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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:09 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0032005

Secondary Accession Numbers

HMDB32005

Metabolite Identification

Common Name

2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone

Description

2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 2-geranyl-2',3,4,4'-tetrahydroxydihydrochalcone is considered to be a flavonoid. 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone has been detected, but not quantified in, fruits. This could make 2-geranyl-2',3,4,4'-tetrahydroxydihydrochalcone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone.

Structure

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

  Mrv0541 05061306172D          

 30 31  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -0.7145   -3.7125    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    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
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  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  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END

HMDB0032005
     RDKit          3D
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone
 60 61  0  0  0  0  0  0  0  0999 V2000
    4.1631    3.4313    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    2.4201   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.8361   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    1.1406    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    0.0882   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -0.7483   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -1.4037   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -2.3088    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -1.1295    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -1.7103    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.2815    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.4428    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.0374    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.7769    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    0.8051   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    0.3007   -1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    1.4140   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    1.3646   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    1.8863   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    2.4619   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6789    2.9852   -2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    2.5235   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    1.9918    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    2.0773    1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -1.9584    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.3051    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -4.1441    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -5.4976    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -3.6265    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -4.5164    0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    4.1746    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    3.9888    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    2.9254    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    2.6052   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    2.3508   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    3.9443   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    0.8159    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -0.5237   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    0.6059   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239   -1.5248   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -0.0667   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -2.1197    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -2.0690    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -3.3464    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -0.4429   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -2.5259    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.8618    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.4308    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    0.0048    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    1.8116    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.3395    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.9331   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8823    1.8620   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4915    2.3768   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628    2.9784    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    2.4048    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.3155    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -3.6727   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -6.1191    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -4.3579    0.9695 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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 11  1  0
 23 17  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
 13 49  1  0
 14 50  1  0
 14 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 30 60  1  0
M  END

  Mrv0541 05061306172D          

 30 31  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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
   -0.7145   -3.7125    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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    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
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  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  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  2  0  0  0  0
 25 20  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032005

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+

> <INCHI_KEY>
FVNFXIPJDHVJGE-REZTVBANSA-N

> <FORMULA>
C25H30O5

> <MOLECULAR_WEIGHT>
410.5027

> <EXACT_MASS>
410.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.219568725723526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}propan-1-one

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
6.633821807

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.163674916109256

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.865170817240478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.908504720692478

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
121.75269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032005
     RDKit          3D
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone
 60 61  0  0  0  0  0  0  0  0999 V2000
    4.1631    3.4313    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    2.4201   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.8361   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    1.1406    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    0.0882   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -0.7483   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -1.4037   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -2.3088    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -1.1295    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -1.7103    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.2815    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.4428    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.0374    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.7769    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    0.8051   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    0.3007   -1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    1.4140   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    1.3646   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    1.8863   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    2.4619   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6789    2.9852   -2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    2.5235   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    1.9918    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    2.0773    1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -1.9584    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.3051    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -4.1441    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -5.4976    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -3.6265    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -4.5164    0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    4.1746    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    3.9888    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    2.9254    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    2.6052   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    2.3508   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    3.9443   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    0.8159    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -0.5237   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    0.6059   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239   -1.5248   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -0.0667   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -2.1197    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -2.0690    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -3.3464    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -0.4429   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -2.5259    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.8618    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.4308    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    0.0048    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    1.8116    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.3395    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.9331   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8823    1.8620   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4915    2.3768   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628    2.9784    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    2.4048    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.3155    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -3.6727   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -6.1191    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -4.3579    0.9695 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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 11  1  0
 23 17  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
 13 49  1  0
 14 50  1  0
 14 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 30 60  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      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   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       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   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   11   17                                                       
CONECT    8   13   18                                                       
CONECT    9   14   18                                                       
CONECT   10   12   19                                                       
CONECT   11    7   20                                                       
CONECT   12   10   21                                                       
CONECT   13    8   22                                                       
CONECT   14    9   23                                                       
CONECT   15   19   24                                                       
CONECT   16    1    2    5                                                  
CONECT   17    3    6    7                                                  
CONECT   18    8    9   20                                                  
CONECT   19   10   15   26                                                  
CONECT   20   11   18   25                                                  
CONECT   21   12   22   24                                                  
CONECT   22   13   21   27                                                  
CONECT   23   14   25   28                                                  
CONECT   24   15   21   29                                                  
CONECT   25   20   23   30                                                  
CONECT   26   19                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0032005
HETATM    1  C1  UNL     1       4.163   3.431   0.784  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.645   2.420  -0.193  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.336   2.836  -1.430  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.460   1.141   0.048  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.928   0.088  -0.908  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.743  -0.748  -1.359  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.112  -1.404  -0.146  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.916  -2.309   0.704  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.870  -1.129   0.132  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.164  -1.710   1.278  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.177  -2.281   0.946  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.293  -1.443   0.873  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.149  -0.037   1.231  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.393   0.777   0.972  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.778   0.805  -0.446  1.00  0.00           C  
HETATM   16  O1  UNL     1      -2.024   0.301  -1.337  1.00  0.00           O  
HETATM   17  C16 UNL     1      -4.037   1.414  -0.822  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.385   1.365  -2.181  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.588   1.886  -2.598  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.468   2.462  -1.702  1.00  0.00           C  
HETATM   21  O2  UNL     1      -7.679   2.985  -2.126  1.00  0.00           O  
HETATM   22  C20 UNL     1      -6.149   2.523  -0.360  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.933   1.992   0.031  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.641   2.077   1.379  1.00  0.00           O  
HETATM   25  C22 UNL     1      -2.535  -1.958   0.520  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.608  -3.305   0.253  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.527  -4.144   0.321  1.00  0.00           C  
HETATM   28  O4  UNL     1      -1.664  -5.498   0.040  1.00  0.00           O  
HETATM   29  C25 UNL     1      -0.263  -3.627   0.679  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.791  -4.516   0.734  1.00  0.00           O  
HETATM   31  H1  UNL     1       4.939   4.175   1.052  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.308   3.989   0.306  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.813   2.925   1.710  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.696   2.605  -2.300  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.340   2.351  -1.516  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.452   3.944  -1.402  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.956   0.816   0.959  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.744  -0.524  -0.508  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.291   0.606  -1.809  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.124  -1.525  -2.062  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.014  -0.067  -1.825  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.679  -2.120   1.761  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.018  -2.069   0.611  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.746  -3.346   0.436  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.346  -0.443  -0.536  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.749  -2.526   1.726  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.036  -0.862   2.015  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.334   0.431   0.693  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.985   0.005   2.349  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.205   1.812   1.307  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.176   0.340   1.624  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.746   0.933  -2.919  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.882   1.862  -3.644  1.00  0.00           H  
HETATM   54  H24 UNL     1      -8.491   2.377  -2.146  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.863   2.978   0.304  1.00  0.00           H  
HETATM   56  H26 UNL     1      -5.237   2.405   2.099  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.412  -1.316   0.467  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.607  -3.673  -0.023  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.881  -6.119   0.087  1.00  0.00           H  
HETATM   60  H30 UNL     1       1.732  -4.358   0.969  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   25
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   16   17
CONECT   17   18   18   23
CONECT   18   19   52
CONECT   19   20   20   53
CONECT   20   21   22
CONECT   21   54
CONECT   22   23   23   55
CONECT   23   24
CONECT   24   56
CONECT   25   26   26   57
CONECT   26   27   58
CONECT   27   28   29   29
CONECT   28   59
CONECT   29   30
CONECT   30   60
END

HMDB0032005
     RDKit          3D
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone
 60 61  0  0  0  0  0  0  0  0999 V2000
    4.1631    3.4313    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    2.4201   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    2.8361   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4598    1.1406    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    0.0882   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -0.7483   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   -1.4037   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -2.3088    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   -1.1295    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -1.7103    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -2.2815    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -1.4428    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.0374    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    0.7769    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    0.8051   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    0.3007   -1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371    1.4140   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    1.3646   -2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879    1.8863   -2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680    2.4619   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6789    2.9852   -2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1495    2.5235   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326    1.9918    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414    2.0773    1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -1.9584    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.3051    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -4.1441    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -5.4976    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -3.6265    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -4.5164    0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    4.1746    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    3.9888    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    2.9254    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    2.6052   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399    2.3508   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    3.9443   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556    0.8159    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438   -0.5237   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    0.6059   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239   -1.5248   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -0.0667   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -2.1197    1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180   -2.0690    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -3.3464    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -0.4429   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -2.5259    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -0.8618    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.4308    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    0.0048    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046    1.8116    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    0.3395    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.9331   -2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8823    1.8620   -3.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4915    2.3768   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8628    2.9784    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366    2.4048    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.3155    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073   -3.6727   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -6.1191    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -4.3579    0.9695 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
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 12 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 11  1  0
 23 17  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
 13 49  1  0
 14 50  1  0
 14 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,2',4'-Tetrahydroxy-2-geranyldihydrochalcone	HMDB
AC-5-1	HMDB
AC 5-1	MeSH

Chemical Formula

C₂₅H₃₀O₅

Average Molecular Weight

410.5027

Monoisotopic Molecular Weight

410.20932407

IUPAC Name

1-(2,4-dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}propan-1-one

Traditional Name

1-(2,4-dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}propan-1-one

CAS Registry Number

113866-89-0

SMILES

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

InChI Identifier

InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+

InChI Key

FVNFXIPJDHVJGE-REZTVBANSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Monocyclic monoterpenoid
Monoterpenoid
Aromatic monoterpenoid
Phenylketone
Catechol
Resorcinol
Benzoyl
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120455 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032005)

Source

Endogenous

Endogenous (HMDB: HMDB0032005)

Plant

Plant (HMDB: HMDB0032005)

Exogenous

Food

Food (HMDB: HMDB0032005)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0032005)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0032005)

Role

Biological role

Energy source (HMDB: HMDB0032005)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032005)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 - 136 °C	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	0.0036 g/L	ALOGPS
logP	4.93	ALOGPS
logP	6.63	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.87	ChemAxon
pKa (Strongest Basic)	-3.9	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	9	ChemAxon
Refractivity	121.75 m³·mol⁻¹	ChemAxon
Polarizability	46.22 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]+	199.154	30932474
DeepCCS	[M-H]-	196.796	30932474
DeepCCS	[M-2H]-	230.939	30932474
DeepCCS	[M+Na]+	206.579	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	203.9	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.7	32859911
AllCCS	[M-H]-	200.0	32859911
AllCCS	[M+Na-2H]-	200.7	32859911
AllCCS	[M+HCOO]-	201.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone	CC(C)=CCC\C(C)=C\CC1=C(CCC(=O)C2=C(O)C=C(O)C=C2)C=CC(O)=C1O	5167.1	Standard polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone	CC(C)=CCC\C(C)=C\CC1=C(CCC(=O)C2=C(O)C=C(O)C=C2)C=CC(O)=C1O	3455.3	Standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone	CC(C)=CCC\C(C)=C\CC1=C(CCC(=O)C2=C(O)C=C(O)C=C2)C=CC(O)=C1O	3672.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,1TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C=CC(O)=C1O	3585.5	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,1TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C=CC(O)=C1O	3542.1	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,1TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O)C=CC(O[Si](C)(C)C)=C1O	3518.3	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,1TMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O)C=CC(O)=C1O[Si](C)(C)C	3497.3	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=CC(O)=C1O	3444.0	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O	3453.5	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C=CC(O)=C1O[Si](C)(C)C	3430.4	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C=CC(O[Si](C)(C)C)=C1O	3433.3	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TMS,isomer #5	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C=CC(O)=C1O[Si](C)(C)C	3423.6	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TMS,isomer #6	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3430.3	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,3TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O	3442.9	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,3TMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=CC(O)=C1O[Si](C)(C)C	3412.7	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,3TMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3409.7	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,3TMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3414.3	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,4TMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3453.2	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O	3861.2	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=CC(O)=C1O	3824.3	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	3804.8	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,1TBDMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	3764.3	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O	3954.1	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	3945.7	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	3907.4	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TBDMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	3923.9	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TBDMS,isomer #5	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	3902.2	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,2TBDMS,isomer #6	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3896.9	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	4053.3	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,3TBDMS,isomer #2	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	4032.2	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,3TBDMS,isomer #3	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4039.1	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,3TBDMS,isomer #4	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4048.5	Semi standard non polar	33892256
2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone,4TBDMS,isomer #1	CC(C)=CCC/C(C)=C/CC1=C(CCC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4209.6	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 - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4946000000-1ecc2705cc3ccfe60cc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2000109000-7d5ef8377d5c44c14053	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 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 - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 10V, Positive-QTOF	splash10-03di-0436900000-5306875ef670b1334f3a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 20V, Positive-QTOF	splash10-000i-1922000000-0a54d407adb14f8085a1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 40V, Positive-QTOF	splash10-000i-3900000000-124ceabc9f1ce1c55db0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 10V, Negative-QTOF	splash10-0a4i-0101900000-58747b9449a823252c58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 20V, Negative-QTOF	splash10-0a4i-0735900000-11c05cb5f3eef965e98f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 40V, Negative-QTOF	splash10-0a4i-3914000000-c9dcbff38d03983283fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 10V, Positive-QTOF	splash10-03di-2422900000-be7f410f2cca19367f28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 20V, Positive-QTOF	splash10-00lr-9715100000-a5078baa070c2129e918	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 40V, Positive-QTOF	splash10-02a6-9601000000-188d0751d06ccf4789b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 10V, Negative-QTOF	splash10-0a4i-0000900000-db39b11405f8785914dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 20V, Negative-QTOF	splash10-0a4r-0944500000-f11938968cc368e7d869	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone 40V, Negative-QTOF	splash10-0a4i-3901000000-3153bd0df2b58e506c76	2021-09-23	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

FDB008700

KNApSAcK ID

C00008018

Chemspider ID

4952507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6449829

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone (HMDB0032005)

MOL for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

3D MOL for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

3D SDF for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

3D-SDF for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

PDB for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

3D PDB for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

SMILES for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

INCHI for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

Structure for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

3D Structure for HMDB0032005 (2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra