  0
 12 13  2  0
 13 14  1  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
 12 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END


  Mrv0541 02241221132D          

 25 25  0  0  0  0            999 V2000
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303089

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/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/h12,14-16,23-24H,3-11,13H2,1-2H3/b19-16-

> <INCHI_KEY>
ZDFMHONYMPZGOT-MNDPQUGUSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.54090789308633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-3-en-5-one

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.796674668333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.288002230361535

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.390554562771772

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83245889096665

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
103.1373

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-3-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303089
     RDKit          3D
10-Gingerdione
 57 57  0  0  0  0  0  0  0  0999 V2000
   -5.0224    1.7805   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    1.1657   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.8577    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538   -0.0965    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379   -1.4240   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -2.4331   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -2.9583    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -2.0271    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -1.6061    1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.6551    2.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.2192    3.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.1593    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -0.5330    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -1.4346    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.0206    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.7567   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.3475   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    2.6270    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    3.2091   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    2.5297   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    3.1332   -1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    1.2434   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    0.5859   -1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479   -0.7111   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.6679   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645    2.4619   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222    2.2664   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    0.9343   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.9344   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    0.2780   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    1.8557    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.7022    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -0.0534    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793    0.4250   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -1.9218    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -1.3028   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -3.3429   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -2.1876   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -3.8106    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -3.5165    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -1.0850    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.5516    3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -1.2062    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.5539    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    0.5656    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -1.5338   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.8460    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    0.7377    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    1.5319   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.0102   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    3.1864    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    4.2127    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285    2.5872   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -1.3682   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -1.1265   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878   -0.6145   -3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837   -0.3360   -1.3758 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
 10 12  1  0
 12 13  2  0
 13 14  1  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
 12 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  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       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   18   24                                                       
CONECT   24   23                                                            
CONECT   25   13                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0303089
HETATM    1  C1  UNL     1      -5.022   1.781  -1.899  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.715   1.166  -1.390  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.857   0.858   0.088  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.954  -0.097   0.377  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.938  -1.424  -0.220  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.907  -2.433  -0.021  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.615  -2.958   1.328  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.010  -2.027   2.308  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.610  -1.606   1.820  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.990  -0.655   2.737  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.578  -0.219   3.782  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.356  -0.159   2.484  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.076  -0.533   1.443  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.559  -1.435   0.532  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.440   0.021   1.258  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.450   0.757  -0.080  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.785   1.348  -0.351  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.070   2.627   0.079  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.311   3.209  -0.159  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.302   2.530  -0.834  1.00  0.00           C  
HETATM   21  O3  UNL     1       7.539   3.133  -1.062  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.021   1.243  -1.269  1.00  0.00           C  
HETATM   23  O4  UNL     1       7.035   0.586  -1.944  1.00  0.00           O  
HETATM   24  C20 UNL     1       6.948  -0.711  -2.459  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.777   0.668  -1.026  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.864   2.462  -2.734  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.522   2.266  -1.025  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.658   0.934  -2.244  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.932   1.934  -1.529  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.438   0.278  -1.982  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.209   1.856   0.533  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.889   0.702   0.521  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.292  -0.053   1.461  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.879   0.425  -0.106  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.929  -1.922   0.109  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.169  -1.303  -1.340  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.226  -3.343  -0.639  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.916  -2.188  -0.496  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.865  -3.811   1.221  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.505  -3.516   1.769  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.536  -1.085   2.498  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.869  -2.552   3.296  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.714  -1.206   0.828  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.014  -2.554   1.857  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.819   0.566   3.183  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.911  -1.534  -0.407  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.131  -0.846   1.238  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.697   0.738   2.044  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.658   1.532  -0.106  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.165   0.010  -0.855  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.304   3.186   0.616  1.00  0.00           H  
HETATM   52  H27 UNL     1       5.525   4.213   0.182  1.00  0.00           H  
HETATM   53  H28 UNL     1       8.228   2.587  -1.563  1.00  0.00           H  
HETATM   54  H29 UNL     1       6.248  -1.368  -1.945  1.00  0.00           H  
HETATM   55  H30 UNL     1       7.997  -1.127  -2.471  1.00  0.00           H  
HETATM   56  H31 UNL     1       6.688  -0.614  -3.549  1.00  0.00           H  
HETATM   57  H32 UNL     1       4.584  -0.336  -1.376  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   11   12
CONECT   12   13   13   45
CONECT   13   14   15
CONECT   14   46
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   17   18   18   25
CONECT   18   19   51
CONECT   19   20   20   52
CONECT   20   21   22
CONECT   21   53
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   54   55   56
CONECT   25   57
END

HMDB0303089
     RDKit          3D
10-Gingerdione
 57 57  0  0  0  0  0  0  0  0999 V2000
   -5.0224    1.7805   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    1.1657   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569    0.8577    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538   -0.0965    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379   -1.4240   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -2.4331   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -2.9583    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -2.0271    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -1.6061    1.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.6551    2.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.2192    3.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556   -0.1593    2.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -0.5330    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -1.4346    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.0206    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.7567   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.3475   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    2.6270    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    3.2091   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    2.5297   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    3.1332   -1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209    1.2434   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    0.5859   -1.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9479   -0.7111   -2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.6679   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8645    2.4619   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222    2.2664   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583    0.9343   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.9344   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    0.2780   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    1.8557    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.7022    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -0.0534    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793    0.4250   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -1.9218    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -1.3028   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -3.3429   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -2.1876   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -3.8106    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -3.5165    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363   -1.0850    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.5516    3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141   -1.2062    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -2.5539    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    0.5656    3.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -1.5338   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.8460    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971    0.7377    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    1.5319   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    0.0102   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    3.1864    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    4.2127    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2285    2.5872   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -1.3682   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9970   -1.1265   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878   -0.6145   -3.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837   -0.3360   -1.3758 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
 10 12  1  0
 12 13  2  0
 13 14  1  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
 12 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₄

Average Molecular Weight

348.4764

Monoisotopic Molecular Weight

348.230059512

IUPAC Name

(3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-3-en-5-one

Traditional Name

(3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-3-en-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H32O4/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/h12,14-16,23-24H,3-11,13H2,1-2H3/b19-16-

InChI Key

ZDFMHONYMPZGOT-MNDPQUGUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303089)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Biological role

Hormone antagonist (HMDB: HMDB0303089)
Anti-inflammatory (HMDB: HMDB0303089)

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	5.3	ALOGPS
logP	5.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	103.14 m³·mol⁻¹	ChemAxon
Polarizability	41.54 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
AllCCS	[M+H]+	192.284	32859911
AllCCS	[M+H-H2O]+	189.481	32859911
AllCCS	[M+Na]+	195.617	32859911
AllCCS	[M+NH4]+	194.874	32859911
AllCCS	[M-H]-	191.886	32859911
AllCCS	[M+Na-2H]-	193.486	32859911
AllCCS	[M+HCOO]-	195.4	32859911
DeepCCS	[M+H]+	197.637	30932474
DeepCCS	[M-H]-	195.086	30932474
DeepCCS	[M-2H]-	228.306	30932474
DeepCCS	[M+Na]+	204.935	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.8204 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2932.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	410.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	548.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1014.7 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	783.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1855.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	615.0 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	1752.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	565.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	520.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	366.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	349.2 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-Gingerdione,3TMS,isomer #1	CCCCCCCCC=C(/C=C(/CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2997.2	Semi standard non polar	33892256
10-Gingerdione,3TMS,isomer #1	CCCCCCCCC=C(/C=C(/CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	2810.9	Standard non polar	33892256
10-Gingerdione,3TMS,isomer #1	CCCCCCCCC=C(/C=C(/CCC1=CC=C(O[Si](C)(C)C)C(OC)=C1)O[Si](C)(C)C)O[Si](C)(C)C	3016.8	Standard polar	33892256
10-Gingerdione,3TBDMS,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)O[Si](C)(C)C(C)(C)C	3707.8	Semi standard non polar	33892256
10-Gingerdione,3TBDMS,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)O[Si](C)(C)C(C)(C)C	3298.6	Standard non polar	33892256
10-Gingerdione,3TBDMS,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)O[Si](C)(C)C(C)(C)C	3238.8	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 - 10-Gingerdione 10V, Positive-QTOF	splash10-0002-0609000000-94481020fbbafedb496d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 20V, Positive-QTOF	splash10-0kdr-1901000000-a096cd268f911db8baec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 40V, Positive-QTOF	splash10-052o-6910000000-97c9cd5adb88113a4da8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 10V, Negative-QTOF	splash10-00kb-0907000000-a1901b8de75e96abfca2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 20V, Negative-QTOF	splash10-014i-0901000000-fec19d0cfb7936c3b30f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 40V, Negative-QTOF	splash10-014i-3910000000-01f18adf7d4321972828	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 10V, Positive-QTOF	splash10-0002-0918000000-ab963afe8019a4b311ed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 20V, Positive-QTOF	splash10-000i-1921000000-86be6143e06e5d178aa4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 40V, Positive-QTOF	splash10-001c-9800000000-fc8977be4763fdf79bf4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 10V, Negative-QTOF	splash10-0fxt-0904000000-e4b9d91f598d7d0b28a2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 20V, Negative-QTOF	splash10-002v-2902000000-77f78c1a6b30edd435f1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10-Gingerdione 40V, Negative-QTOF	splash10-009i-3900000000-2dc810b2ca2bcc47103b	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

FDB007719

KNApSAcK ID

Not Available

Chemspider ID

4476435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317591

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 10-Gingerdione (HMDB0303089)

MOL for HMDB0303089 (10-Gingerdione)

3D MOL for HMDB0303089 (10-Gingerdione)

3D SDF for HMDB0303089 (10-Gingerdione)

3D-SDF for HMDB0303089 (10-Gingerdione)

PDB for HMDB0303089 (10-Gingerdione)

3D PDB for HMDB0303089 (10-Gingerdione)

SMILES for HMDB0303089 (10-Gingerdione)

INCHI for HMDB0303089 (10-Gingerdione)

Structure for HMDB0303089 (10-Gingerdione)

3D Structure for HMDB0303089 (10-Gingerdione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra