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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:51:00 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040317

Secondary Accession Numbers

HMDB40317

Metabolite Identification

Common Name

(E)-2'-Geranyl-3',4',7-trihydroxyflavanone

Description

(E)-2'-Geranyl-3',4',7-trihydroxyflavanone belongs to the class of organic compounds known as 2'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 2'-position (E)-2'-Geranyl-3',4',7-trihydroxyflavanone has been detected, but not quantified in, fruits. This could make (e)-2'-geranyl-3',4',7-trihydroxyflavanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2'-Geranyl-3',4',7-trihydroxyflavanone.

Structure

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


  Mrv0541 05061311452D          

 30 32  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 20  2  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  2  0  0  0  0
 26 17  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 25  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

HMDB0040317
     RDKit          3D
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone
 58 60  0  0  0  0  0  0  0  0999 V2000
   -6.2185    1.2056   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    0.4488    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    0.2694    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301   -0.0456    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.1086   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.8372    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    1.0078   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    1.7968   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.5047   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -0.2724    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -1.5897    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -1.8237    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112   -0.7868    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -1.4640    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.3871    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -0.6727    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    0.9063    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    1.8571    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    3.0894   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    3.3664   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    4.6212   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    2.3720   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.1238   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    0.1037   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -3.1158   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -4.1530   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -3.9381    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -5.0111    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -2.6717    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -2.4019    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    0.5377   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    1.7462   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    2.0110   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835    0.1988    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8780   -0.7289    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882    1.1067    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -0.5997    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.6760   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.8747   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.2518    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    1.8591    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    2.0628   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    1.0784   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    2.6433   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.7052   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.2857    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   -0.4583    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -0.2751    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.7871   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -2.3176    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    1.6361    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    3.8585   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    4.9540   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    2.5956   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -3.3568   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -5.1550   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -4.8696    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -3.0690    1.0288 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
 24 13  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
 14 49  1  0
 14 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 30 58  1  0
M  END


  Mrv0541 05061311452D          

 30 32  0  0  0  0            999 V2000
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 23 20  2  0  0  0  0
 24 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  2  0  0  0  0
 26 17  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 25  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040317

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-9-19-18(11-12-21(27)25(19)29)24-14-22(28)20-10-8-17(26)13-23(20)30-24/h5,7-8,10-13,24,26-27,29H,4,6,9,14H2,1-3H3/b16-7-

> <INCHI_KEY>
RCYMAXCAVMNZBM-APSNUPSMSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.30553279769549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
5.5733893246666675

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.091097299667677

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.775265495173577

> <JCHEM_PKA_STRONGEST_BASIC>
-4.940006615293782

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
119.33519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040317
     RDKit          3D
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone
 58 60  0  0  0  0  0  0  0  0999 V2000
   -6.2185    1.2056   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    0.4488    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    0.2694    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301   -0.0456    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.1086   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.8372    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    1.0078   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    1.7968   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.5047   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -0.2724    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -1.5897    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -1.8237    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112   -0.7868    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -1.4640    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.3871    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -0.6727    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    0.9063    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    1.8571    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    3.0894   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    3.3664   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    4.6212   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    2.3720   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.1238   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    0.1037   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -3.1158   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -4.1530   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -3.9381    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -5.0111    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -2.6717    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -2.4019    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    0.5377   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    1.7462   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    2.0110   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835    0.1988    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8780   -0.7289    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882    1.1067    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -0.5997    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.6760   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.8747   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.2518    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    1.8591    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    2.0628   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    1.0784   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    2.6433   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.7052   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.2857    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   -0.4583    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -0.2751    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.7871   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -2.3176    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    1.6361    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    3.8585   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    4.9540   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    2.5956   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -3.3568   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -5.1550   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -4.8696    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -3.0690    1.0288 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
 24 13  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
 14 49  1  0
 14 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 26 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       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    6                                                       
CONECT    5    4   15                                                       
CONECT    6    4   16                                                       
CONECT    7    9   16                                                       
CONECT    8   10   17                                                       
CONECT    9    7   19                                                       
CONECT   10    8   20                                                       
CONECT   11   12   18                                                       
CONECT   12   11   21                                                       
CONECT   13   17   23                                                       
CONECT   14   22   24                                                       
CONECT   15    1    2    5                                                  
CONECT   16    3    6    7                                                  
CONECT   17    8   13   26                                                  
CONECT   18   11   19   24                                                  
CONECT   19    9   18   25                                                  
CONECT   20   10   22   23                                                  
CONECT   21   12   25   27                                                  
CONECT   22   14   20   28                                                  
CONECT   23   13   20   30                                                  
CONECT   24   14   18   30                                                  
CONECT   25   19   21   29                                                  
CONECT   26   17                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   25                                                            
CONECT   30   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0040317
HETATM    1  C1  UNL     1      -6.218   1.206  -0.583  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.940   0.449   0.663  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.003   0.269   1.667  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.730  -0.046   0.833  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.637   0.109  -0.141  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.499   0.837   0.602  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.385   1.008  -0.322  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.643   1.797  -1.591  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.186   0.505  -0.087  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.194  -0.272   1.092  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.700  -1.590   0.701  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.997  -1.824   0.350  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.011  -0.787   0.389  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.394  -1.464   0.334  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.383  -0.387   0.675  1.00  0.00           C  
HETATM   16  O1  UNL     1       6.317  -0.673   1.457  1.00  0.00           O  
HETATM   17  C16 UNL     1       5.190   0.906   0.079  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.170   1.857   0.218  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.944   3.089  -0.371  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.782   3.366  -1.074  1.00  0.00           C  
HETATM   21  O2  UNL     1       4.643   4.621  -1.627  1.00  0.00           O  
HETATM   22  C20 UNL     1       3.834   2.372  -1.179  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.006   1.124  -0.612  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.049   0.104  -0.712  1.00  0.00           O  
HETATM   25  C22 UNL     1       2.396  -3.116  -0.044  1.00  0.00           C  
HETATM   26  C23 UNL     1       1.502  -4.153  -0.082  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.183  -3.938   0.270  1.00  0.00           C  
HETATM   28  O4  UNL     1      -0.714  -5.011   0.225  1.00  0.00           O  
HETATM   29  C25 UNL     1      -0.188  -2.672   0.651  1.00  0.00           C  
HETATM   30  O5  UNL     1      -1.490  -2.402   1.013  1.00  0.00           O  
HETATM   31  H1  UNL     1      -6.238   0.538  -1.476  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.182   1.746  -0.474  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.450   2.011  -0.677  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.984   0.199   1.136  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.878  -0.729   2.166  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.988   1.107   2.398  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.515  -0.600   1.738  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.932   0.676  -1.044  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.234  -0.875  -0.420  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.344   0.252   1.507  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.896   1.859   0.883  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.710   2.063  -2.084  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.187   1.078  -2.270  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.313   2.643  -1.429  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.546   0.705  -0.860  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.943   0.286   1.733  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.637  -0.458   1.800  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.965  -0.275   1.369  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.567  -1.787  -0.711  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.483  -2.318   0.996  1.00  0.00           H  
HETATM   51  H21 UNL     1       7.068   1.636   0.763  1.00  0.00           H  
HETATM   52  H22 UNL     1       6.710   3.858  -0.273  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.867   4.954  -2.153  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.941   2.596  -1.725  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.408  -3.357  -0.335  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.826  -5.155  -0.392  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.664  -4.870   0.475  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.233  -3.069   1.029  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   24   48
CONECT   14   15   49   50
CONECT   15   16   16   17
CONECT   17   18   18   23
CONECT   18   19   51
CONECT   19   20   20   52
CONECT   20   21   22
CONECT   21   53
CONECT   22   23   23   54
CONECT   23   24
CONECT   25   26   26   55
CONECT   26   27   56
CONECT   27   28   29   29
CONECT   28   57
CONECT   29   30
CONECT   30   58
END

HMDB0040317
     RDKit          3D
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone
 58 60  0  0  0  0  0  0  0  0999 V2000
   -6.2185    1.2056   -0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    0.4488    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0033    0.2694    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7301   -0.0456    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.1086   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    0.8372    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    1.0078   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    1.7968   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    0.5047   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -0.2724    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -1.5897    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -1.8237    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112   -0.7868    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3941   -1.4640    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.3871    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -0.6727    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    0.9063    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703    1.8571    0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    3.0894   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    3.3664   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    4.6212   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343    2.3720   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.1238   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    0.1037   -0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -3.1158   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -4.1530   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -3.9381    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -5.0111    0.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -2.6717    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -2.4019    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    0.5377   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    1.7462   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    2.0110   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9835    0.1988    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8780   -0.7289    2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882    1.1067    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5148   -0.5997    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.6760   -1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -0.8747   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    0.2518    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    1.8591    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    2.0628   -2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    1.0784   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    2.6433   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457    0.7052   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.2857    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   -0.4583    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -0.2751    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666   -1.7871   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -2.3176    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    1.6361    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    3.8585   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    4.9540   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    2.5956   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -3.3568   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -5.1550   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -4.8696    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -3.0690    1.0288 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
 24 13  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
 14 49  1  0
 14 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₅

Average Molecular Weight

408.4868

Monoisotopic Molecular Weight

408.193674006

IUPAC Name

2-{2-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

2-{2-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

113866-90-3

SMILES

CC(C)=CCC\C(C)=C/CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2

InChI Identifier

InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-9-19-18(11-12-21(27)25(19)29)24-14-22(28)20-10-8-17(26)13-23(20)30-24/h5,7-8,10-13,24,26-27,29H,4,6,9,14H2,1-3H3/b16-7-

InChI Key

RCYMAXCAVMNZBM-APSNUPSMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

2'-prenylated flavanones

Alternative Parents

Substituents

2'-prenylated flavanone
3'-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Aromatic monoterpenoid
Chromane
Benzopyran
Bicyclic monoterpenoid
1-benzopyran
Monoterpenoid
Catechol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040317)

Cellular substructure

Membrane (HMDB: HMDB0040317)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040317)

Source

Exogenous

Food

Food (HMDB: HMDB0040317)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040317)

Not Available

Nutrient (HMDB: HMDB0040317)

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	0.0031 g/L	ALOGPS
logP	4.84	ALOGPS
logP	5.57	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.34 m³·mol⁻¹	ChemAxon
Polarizability	45.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.401	30932474
DeepCCS	[M-H]-	200.043	30932474
DeepCCS	[M-2H]-	233.831	30932474
DeepCCS	[M+Na]+	209.457	30932474
AllCCS	[M+H]+	205.5	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	208.0	32859911
AllCCS	[M+Na]+	208.7	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone	CC(C)=CCC\C(C)=C/CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2	5014.3	Standard polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone	CC(C)=CCC\C(C)=C/CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2	3577.6	Standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone	CC(C)=CCC\C(C)=C/CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2	3728.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,1TMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O)C=C3O2)C=CC(O[Si](C)(C)C)=C1O	3627.1	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,1TMS,isomer #2	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O)C=C3O2)C=CC(O)=C1O[Si](C)(C)C	3564.9	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,1TMS,isomer #3	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O2)C=CC(O)=C1O	3607.4	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,2TMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O2)C=CC(O[Si](C)(C)C)=C1O	3570.7	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,2TMS,isomer #2	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O)C=C3O2)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3520.5	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,2TMS,isomer #3	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O2)C=CC(O)=C1O[Si](C)(C)C	3509.9	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,3TMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C)C=C3O2)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3511.8	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O)C=C3O2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	3883.1	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O)C=C3O2)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	3807.5	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,1TBDMS,isomer #3	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=CC(O)=C1O	3856.8	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	4012.2	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,2TBDMS,isomer #2	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O)C=C3O2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3969.8	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,2TBDMS,isomer #3	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	3946.5	Semi standard non polar	33892256
(E)-2'-Geranyl-3',4',7-trihydroxyflavanone,3TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(C2CC(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4096.2	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 - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05p6-6329000000-33035925c5218f760736	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone GC-MS (3 TMS) - 70eV, Positive	splash10-0bt9-4100059000-713adc6f05601da569d6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 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 - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 10V, Positive-QTOF	splash10-0a4i-1545900000-7f009a34becfe11212b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 20V, Positive-QTOF	splash10-05g0-4944100000-9e8c28e8276d53b45957	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 40V, Positive-QTOF	splash10-06dr-8934000000-4cc80ca309fff3cdf964	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 10V, Negative-QTOF	splash10-0a4i-0000900000-cced3beac0d436ff4635	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 20V, Negative-QTOF	splash10-0a4i-0315900000-d23ff9a6f6a746d2a01a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 40V, Negative-QTOF	splash10-00ku-2946000000-81c602d35442ba5aa33d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 10V, Negative-QTOF	splash10-0a4i-0000900000-87c4cbcf84f61a9dd133	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 20V, Negative-QTOF	splash10-0a4r-0700900000-1e647f712b8702a46fe7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 40V, Negative-QTOF	splash10-00di-0191000000-3d439cd60ccca00c868c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 10V, Positive-QTOF	splash10-0a4i-0000900000-dc5770577eafb47c9403	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 20V, Positive-QTOF	splash10-052s-0900400000-e09ac0ff89c5f7e6c1b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2'-Geranyl-3',4',7-trihydroxyflavanone 40V, Positive-QTOF	splash10-000i-0920000000-375b3d5b1212e74644a1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020040

KNApSAcK ID

Not Available

Chemspider ID

35014927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752791

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 (E)-2'-Geranyl-3',4',7-trihydroxyflavanone (HMDB0040317)

MOL for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

3D MOL for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

3D SDF for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

3D-SDF for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

PDB for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

3D PDB for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

SMILES for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

INCHI for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

Structure for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

3D Structure for HMDB0040317 ((E)-2'-Geranyl-3',4',7-trihydroxyflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra