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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:08 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029866

Secondary Accession Numbers

HMDB29866

Metabolite Identification

Common Name

(S)-4',5,7-Trihydroxy-3'-prenylflavanone

Description

(S)-4',5,7-Trihydroxy-3'-prenylflavanone, also known as (2S)-abyssinone II or 3'-prenylnaringenin, belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position. Thus, (S)-4',5,7-trihydroxy-3'-prenylflavanone is considered to be a flavonoid. Based on a literature review very few articles have been published on (S)-4',5,7-Trihydroxy-3'-prenylflavanone.

Structure

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

  Mrv0541 05061304532D          

 25 27  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158    0.0000    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
    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
    8.5737    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
    5.0013   -0.4125    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
    6.4302   -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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    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
    2.1434    2.0625    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  2  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

HMDB0029866
     RDKit          3D
(S)-4',5,7-Trihydroxy-3'-prenylflavanone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.8371    1.5118    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.4568    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -0.6427    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    0.5306    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.4905    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -0.9869    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5411    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -0.9640   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.4924   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    0.9426   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    1.1838   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.5647   -2.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    0.9355   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    1.5241   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    2.3822   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.2237    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.3698    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    0.0960    2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.1939    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.0614    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -0.5279    0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -1.8378   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -2.2753   -1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.8572   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -2.3071   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    2.4452    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013    1.6537    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    1.2071   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586   -0.2933    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -1.5339    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.9219    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    1.3604    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -1.3662    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.0279    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.1467    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.1395   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.0897   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    1.5907   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525    2.6875   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    1.6735    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -0.6643    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -0.8760    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.1857   -2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -2.9652   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -2.9561   -1.3260 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  6  1  0
 21  9  1  0
 20 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END

  Mrv0541 05061304532D          

 25 27  0  0  0  0            999 V2000
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.7158    0.0000    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
    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
    8.5737    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
    5.0013   -0.4125    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
    6.4302   -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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    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
    2.1434    2.0625    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  2  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029866

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3

> <INCHI_KEY>
CGKWSLSAYABZTL-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.3698

> <EXACT_MASS>
340.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.689085482118784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
4.563675049666666

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.270324700659634

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.902724125519851

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8613196618276406

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
95.53259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licoflavanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029866
     RDKit          3D
(S)-4',5,7-Trihydroxy-3'-prenylflavanone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.8371    1.5118    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.4568    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -0.6427    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    0.5306    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.4905    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -0.9869    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5411    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -0.9640   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.4924   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    0.9426   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    1.1838   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.5647   -2.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    0.9355   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    1.5241   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    2.3822   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.2237    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.3698    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    0.0960    2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.1939    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.0614    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -0.5279    0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -1.8378   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -2.2753   -1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.8572   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -2.3071   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    2.4452    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013    1.6537    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    1.2071   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586   -0.2933    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -1.5339    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.9219    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    1.3604    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -1.3662    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.0279    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.1467    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.1395   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.0897   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    1.5907   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525    2.6875   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    1.6735    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -0.6643    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -0.8760    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.1857   -2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -2.9652   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -2.9561   -1.3260 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  6  1  0
 21  9  1  0
 20 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  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      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   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  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    4   11                                                       
CONECT    4    3   12                                                       
CONECT    5    6   13                                                       
CONECT    6    5   15                                                       
CONECT    7   12   13                                                       
CONECT    8   14   16                                                       
CONECT    9   14   19                                                       
CONECT   10   17   18                                                       
CONECT   11    1    2    3                                                  
CONECT   12    4    7   15                                                  
CONECT   13    5    7   18                                                  
CONECT   14    8    9   21                                                  
CONECT   15    6   12   22                                                  
CONECT   16    8   20   23                                                  
CONECT   17   10   20   24                                                  
CONECT   18   10   13   25                                                  
CONECT   19    9   20   25                                                  
CONECT   20   16   17   19                                                  
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0029866
HETATM    1  C1  UNL     1      -5.837   1.512   0.416  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.940   0.457   0.988  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.534  -0.643   1.763  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.639   0.531   0.815  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.730  -0.490   1.361  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.879  -0.987   0.215  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.559  -0.541   0.114  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.248  -0.964  -0.911  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.647  -0.492  -1.020  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.715   0.943  -1.519  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.174   1.184  -1.789  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.609   1.565  -2.877  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.084   0.936  -0.663  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.322   1.524  -0.588  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.801   2.382  -1.540  1.00  0.00           O  
HETATM   16  C14 UNL     1       6.122   1.224   0.525  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.674   0.370   1.501  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.497   0.096   2.590  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.424  -0.194   1.378  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.578   0.061   0.298  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.327  -0.528   0.212  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.269  -1.838  -1.839  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.570  -2.275  -1.736  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.408  -1.857  -0.702  1.00  0.00           C  
HETATM   25  O5  UNL     1      -3.714  -2.307  -0.613  1.00  0.00           O  
HETATM   26  H1  UNL     1      -5.218   2.445   0.350  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.701   1.654   1.085  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.150   1.207  -0.601  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.559  -0.293   2.105  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.615  -1.534   1.134  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.955  -0.922   2.671  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.213   1.360   0.257  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.209  -1.366   1.806  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.044  -0.028   2.118  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.227   0.147   0.883  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.201  -1.139  -1.728  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.111   1.090  -2.417  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.442   1.591  -0.662  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.353   2.688  -2.349  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.121   1.673   0.625  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.163  -0.664   2.615  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.070  -0.876   2.162  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.344  -2.186  -2.654  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.005  -2.965  -2.454  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.052  -2.956  -1.326  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7    7   24
CONECT    7    8   35
CONECT    8    9   22   22
CONECT    9   10   21   36
CONECT   10   11   37   38
CONECT   11   12   12   13
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   39
CONECT   16   17   17   40
CONECT   17   18   19
CONECT   18   41
CONECT   19   20   20   42
CONECT   20   21
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25
CONECT   25   45
END

HMDB0029866
     RDKit          3D
(S)-4',5,7-Trihydroxy-3'-prenylflavanone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.8371    1.5118    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    0.4568    0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5342   -0.6427    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    0.5306    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -0.4905    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -0.9869    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5411    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478   -0.9640   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.4924   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    0.9426   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    1.1838   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.5647   -2.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    0.9355   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    1.5241   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    2.3822   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    1.2237    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.3698    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4965    0.0960    2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.1939    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    0.0614    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -0.5279    0.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -1.8378   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -2.2753   -1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -1.8572   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137   -2.3071   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    2.4452    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7013    1.6537    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    1.2071   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586   -0.2933    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153   -1.5339    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -0.9219    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126    1.3604    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -1.3662    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.0279    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.1467    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.1395   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.0897   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    1.5907   -0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3525    2.6875   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    1.6735    0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1629   -0.6643    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -0.8760    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -2.1857   -2.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -2.9652   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516   -2.9561   -1.3260 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  8 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  6  1  0
 21  9  1  0
 20 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-Abyssinone II	HMDB
(2S)-3'-(3,3-Dimethylallyl)-4',5,7-trihydroxyflavonone	HMDB
3'-Prenylnaringenin	HMDB
Licoflavanone	HMDB
Yinyanghuo D	HMDB

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.3698

Monoisotopic Molecular Weight

340.13107375

IUPAC Name

5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

licoflavanone

CAS Registry Number

119240-82-3

SMILES

CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3

InChI Key

CGKWSLSAYABZTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

3'-prenylated flavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140288 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029866)
Cell membrane (HMDB: HMDB0029866)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029866)

Source

Endogenous

Endogenous (HMDB: HMDB0029866)

Plant

Plant (HMDB: HMDB0029866)

Exogenous

Food

Food (HMDB: HMDB0029866)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029866)

Process

Not Available

Role

Not Available

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	1.01 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	3.32	ALOGPS
logP	4.56	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	-3.9	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	3	ChemAxon
Refractivity	95.53 m³·mol⁻¹	ChemAxon
Polarizability	36.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.519	31661259
DarkChem	[M-H]-	181.358	31661259
DeepCCS	[M+H]+	178.005	30932474
DeepCCS	[M-H]-	175.647	30932474
DeepCCS	[M-2H]-	209.243	30932474
DeepCCS	[M+Na]+	184.47	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	183.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-4',5,7-Trihydroxy-3'-prenylflavanone	CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C=C(O)C=C2O1	4387.3	Standard polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone	CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C=C(O)C=C2O1	3151.0	Standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone	CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C=C(O)C=C2O1	3253.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,1TMS,isomer #1	CC(C)=CCC1=CC(C2CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	3241.3	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,1TMS,isomer #2	CC(C)=CCC1=CC(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)=CC=C1O	3244.8	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,1TMS,isomer #3	CC(C)=CCC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	3253.5	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,2TMS,isomer #1	CC(C)=CCC1=CC(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O2)=CC=C1O[Si](C)(C)C	3180.0	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,2TMS,isomer #2	CC(C)=CCC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	3199.0	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,2TMS,isomer #3	CC(C)=CCC1=CC(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)=CC=C1O	3199.0	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,3TMS,isomer #1	CC(C)=CCC1=CC(C2CC(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)=CC=C1O[Si](C)(C)C	3203.4	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,1TBDMS,isomer #1	CC(C)=CCC1=CC(C2CC(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3488.8	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,1TBDMS,isomer #2	CC(C)=CCC1=CC(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O	3495.2	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,1TBDMS,isomer #3	CC(C)=CCC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	3505.3	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,2TBDMS,isomer #1	CC(C)=CCC1=CC(C2CC(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3672.7	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,2TBDMS,isomer #2	CC(C)=CCC1=CC(C2CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	3688.7	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,2TBDMS,isomer #3	CC(C)=CCC1=CC(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O	3667.1	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-3'-prenylflavanone,3TBDMS,isomer #1	CC(C)=CCC1=CC(C2CC(=O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3829.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-6559000000-5957d04445e0bba480c4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone GC-MS (3 TMS) - 70eV, Positive	splash10-0006-3510590000-7fdddb92c17a7ca6f56c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone , positive-QTOF	splash10-0udi-0931000000-1fa0f0843f7373b7777c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 6V, Positive-QTOF	splash10-0fr6-0896000000-79da9fa6515c010cbe56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 6V, Negative-QTOF	splash10-000i-0908000000-166282bef51f6da2f48e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 6V, Positive-QTOF	splash10-000i-0908000000-dd834047169bc2a19edc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 6V, Positive-QTOF	splash10-0fr6-0896000000-b2e082363920b930721d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 10V, Positive-QTOF	splash10-0006-0329000000-27920dd9316064ee7d02	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 20V, Positive-QTOF	splash10-0g4u-2945000000-27409a1b7c81a0f1485f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 40V, Positive-QTOF	splash10-0gb9-4900000000-fac9aec591d883855efa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 10V, Negative-QTOF	splash10-000i-0009000000-7d315fd2d50b64417e1f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 20V, Negative-QTOF	splash10-000i-0519000000-9edeb96fcf988a5bdeae	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 40V, Negative-QTOF	splash10-0rl0-4921000000-0311710f68273004496c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 10V, Positive-QTOF	splash10-0006-0009000000-dd4479d6058cdf87ccc7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 20V, Positive-QTOF	splash10-0udm-0904000000-f5ba7f822fc33a8e919a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 40V, Positive-QTOF	splash10-0udi-0900000000-db5ec95629d9662cee70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 10V, Negative-QTOF	splash10-000i-0009000000-b61a6a678d9c858cdfb2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 20V, Negative-QTOF	splash10-0f79-0908000000-968123428c345b9f247e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-3'-prenylflavanone 40V, Negative-QTOF	splash10-000i-0910000000-01ba447d257e1ebf79e3	2021-09-25	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

FDB001095

KNApSAcK ID

C00008451

Chemspider ID

22943308

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14218027

PDB ID

Not Available

ChEBI ID

565777

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811851

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 (S)-4',5,7-Trihydroxy-3'-prenylflavanone (HMDB0029866)

MOL for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

3D MOL for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

3D SDF for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

3D-SDF for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

PDB for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

3D PDB for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

SMILES for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

INCHI for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

Structure for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

3D Structure for HMDB0029866 ((S)-4',5,7-Trihydroxy-3'-prenylflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra