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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:22:59 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035403

Secondary Accession Numbers

HMDB35403

Metabolite Identification

Common Name

Gingerenone A

Description

Gingerenone A 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 A has been detected, but not quantified in, gingers (Zingiber officinale) and herbs and spices. This could make gingerenone a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gingerenone A.

Structure

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


  Mrv0541 02241216512D          

 26 27  0  0  0  0            999 V2000
   -4.2872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.4112    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
   -0.7152    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0035403
     RDKit          3D
Gingerenone A
 50 51  0  0  0  0  0  0  0  0999 V2000
   -2.5329   -2.9659    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -2.0870    1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.8394    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -0.4119   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    0.8399   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    1.2367   -1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    1.9255   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    0.9437   -2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    1.2095   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.2222   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -0.8804   -2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.5159   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.6466   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -0.4506   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.1415   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    0.3424   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -0.0401    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612    0.1463    1.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131   -0.6327    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -1.0314    2.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -1.6376    3.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -0.8231    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    1.6858    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    1.2702    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.0207    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.3935    3.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -4.0008    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -3.0108   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -2.5734   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -1.0574   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.3129   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.8664   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    2.8174   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    2.2617   -3.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.0133   -2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    2.1365   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    1.4253   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    0.7804    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -1.5919   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.7894   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    0.4674   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    0.8084   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    0.5781    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -2.4826    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -0.8619    3.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -1.9234    4.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.2884    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727    2.6579    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    1.9629    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.3031    3.5123 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
  9 10  1  0
 10 11  2  0
 10 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  1  0
 20 21  1  0
 19 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
M  END


  Mrv0541 02241216512D          

 26 27  0  0  0  0            999 V2000
   -4.2872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.4112    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
   -0.7152    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035403

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+

> <INCHI_KEY>
FWDXZNKYDTXGOT-GQCTYLIASA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.4123

> <EXACT_MASS>
356.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64417254688489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.628584422666666

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.440327549406263

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.778192319167099

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333693246420182

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
102.0241

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gingerenone A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035403
     RDKit          3D
Gingerenone A
 50 51  0  0  0  0  0  0  0  0999 V2000
   -2.5329   -2.9659    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -2.0870    1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.8394    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -0.4119   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    0.8399   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    1.2367   -1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    1.9255   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    0.9437   -2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    1.2095   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.2222   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -0.8804   -2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.5159   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.6466   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -0.4506   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.1415   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    0.3424   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -0.0401    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612    0.1463    1.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131   -0.6327    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -1.0314    2.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -1.6376    3.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -0.8231    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    1.6858    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    1.2702    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.0207    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.3935    3.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -4.0008    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -3.0108   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -2.5734   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -1.0574   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.3129   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.8664   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    2.8174   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    2.2617   -3.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.0133   -2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    2.1365   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    1.4253   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    0.7804    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -1.5919   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.7894   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    0.4674   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    0.8084   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    0.5781    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -2.4826    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -0.8619    3.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -1.9234    4.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.2884    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727    2.6579    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    1.9629    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.3031    3.5123 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
  9 10  1  0
 10 11  2  0
 10 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  1  0
 20 21  1  0
 19 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  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      -8.003   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.003  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.670  -2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.340  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.340   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.670   0.768   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.335   0.768   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.670   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.335  -2.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.005   0.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.670   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.335   0.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.335   2.311   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.335   0.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.670   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.005   0.768   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.340   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.340  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.673  -2.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.673   0.768   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.337  -2.311   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.337   0.768   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.670  -0.005   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7                                                            
CONECT    9    2                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   25                                                  
CONECT   23   18   22                                                       
CONECT   24   21                                                            
CONECT   25   22   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0035403
HETATM    1  C1  UNL     1      -2.533  -2.966   0.143  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.792  -2.087   1.228  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.339  -0.839   0.991  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.646  -0.412  -0.273  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.195   0.840  -0.505  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.503   1.237  -1.912  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.283   1.925  -2.517  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.179   0.944  -2.472  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.091   1.209  -1.806  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.029   0.222  -1.784  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.144  -0.880  -2.396  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.211   0.516  -1.030  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.148  -0.647  -1.158  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.420  -0.451  -0.436  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.466   0.142  -1.113  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.675   0.342  -0.468  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.860  -0.040   0.848  1.00  0.00           C  
HETATM   18  O3  UNL     1       7.061   0.146   1.527  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.813  -0.633   1.525  1.00  0.00           C  
HETATM   20  O4  UNL     1       4.964  -1.031   2.854  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.862  -1.638   3.512  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.619  -0.823   0.865  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.442   1.686   0.557  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.140   1.270   1.826  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.594   0.021   2.034  1.00  0.00           C  
HETATM   26  O5  UNL     1      -3.290  -0.393   3.330  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.301  -4.001   0.527  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.419  -3.011  -0.547  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.672  -2.573  -0.430  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.461  -1.057  -1.127  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.685   0.313  -2.502  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.393   1.866  -1.975  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.086   2.817  -1.897  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.465   2.262  -3.536  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.296   0.013  -2.997  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.939   2.137  -1.264  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.657   1.425  -1.487  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.974   0.780   0.014  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.710  -1.592  -0.809  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.385  -0.789  -2.232  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.383   0.467  -2.158  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.529   0.808  -0.969  1.00  0.00           H  
HETATM   43  H17 UNL     1       7.855   0.578   1.066  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.439  -2.483   2.930  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.069  -0.862   3.580  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.121  -1.923   4.548  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.804  -1.288   1.404  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.873   2.658   0.334  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.348   1.963   2.646  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.890  -1.303   3.512  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9    9   35
CONECT    9   10   36
CONECT   10   11   11   12
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   15   22
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   44   45   46
CONECT   22   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26
CONECT   26   50
END

HMDB0035403
     RDKit          3D
Gingerenone A
 50 51  0  0  0  0  0  0  0  0999 V2000
   -2.5329   -2.9659    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -2.0870    1.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.8394    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -0.4119   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    0.8399   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    1.2367   -1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    1.9255   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    0.9437   -2.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    1.2095   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.2222   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -0.8804   -2.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.5159   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.6466   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -0.4506   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660    0.1415   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    0.3424   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602   -0.0401    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612    0.1463    1.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131   -0.6327    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -1.0314    2.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -1.6376    3.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -0.8231    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    1.6858    0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    1.2702    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    0.0207    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897   -0.3935    3.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -4.0008    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -3.0108   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -2.5734   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -1.0574   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.3129   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.8664   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    2.8174   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    2.2617   -3.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.0133   -2.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    2.1365   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574    1.4253   -1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    0.7804    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -1.5919   -0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.7894   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    0.4674   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    0.8084   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    0.5781    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -2.4826    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -0.8619    3.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -1.9234    4.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.2884    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727    2.6579    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    1.9629    2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.3031    3.5123 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
  9 10  1  0
 10 11  2  0
 10 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  1  0
 20 21  1  0
 19 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,7-Bis(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one, 9ci	HMDB

Chemical Formula

C₂₁H₂₄O₅

Average Molecular Weight

356.4123

Monoisotopic Molecular Weight

356.162373878

IUPAC Name

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

Traditional Name

gingerenone A

CAS Registry Number

128700-97-0

SMILES

COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+

InChI Key

FWDXZNKYDTXGOT-GQCTYLIASA-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

diarylheptanoid (CHEBI:5352 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035403)

Cellular substructure

Membrane (HMDB: HMDB0035403)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035403)

Source

Exogenous

Food

Food (HMDB: HMDB0035403)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035403)

Process

Not Available

Role

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	2.6 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	0.0036 g/L	ALOGPS
logP	4.24	ALOGPS
logP	4.63	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.02 m³·mol⁻¹	ChemAxon
Polarizability	39.64 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]+	182.483	30932474
DeepCCS	[M-H]-	180.125	30932474
DeepCCS	[M-2H]-	214.446	30932474
DeepCCS	[M+Na]+	190.526	30932474
AllCCS	[M+H]+	190.5	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	189.3	32859911
AllCCS	[M+HCOO]-	190.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gingerenone A	COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O	5351.9	Standard polar	33892256
Gingerenone A	COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O	3125.6	Standard non polar	33892256
Gingerenone A	COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O	3122.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gingerenone A,1TMS,isomer #1	COC1=CC(CCC(=O)/C=C/CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3125.7	Semi standard non polar	33892256
Gingerenone A,1TMS,isomer #2	COC1=CC(CC/C=C/C(=O)CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3121.0	Semi standard non polar	33892256
Gingerenone A,1TMS,isomer #3	COC1=CC(CC=C(/C=C/CCC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3340.5	Semi standard non polar	33892256
Gingerenone A,2TMS,isomer #1	COC1=CC(CC/C=C/C(=O)CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3100.3	Semi standard non polar	33892256
Gingerenone A,2TMS,isomer #2	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3314.3	Semi standard non polar	33892256
Gingerenone A,2TMS,isomer #3	COC1=CC(CC/C=C/C(=CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3300.9	Semi standard non polar	33892256
Gingerenone A,3TMS,isomer #1	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3326.6	Semi standard non polar	33892256
Gingerenone A,3TMS,isomer #1	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3022.7	Standard non polar	33892256
Gingerenone A,1TBDMS,isomer #1	COC1=CC(CCC(=O)/C=C/CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3384.2	Semi standard non polar	33892256
Gingerenone A,1TBDMS,isomer #2	COC1=CC(CC/C=C/C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3379.7	Semi standard non polar	33892256
Gingerenone A,1TBDMS,isomer #3	COC1=CC(CC=C(/C=C/CCC2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3618.6	Semi standard non polar	33892256
Gingerenone A,2TBDMS,isomer #1	COC1=CC(CC/C=C/C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3572.7	Semi standard non polar	33892256
Gingerenone A,2TBDMS,isomer #2	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3825.5	Semi standard non polar	33892256
Gingerenone A,2TBDMS,isomer #3	COC1=CC(CC/C=C/C(=CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3825.6	Semi standard non polar	33892256
Gingerenone A,3TBDMS,isomer #1	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4008.0	Semi standard non polar	33892256
Gingerenone A,3TBDMS,isomer #1	COC1=CC(CC=C(/C=C/CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3605.7	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0573-1942000000-d26a3ebe9599ca6cca57	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerenone A GC-MS (2 TMS) - 70eV, Positive	splash10-000i-2080900000-b54de3fc877ea4059caa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gingerenone A 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 A 10V, Positive-QTOF	splash10-0a4i-0219000000-73aba82c001adaa5ea8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 20V, Positive-QTOF	splash10-0bvr-0965000000-f88e43554910cbea538e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 40V, Positive-QTOF	splash10-0f79-2952000000-51744c8a988982d5e807	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 10V, Negative-QTOF	splash10-0a4i-0109000000-feba985dd14406c517f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 20V, Negative-QTOF	splash10-0a4i-0449000000-93e0e17269c32ffa5495	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 40V, Negative-QTOF	splash10-0gb9-0694000000-2547b21546484932233a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 10V, Positive-QTOF	splash10-0a4i-0109000000-89b8991e806af9585ade	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 20V, Positive-QTOF	splash10-000i-0935000000-0dc2568dd36401ce5ff2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 40V, Positive-QTOF	splash10-000i-2930000000-6fa73ac6df630b03fe5f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 10V, Negative-QTOF	splash10-0a4i-0019000000-edc3fdb928940fbfd756	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 20V, Negative-QTOF	splash10-059i-0943000000-90a20b3a53cd13d9e43e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gingerenone A 40V, Negative-QTOF	splash10-0udr-2942000000-66b1d1b5e693b0223072	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281775

PDB ID

Not Available

ChEBI ID

5352

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1849651

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 A (HMDB0035403)

MOL for HMDB0035403 (Gingerenone A)

3D MOL for HMDB0035403 (Gingerenone A)

3D SDF for HMDB0035403 (Gingerenone A)

3D-SDF for HMDB0035403 (Gingerenone A)

PDB for HMDB0035403 (Gingerenone A)

3D PDB for HMDB0035403 (Gingerenone A)

SMILES for HMDB0035403 (Gingerenone A)

INCHI for HMDB0035403 (Gingerenone A)

Structure for HMDB0035403 (Gingerenone A)

3D Structure for HMDB0035403 (Gingerenone A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra