Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:46 UTC

Update Date

2022-03-07 02:52:53 UTC

HMDB ID

HMDB0031236

Secondary Accession Numbers

HMDB31236

Metabolite Identification

Common Name

3'-Geranyl-2',4,4',6'-tetrahydroxychalcone

Description

3'-Geranyl-2',4,4',6'-tetrahydroxychalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, 3'-geranyl-2',4,4',6'-tetrahydroxychalcone is considered to be a flavonoid. 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone has been detected, but not quantified in, alcoholic beverages. This could make 3'-geranyl-2',4,4',6'-tetrahydroxychalcone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone.

Structure

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


  Mrv0541 05061305492D          

 30 31  0  0  0  0            999 V2000
   -7.8592   -2.8875    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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  5  2  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 20  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 25  1  0  0  0  0
M  END

HMDB0031236
     RDKit          3D
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.7838    0.6306   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404   -0.6605   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151   -1.0829   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -1.4321   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248   -1.0076    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.8418   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.4100    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.2992    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.7351    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    1.2185    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.4768    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    2.6111    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    3.5449   -0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    2.8573   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    1.9203   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    2.2447   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    0.7682    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -0.2052    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.2360    1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -0.4042    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    0.2040   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085   -0.3084   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2522   -1.4794    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712   -1.9261    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4258   -1.1352   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7473   -1.5830   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0120    0.0525   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7070    0.4604   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.5300    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.5333    1.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442    0.4960    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715    1.1904   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    1.2812   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811   -1.1669   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0761   -2.0920   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553   -0.3613   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194   -2.3589   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -0.0296    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.8185    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.0637   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -1.7622   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.7507    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.7029    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -2.1307    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    1.3411   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.1567    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    0.5101    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    3.4445    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.7449   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    3.0735   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -1.3958    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.1295   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044   -2.1208    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8884   -2.8691    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0232   -2.1618   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7369    0.6208   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4090    1.4107   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -1.3243    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 29 11  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  1  0
M  END


  Mrv0541 05061305492D          

 30 31  0  0  0  0            999 V2000
   -7.8592   -2.8875    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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  5  2  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 22 20  1  0  0  0  0
 23 15  1  0  0  0  0
 24 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 20  2  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031236

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-13-20-22(28)15-23(29)24(25(20)30)21(27)14-10-18-8-11-19(26)12-9-18/h5,7-12,14-15,26,28-30H,4,6,13H2,1-3H3/b14-10+,17-7+

> <INCHI_KEY>
GVXVZXDPRNGAOE-ZCFXJLACSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.04213633406994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
7.3643452966666665

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.628309062164426

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.613357116350236

> <JCHEM_PKA_STRONGEST_BASIC>
-5.619761465973627

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
122.84599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-geranylchalconaringenin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031236
     RDKit          3D
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.7838    0.6306   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404   -0.6605   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151   -1.0829   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -1.4321   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248   -1.0076    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.8418   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.4100    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.2992    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.7351    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    1.2185    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.4768    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    2.6111    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    3.5449   -0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    2.8573   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    1.9203   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    2.2447   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    0.7682    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -0.2052    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.2360    1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -0.4042    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    0.2040   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085   -0.3084   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2522   -1.4794    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712   -1.9261    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4258   -1.1352   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7473   -1.5830   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0120    0.0525   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7070    0.4604   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.5300    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.5333    1.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442    0.4960    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715    1.1904   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    1.2812   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811   -1.1669   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0761   -2.0920   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553   -0.3613   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194   -2.3589   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -0.0296    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.8185    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.0637   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -1.7622   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.7507    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.7029    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -2.1307    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    1.3411   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.1567    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    0.5101    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    3.4445    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.7449   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    3.0735   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -1.3958    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.1295   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044   -2.1208    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8884   -2.8691    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0232   -2.1618   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7369    0.6208   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4090    1.4107   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -1.3243    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 29 11  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  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     -14.671  -5.390   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      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   2.310   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      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5    6                                                       
CONECT    5    4   16                                                       
CONECT    6    4   17                                                       
CONECT    7   13   17                                                       
CONECT    8   11   18                                                       
CONECT    9   12   18                                                       
CONECT   10   14   18                                                       
CONECT   11    8   19                                                       
CONECT   12    9   19                                                       
CONECT   13    7   20                                                       
CONECT   14   10   21                                                       
CONECT   15   22   23                                                       
CONECT   16    1    2    5                                                  
CONECT   17    3    6    7                                                  
CONECT   18    8    9   10                                                  
CONECT   19   11   12   26                                                  
CONECT   20   13   22   25                                                  
CONECT   21   14   24   27                                                  
CONECT   22   15   20   28                                                  
CONECT   23   15   24   29                                                  
CONECT   24   21   23   25                                                  
CONECT   25   20   24   30                                                  
CONECT   26   19                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0031236
HETATM    1  C1  UNL     1       7.784   0.631  -0.312  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.640  -0.661  -1.039  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.715  -1.083  -1.974  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.586  -1.432  -0.872  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.525  -1.008   0.055  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.188  -0.842  -0.584  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.216  -0.410   0.452  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.977  -1.299   1.612  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.546   0.735   0.391  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.573   1.219   1.381  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.217   1.477   0.818  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.037   2.611   0.104  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.069   3.545  -0.105  1.00  0.00           O  
HETATM   14  C13 UNL     1      -1.195   2.857  -0.430  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.227   1.920  -0.215  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.441   2.245  -0.789  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.087   0.768   0.497  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.124  -0.205   0.732  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.680  -1.236   1.469  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.479  -0.404   0.419  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.419   0.204  -0.229  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.808  -0.308  -0.372  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.252  -1.479   0.164  1.00  0.00           C  
HETATM   24  C21 UNL     1      -8.571  -1.926   0.006  1.00  0.00           C  
HETATM   25  C22 UNL     1      -9.426  -1.135  -0.720  1.00  0.00           C  
HETATM   26  O4  UNL     1     -10.747  -1.583  -0.879  1.00  0.00           O  
HETATM   27  C23 UNL     1      -9.012   0.052  -1.275  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.707   0.460  -1.099  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.802   0.530   1.043  1.00  0.00           C  
HETATM   30  O5  UNL     1      -0.486  -0.533   1.760  1.00  0.00           O  
HETATM   31  H1  UNL     1       7.744   0.496   0.786  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.672   1.190  -0.601  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.895   1.281  -0.563  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.281  -1.167  -2.987  1.00  0.00           H  
HETATM   35  H5  UNL     1       9.076  -2.092  -1.643  1.00  0.00           H  
HETATM   36  H6  UNL     1       9.555  -0.361  -1.986  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.519  -2.359  -1.417  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.782  -0.030   0.535  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.450  -1.818   0.823  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.259  -0.064  -1.398  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.846  -1.762  -1.114  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.950  -1.751   1.531  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.054  -0.703   2.565  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.672  -2.131   1.717  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.765   1.341  -0.490  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.958   2.157   1.827  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.455   0.510   2.227  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.994   3.444   0.259  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.394   3.745  -1.007  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.613   3.073  -1.324  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.876  -1.396   0.867  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.224   1.130  -0.702  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.604  -2.121   0.738  1.00  0.00           H  
HETATM   54  H24 UNL     1      -8.888  -2.869   0.450  1.00  0.00           H  
HETATM   55  H25 UNL     1     -11.023  -2.162  -1.648  1.00  0.00           H  
HETATM   56  H26 UNL     1      -9.737   0.621  -1.832  1.00  0.00           H  
HETATM   57  H27 UNL     1      -7.409   1.411  -1.554  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.771  -1.324   2.127  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    9    9
CONECT    8   42   43   44
CONECT    9   10   45
CONECT   10   11   46   47
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   13   48
CONECT   14   15   15   49
CONECT   15   16   17
CONECT   16   50
CONECT   17   18   29   29
CONECT   18   19   19   20
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   23   28
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   26   27
CONECT   26   55
CONECT   27   28   28   56
CONECT   28   57
CONECT   29   30
CONECT   30   58
END

HMDB0031236
     RDKit          3D
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.7838    0.6306   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404   -0.6605   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151   -1.0829   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857   -1.4321   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248   -1.0076    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.8418   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.4100    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -1.2992    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.7351    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    1.2185    1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.4768    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0366    2.6111    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    3.5449   -0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    2.8573   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268    1.9203   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415    2.2447   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866    0.7682    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -0.2052    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.2360    1.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -0.4042    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    0.2040   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8085   -0.3084   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2522   -1.4794    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712   -1.9261    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4258   -1.1352   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7473   -1.5830   -0.8786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0120    0.0525   -1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7070    0.4604   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.5300    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.5333    1.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7442    0.4960    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6715    1.1904   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    1.2812   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811   -1.1669   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0761   -2.0920   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553   -0.3613   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194   -2.3589   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -0.0296    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.8185    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.0637   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -1.7622   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501   -1.7507    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -0.7029    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -2.1307    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    1.3411   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    2.1567    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    0.5101    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    3.4445    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    3.7449   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    3.0735   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -1.3958    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.1295   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044   -2.1208    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8884   -2.8691    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0232   -2.1618   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7369    0.6208   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4090    1.4107   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -1.3243    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 29 11  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Geranylchalconaringenin	ChEMBL, HMDB
3'-Geranyl-4,2',4',6'-tetrahydroxychalcone	HMDB

Chemical Formula

C₂₅H₂₈O₅

Average Molecular Weight

408.4868

Monoisotopic Molecular Weight

408.193674006

IUPAC Name

(2E)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

3'-geranylchalconaringenin

CAS Registry Number

189299-03-4

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-13-20-22(28)15-23(29)24(25(20)30)21(27)14-10-18-8-11-19(26)12-9-18/h5,7-12,14-15,26,28-30H,4,6,13H2,1-3H3/b14-10+,17-7+

InChI Key

GVXVZXDPRNGAOE-ZCFXJLACSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Acylphloroglucinol derivative
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Benzenetriol
Phloroglucinol derivative
Benzoyl
Styrene
Aryl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated ketone
Vinylogous acid
Enone
Acryloyl-group
Ketone
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120257 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031236)

Cellular substructure

Extracellular (HMDB: HMDB0031236)
Membrane (HMDB: HMDB0031236)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031236)

Source

Endogenous

Endogenous (HMDB: HMDB0031236)

Plant

Plant (HMDB: HMDB0031236)

Exogenous

Food

Food (HMDB: HMDB0031236)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0031236)

Role

Biological role

Energy source (HMDB: HMDB0031236)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031236)

Emulsifier (HMDB: HMDB0031236)

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
Water Solubility	0.0064 g/L	ALOGPS
logP	5.05	ALOGPS
logP	7.36	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.85 m³·mol⁻¹	ChemAxon
Polarizability	46.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.114	30932474
DeepCCS	[M-H]-	194.718	30932474
DeepCCS	[M-2H]-	228.116	30932474
DeepCCS	[M+Na]+	203.326	30932474
AllCCS	[M+H]+	206.7	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	209.2	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	196.3	32859911
AllCCS	[M+HCOO]-	197.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone	CC(C)=CCC\C(C)=C\CC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C=C1O	5594.7	Standard polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone	CC(C)=CCC\C(C)=C\CC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C=C1O	3336.7	Standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone	CC(C)=CCC\C(C)=C\CC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C=C1O	3789.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	3644.8	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	3643.6	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,1TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O	3654.4	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,1TMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O	3625.2	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	3530.9	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	3567.0	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	3553.7	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	3568.6	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TMS,isomer #5	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	3570.2	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TMS,isomer #6	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O	3524.7	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	3523.4	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,3TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	3546.7	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,3TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	3542.5	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,3TMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	3544.1	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,4TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	3584.8	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	3906.9	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	3894.3	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O	3893.4	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,1TBDMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O	3870.0	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	4061.8	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	4106.8	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	4078.9	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TBDMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	4095.4	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TBDMS,isomer #5	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	4092.5	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,2TBDMS,isomer #6	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O	4042.9	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	4230.3	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,3TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	4247.5	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,3TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	4267.1	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,3TBDMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	4281.3	Semi standard non polar	33892256
3'-Geranyl-2',4,4',6'-tetrahydroxychalcone,4TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	4440.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n4-7649000000-19543aa390e079550a5a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2000019000-85a4ce3385fac60edbf3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 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 - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 10V, Positive-QTOF	splash10-0a4i-0437900000-dea04245b91cfaffe776	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 20V, Positive-QTOF	splash10-059i-2943100000-f2c20f12b4ae4878758e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 40V, Positive-QTOF	splash10-014i-7911000000-ed9ee1ff8f22e2b6502c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 10V, Negative-QTOF	splash10-0a4i-0131900000-382830bebe595e48d716	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 20V, Negative-QTOF	splash10-08fr-0591300000-c6ed694efa3b4e23cfbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 40V, Negative-QTOF	splash10-05n3-1941000000-854a67a6f68b58fa7800	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 10V, Negative-QTOF	splash10-0a4i-0010900000-614bf70584e38435f528	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 20V, Negative-QTOF	splash10-0a4r-0669600000-85f198f1c5c4de705869	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 40V, Negative-QTOF	splash10-014l-0932000000-e61a19bf3bba375f53fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 10V, Positive-QTOF	splash10-0a4i-0411900000-1d024c561c59c2403723	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 20V, Positive-QTOF	splash10-015a-7793100000-957f26de1a94addfefec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone 40V, Positive-QTOF	splash10-014i-4911000000-e82b39f82e4b6656937e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB003262

KNApSAcK ID

C00014471

Chemspider ID

8245568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10070028

PDB ID

Not Available

ChEBI ID

567360

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

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

Showing metabocard for 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone (HMDB0031236)

MOL for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

3D MOL for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

3D SDF for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

3D-SDF for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

PDB for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

3D PDB for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

SMILES for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

INCHI for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

Structure for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

3D Structure for HMDB0031236 (3'-Geranyl-2',4,4',6'-tetrahydroxychalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra