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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:37:22 UTC

Update Date

2022-03-07 02:54:13 UTC

HMDB ID

HMDB0034720

Secondary Accession Numbers

HMDB34720

Metabolite Identification

Common Name

Gingerenone C

Description

Gingerenone C belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Gingerenone C is found, on average, in the highest concentration within gingers (Zingiber officinale). Gingerenone C has also been detected, but not quantified in, herbs and spices. This could make gingerenone C a potential biomarker for the consumption of these foods. Gingerenone C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Gingerenone C.

Structure

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

HMDB0034720
     RDKit          3D
Gingerenone C
 46 47  0  0  0  0  0  0  0  0999 V2000
    4.2874   -3.0800    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -2.1962   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -0.8213   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.1825    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.1882    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.8287    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    1.9550   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.5855   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    3.8538   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.8675   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    0.5617   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.1431   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.7723   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -0.0522    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -0.4989    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -1.2613    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -1.6195    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091   -2.3934    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -1.1917   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -0.4233   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.9282   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    1.3126   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -0.0529   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567   -0.6762   -0.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -3.3090   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -2.6852    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -4.0178    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.7993    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    2.8282    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.1234    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    2.5168   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    0.9455   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.4315   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.0404   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.6750   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.8822    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    1.4943   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.3685    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -0.2265    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -1.5835    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1245   -3.3953    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -1.4795   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.1057   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    3.0073   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439    1.8754   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -1.6524   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
M  END


  Mrv0541 05061308022D          

 24 25  0  0  0  0            999 V2000
  -10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    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
   -7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    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
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    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
  -10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  1  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034720

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CCC(=O)\C=C\CCC2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+

> <INCHI_KEY>
JYHZFCAVESZNKO-HWKANZROSA-N

> <FORMULA>
C20H22O4

> <MOLECULAR_WEIGHT>
326.3863

> <EXACT_MASS>
326.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0239478675984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.786255688333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.453309583644405

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.784177609570458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.474588382118512

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
95.56089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034720
     RDKit          3D
Gingerenone C
 46 47  0  0  0  0  0  0  0  0999 V2000
    4.2874   -3.0800    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -2.1962   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -0.8213   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.1825    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.1882    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.8287    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    1.9550   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.5855   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    3.8538   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.8675   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    0.5617   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.1431   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.7723   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -0.0522    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -0.4989    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -1.2613    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -1.6195    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091   -2.3934    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -1.1917   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -0.4233   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.9282   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    1.3126   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -0.0529   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567   -0.6762   -0.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -3.3090   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -2.6852    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -4.0178    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.7993    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    2.8282    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.1234    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    2.5168   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    0.9455   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.4315   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.0404   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.6750   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.8822    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    1.4943   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.3685    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -0.2265    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -1.5835    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1245   -3.3953    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -1.4795   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.1057   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    3.0073   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439    1.8754   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -1.6524   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  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     -20.005 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.671  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -18.672 -13.860   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   15                                                       
CONECT    5    3   17                                                       
CONECT    6   10   15                                                       
CONECT    7   11   15                                                       
CONECT    8   12   16                                                       
CONECT    9   13   16                                                       
CONECT   10    6   18                                                       
CONECT   11    7   18                                                       
CONECT   12    8   17                                                       
CONECT   13    9   19                                                       
CONECT   14   16   20                                                       
CONECT   15    4    6    7                                                  
CONECT   16    8    9   14                                                  
CONECT   17    5   12   21                                                  
CONECT   18   10   11   22                                                  
CONECT   19   13   20   23                                                  
CONECT   20   14   19   24                                                  
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24    1   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0034720
HETATM    1  C1  UNL     1       4.287  -3.080   0.305  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.333  -2.196  -0.041  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.156  -0.821  -0.087  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.968  -0.183   0.194  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.824   1.188   0.139  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.521   1.829   0.452  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.705   1.955  -0.790  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.386   2.586  -0.555  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.355   3.854  -0.503  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.854   1.868  -0.383  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.993   0.562  -0.409  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.281  -0.143  -0.229  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.439   0.772  -0.006  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.657  -0.052   0.162  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.062  -0.499   1.407  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.181  -1.261   1.593  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.961  -1.620   0.526  1.00  0.00           C  
HETATM   18  O3  UNL     1      -8.109  -2.393   0.658  1.00  0.00           O  
HETATM   19  C16 UNL     1      -6.589  -1.192  -0.737  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.456  -0.423  -0.897  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.946   1.928  -0.217  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.153   1.313  -0.504  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.255  -0.053  -0.438  1.00  0.00           C  
HETATM   24  O4  UNL     1       7.457  -0.676  -0.723  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.679  -3.309  -0.604  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.612  -2.685   1.064  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.761  -4.018   0.693  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.125  -0.799   0.465  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.674   2.828   0.918  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.981   1.123   1.142  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.281   2.517  -1.580  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.532   0.946  -1.207  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.761   2.431  -0.215  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.118  -0.040  -0.572  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.479  -0.675  -1.206  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.261  -0.882   0.593  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.596   1.494  -0.827  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.299   1.369   0.942  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.460  -0.227   2.261  1.00  0.00           H  
HETATM   40  H16 UNL     1      -6.454  -1.583   2.576  1.00  0.00           H  
HETATM   41  H17 UNL     1      -8.124  -3.395   0.612  1.00  0.00           H  
HETATM   42  H18 UNL     1      -7.214  -1.479  -1.584  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.197  -0.106  -1.913  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.896   3.007  -0.277  1.00  0.00           H  
HETATM   45  H21 UNL     1       7.044   1.875  -0.785  1.00  0.00           H  
HETATM   46  H22 UNL     1       7.618  -1.652  -0.701  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6   21   21
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9    9   10
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   15   20
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   19
CONECT   18   41
CONECT   19   20   20   42
CONECT   20   43
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24
CONECT   24   46
END

HMDB0034720
     RDKit          3D
Gingerenone C
 46 47  0  0  0  0  0  0  0  0999 V2000
    4.2874   -3.0800    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -2.1962   -0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -0.8213   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -0.1825    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    1.1882    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.8287    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    1.9550   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    2.5855   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    3.8538   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.8675   -0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    0.5617   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -0.1431   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394    0.7723   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574   -0.0522    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -0.4989    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -1.2613    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -1.6195    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091   -2.3934    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5891   -1.1917   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4555   -0.4233   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.9282   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    1.3126   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -0.0529   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567   -0.6762   -0.7233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -3.3090   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -2.6852    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -4.0178    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -0.7993    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    2.8282    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.1234    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813    2.5168   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    0.9455   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.4315   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.0404   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788   -0.6750   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.8822    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    1.4943   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    1.3685    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604   -0.2265    2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -1.5835    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1245   -3.3953    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2145   -1.4795   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.1057   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    3.0073   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439    1.8754   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -1.6524   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one	HMDB

Chemical Formula

C₂₀H₂₂O₄

Average Molecular Weight

326.3863

Monoisotopic Molecular Weight

326.151809192

IUPAC Name

(4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one

Traditional Name

(4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one

CAS Registry Number

128701-01-9

SMILES

COC1=C(O)C=CC(CCC(=O)\C=C\CCC2=CC=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+

InChI Key

JYHZFCAVESZNKO-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Shogaol
Methoxyphenol
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:70703 )
enone (CHEBI:70703 )
monomethoxybenzene (CHEBI:70703 )
diarylheptanoid (CHEBI:70703 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034720)

Cellular substructure

Membrane (HMDB: HMDB0034720)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034720)

Source

Exogenous

Food

Food (HMDB: HMDB0034720)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034720)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide (HMDB: HMDB0034720)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0034720)

Biological role

fungicide (HMDB: HMDB0034720)

Nutrient

Nutrient (HMDB: HMDB0034720)

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	10.63 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	0.0062 g/L	ALOGPS
logP	4.12	ALOGPS
logP	4.79	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-4.5	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	8	ChemAxon
Refractivity	95.56 m³·mol⁻¹	ChemAxon
Polarizability	36.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.768	30932474
DeepCCS	[M-H]-	182.41	30932474
DeepCCS	[M-2H]-	216.658	30932474
DeepCCS	[M+Na]+	192.691	30932474
AllCCS	[M+H]+	183.1	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	181.3	32859911
AllCCS	[M+Na-2H]-	181.5	32859911
AllCCS	[M+HCOO]-	181.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gingerenone C	COC1=C(O)C=CC(CCC(=O)\C=C\CCC2=CC=C(O)C=C2)=C1	4919.4	Standard polar	33892256
Gingerenone C	COC1=C(O)C=CC(CCC(=O)\C=C\CCC2=CC=C(O)C=C2)=C1	2931.3	Standard non polar	33892256
Gingerenone C	COC1=C(O)C=CC(CCC(=O)\C=C\CCC2=CC=C(O)C=C2)=C1	3038.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gingerenone C,1TMS,isomer #1	COC1=CC(CCC(=O)/C=C/CCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	3072.4	Semi standard non polar	33892256
Gingerenone C,1TMS,isomer #2	COC1=CC(CCC(=O)/C=C/CCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	2990.4	Semi standard non polar	33892256
Gingerenone C,1TMS,isomer #3	COC1=CC(CC=C(/C=C/CCC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O	3337.2	Semi standard non polar	33892256
Gingerenone C,2TMS,isomer #1	COC1=CC(CCC(=O)/C=C/CCC2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	3029.3	Semi standard non polar	33892256
Gingerenone C,2TMS,isomer #2	COC1=CC(CC=C(/C=C/CCC2=CC=C(O)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3281.6	Semi standard non polar	33892256
Gingerenone C,2TMS,isomer #3	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O	3226.3	Semi standard non polar	33892256
Gingerenone C,3TMS,isomer #1	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3241.1	Semi standard non polar	33892256
Gingerenone C,3TMS,isomer #1	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C)C=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2876.4	Standard non polar	33892256
Gingerenone C,1TBDMS,isomer #1	COC1=CC(CCC(=O)/C=C/CCC2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3334.2	Semi standard non polar	33892256
Gingerenone C,1TBDMS,isomer #2	COC1=CC(CCC(=O)/C=C/CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	3273.4	Semi standard non polar	33892256
Gingerenone C,1TBDMS,isomer #3	COC1=CC(CC=C(/C=C/CCC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3611.4	Semi standard non polar	33892256
Gingerenone C,2TBDMS,isomer #1	COC1=CC(CCC(=O)/C=C/CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3505.3	Semi standard non polar	33892256
Gingerenone C,2TBDMS,isomer #2	COC1=CC(CC=C(/C=C/CCC2=CC=C(O)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3821.9	Semi standard non polar	33892256
Gingerenone C,2TBDMS,isomer #3	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3762.6	Semi standard non polar	33892256
Gingerenone C,3TBDMS,isomer #1	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3982.9	Semi standard non polar	33892256
Gingerenone C,3TBDMS,isomer #1	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3466.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerenone C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-1910000000-d897675d4fa5716fb8bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerenone C GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-2292400000-8c4e894f64e2c90d2d4a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerenone C GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 10V, Positive-QTOF	splash10-004i-0319000000-d5f0f78b09bdc5460483	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 20V, Positive-QTOF	splash10-057s-0921000000-86df3ef5ac19956e5f75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 40V, Positive-QTOF	splash10-0a4r-2910000000-5f0ac72e39ac864f30a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 10V, Negative-QTOF	splash10-004i-0209000000-e680c9e676f5b4f48ba0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 20V, Negative-QTOF	splash10-004i-0916000000-18f6980c470ad6e06405	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 40V, Negative-QTOF	splash10-000i-1900000000-0d65ff5e7d5777912475	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 10V, Positive-QTOF	splash10-004i-0129000000-4bbb0a14e7d5ec9fe05a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 20V, Positive-QTOF	splash10-0a70-0931000000-331820dfa90e14528c1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 40V, Positive-QTOF	splash10-000i-1910000000-be21856b540b6d7294fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 10V, Negative-QTOF	splash10-004i-0009000000-efbc03013831507c9923	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 20V, Negative-QTOF	splash10-00di-0937000000-abe393de46b3639551cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone C 40V, Negative-QTOF	splash10-0g4i-1694000000-9bef7c9fecb594c31ebc	2021-09-22	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

FDB013257

KNApSAcK ID

Not Available

Chemspider ID

4476437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317593

PDB ID

Not Available

ChEBI ID

70703

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1845361

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Gingerenone C (HMDB0034720)

MOL for HMDB0034720 (Gingerenone C)

3D MOL for HMDB0034720 (Gingerenone C)

3D SDF for HMDB0034720 (Gingerenone C)

3D-SDF for HMDB0034720 (Gingerenone C)

PDB for HMDB0034720 (Gingerenone C)

3D PDB for HMDB0034720 (Gingerenone C)

SMILES for HMDB0034720 (Gingerenone C)

INCHI for HMDB0034720 (Gingerenone C)

Structure for HMDB0034720 (Gingerenone C)

3D Structure for HMDB0034720 (Gingerenone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra