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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:29:15 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037247

Secondary Accession Numbers

HMDB37247

Metabolite Identification

Common Name

(S)-4',5,7-Trihydroxy-6-prenylflavanone

Description

(S)-4',5,7-Trihydroxy-6-prenylflavanone belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position (S)-4',5,7-Trihydroxy-6-prenylflavanone is found, on average, in the highest concentration within beer (S)-4',5,7-Trihydroxy-6-prenylflavanone has also been detected, but not quantified in, several different foods, such as wild rice (Zizania), amaranths (Amaranthus), annual wild rice (Zizania aquatica), quinoas (Chenopodium quinoa), and spelts (Triticum spelta). This could make (S)-4',5,7-trihydroxy-6-prenylflavanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-4',5,7-Trihydroxy-6-prenylflavanone.

Structure

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

6-Prenylnaringenin
  Mrv1572001071617292D          

 25 27  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.8579   -2.4750    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    4.2868    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0037247
     RDKit          3D
(S)-4',5,7-Trihydroxy-6-prenylflavanone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.1260   -0.9578    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.1875   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -0.1645   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.4550   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.5392    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.1778    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -1.1333    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -2.2067    0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -1.4025    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.3957    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.9066    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    1.1794    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.5242    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    1.9567    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    3.1402    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.6775    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.2619    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444   -0.1189   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -0.0806    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.4336    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -0.8196   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028   -1.1652   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -0.8513   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -0.5047   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.6467    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -2.0448    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -0.4917    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368   -0.8711    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -1.2206   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    0.3610   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778    0.4068   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    1.0115   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    1.5462    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   -0.1490    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -2.2436    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -2.4247    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    2.9304    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    2.3693    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.8750   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    0.1832    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    0.2312    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -0.3955    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7084   -1.1233   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -1.1654   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059   -0.5347   -1.9455 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 12  6  1  0
 24 18  1  0
 25 10  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
  8 35  1  0
  9 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

6-Prenylnaringenin
  Mrv1572001071617292D          

 25 27  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.8579   -2.4750    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    4.2868    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037247

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
YHWNASRGLKJRJJ-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.067411487128794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.563675049666666

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.09980563440245

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.674426138353391

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950586506821382

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
95.53259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037247
     RDKit          3D
(S)-4',5,7-Trihydroxy-6-prenylflavanone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.1260   -0.9578    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.1875   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -0.1645   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.4550   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.5392    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.1778    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -1.1333    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -2.2067    0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -1.4025    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.3957    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.9066    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    1.1794    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.5242    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    1.9567    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    3.1402    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.6775    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.2619    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444   -0.1189   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -0.0806    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.4336    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -0.8196   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028   -1.1652   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -0.8513   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -0.5047   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.6467    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -2.0448    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -0.4917    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368   -0.8711    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -1.2206   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    0.3610   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778    0.4068   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    1.0115   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    1.5462    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   -0.1490    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -2.2436    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -2.4247    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    2.9304    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    2.3693    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.8750   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    0.1832    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    0.2312    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -0.3955    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7084   -1.1233   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -1.1654   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059   -0.5347   -1.9455 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 12  6  1  0
 24 18  1  0
 25 10  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
  8 35  1  0
  9 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6-Prenylnaringenin                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2   12   21                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11    1   13                                                  
CONECT   13   12                                                            
CONECT   14    7   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21    1   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0037247
HETATM    1  C1  UNL     1      -6.126  -0.958   0.617  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.455  -0.188  -0.439  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.123  -0.165  -1.795  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.340   0.455  -0.254  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.551   0.539   0.991  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.121   0.178   0.806  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.721  -1.133   0.720  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.563  -2.207   0.804  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.362  -1.402   0.534  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.586  -0.396   0.436  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.167   0.907   0.525  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.181   1.179   0.709  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.500   2.524   0.784  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.166   1.957   0.421  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.809   3.140   0.509  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.617   1.677   0.212  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.968   0.262   0.605  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.244  -0.119  -0.010  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.388  -0.081   0.772  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.595  -0.434   0.210  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.669  -0.820  -1.107  1.00  0.00           C  
HETATM   22  O4  UNL     1       7.903  -1.165  -1.628  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.513  -0.851  -1.872  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.298  -0.505  -1.337  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.928  -0.647   0.253  1.00  0.00           O  
HETATM   26  H1  UNL     1      -5.838  -2.045   0.584  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.948  -0.492   1.599  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.237  -0.871   0.426  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.324  -1.221  -2.064  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.480   0.361  -2.533  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.078   0.407  -1.624  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.919   1.011  -1.131  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.696   1.546   1.425  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.024  -0.149   1.749  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.536  -2.244   0.938  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.024  -2.425   0.463  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.397   2.930   0.907  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.169   2.369   0.908  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.916   1.875  -0.827  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.059   0.183   1.707  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.311   0.231   1.825  1.00  0.00           H  
HETATM   42  H17 UNL     1       7.480  -0.396   0.843  1.00  0.00           H  
HETATM   43  H18 UNL     1       8.708  -1.123  -1.027  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.641  -1.165  -2.908  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.406  -0.535  -1.946  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   12
CONECT    7    8    9
CONECT    8   35
CONECT    9   10   10   36
CONECT   10   11   25
CONECT   11   12   12   14
CONECT   12   13
CONECT   13   37
CONECT   14   15   15   16
CONECT   16   17   38   39
CONECT   17   18   25   40
CONECT   18   19   19   24
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   22   23
CONECT   22   43
CONECT   23   24   24   44
CONECT   24   45
END

HMDB0037247
     RDKit          3D
(S)-4',5,7-Trihydroxy-6-prenylflavanone
 45 47  0  0  0  0  0  0  0  0999 V2000
   -6.1260   -0.9578    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.1875   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -0.1645   -1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.4550   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    0.5392    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    0.1778    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -1.1333    0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5631   -2.2067    0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -1.4025    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858   -0.3957    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    0.9066    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    1.1794    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    2.5242    0.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    1.9567    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    3.1402    0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.6775    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.2619    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444   -0.1189   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -0.0806    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -0.4336    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693   -0.8196   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028   -1.1652   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129   -0.8513   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2985   -0.5047   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.6467    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -2.0448    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -0.4917    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2368   -0.8711    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239   -1.2206   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    0.3610   -2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0778    0.4068   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    1.0115   -1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    1.5462    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   -0.1490    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -2.2436    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -2.4247    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    2.9304    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    2.3693    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.8750   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    0.1832    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    0.2312    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -0.3955    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7084   -1.1233   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -1.1654   -2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059   -0.5347   -1.9455 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 12  6  1  0
 24 18  1  0
 25 10  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
  8 35  1  0
  9 36  1  0
 13 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,4'-Trihydroxy-6-prenylflavanone	HMDB
6-Prenylnaringenin	HMDB

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.375

Monoisotopic Molecular Weight

340.131073744

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

68236-13-5

SMILES

CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

YHWNASRGLKJRJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavanones

Alternative Parents

Substituents

6-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037247)
Cell membrane (HMDB: HMDB0037247)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037247)

Source

Exogenous

Exogenous (HMDB: HMDB0037247)

Food

Food (HMDB: HMDB0037247)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Endogenous

Plant

Plant (HMDB: HMDB0037247)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037247)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 209.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.55 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	0.015 g/L	ALOGPS
logP	3.17	ALOGPS
logP	4.56	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	-5	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	37.07 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]+	183.396	31661259
DarkChem	[M-H]-	178.821	31661259
DeepCCS	[M+H]+	185.538	30932474
DeepCCS	[M-H]-	183.18	30932474
DeepCCS	[M-2H]-	217.365	30932474
DeepCCS	[M+Na]+	192.976	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-4',5,7-Trihydroxy-6-prenylflavanone	CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C=C1	4248.0	Standard polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone	CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C=C1	3146.2	Standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone	CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C=C1	3193.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-4',5,7-Trihydroxy-6-prenylflavanone,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1O	3178.0	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1O[Si](C)(C)C	3177.0	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)CC(=O)C2=C1O	3201.3	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1O[Si](C)(C)C	3155.8	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)CC(=O)C2=C1O	3154.0	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)CC(=O)C2=C1O[Si](C)(C)C	3164.9	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C)C=C3)CC(=O)C2=C1O[Si](C)(C)C	3164.7	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1O	3394.1	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3407.4	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)CC(=O)C2=C1O	3433.9	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O)C=C3)CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3592.3	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)CC(=O)C2=C1O	3639.0	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3638.0	Semi standard non polar	33892256
(S)-4',5,7-Trihydroxy-6-prenylflavanone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)CC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3794.1	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-6-prenylflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-6479000000-7143fd1ee1bd6f9ca765	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone GC-MS (3 TMS) - 70eV, Positive	splash10-0006-2400390000-e18b12bc837f90493ce9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4',5,7-Trihydroxy-6-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-6-prenylflavanone ESI-TOF 30V, Negative-QTOF	splash10-014i-0940000000-459e8582c8b8f7edd4a9	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone ESI-TOF , Negative-QTOF	splash10-000i-0009000000-164e1d0d81349264196b	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone ESI-TOF 40V, Negative-QTOF	splash10-014i-0900000000-a7f2d42e86f57a481e66	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone ESI-TOF 10V, Negative-QTOF	splash10-014i-0900000000-a7f2d42e86f57a481e66	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone ESI-TOF 20V, Negative-QTOF	splash10-014i-0900000000-a7f2d42e86f57a481e66	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone ESI-TOF 30V, Negative-QTOF	splash10-014i-0940000000-459e8582c8b8f7edd4a9	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone ESI-TOF , Negative-QTOF	splash10-000i-0009000000-164e1d0d81349264196b	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone ESI-TOF 40V, Negative-QTOF	splash10-014i-0900000000-a7f2d42e86f57a481e66	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone ESI-TOF 10V, Negative-QTOF	splash10-000i-0009000000-d427874324ff6ac1c315	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone ESI-TOF 20V, Negative-QTOF	splash10-000i-0029000000-ed90adba71a1bcafaf85	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone , positive-QTOF	splash10-014i-0900000000-ecdbdf82de7403141b5d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 10V, Positive-QTOF	splash10-000i-0009000000-d427874324ff6ac1c315	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 40V, Positive-QTOF	splash10-014i-0900000000-a7f2d42e86f57a481e66	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 20V, Positive-QTOF	splash10-000i-0029000000-ed90adba71a1bcafaf85	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 30V, Positive-QTOF	splash10-014i-0940000000-459e8582c8b8f7edd4a9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 10V, Positive-QTOF	splash10-0006-0249000000-f35282abc190a737aeee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 20V, Positive-QTOF	splash10-0600-3694000000-a18b08342b4ff2dfa539	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 40V, Positive-QTOF	splash10-01b9-3910000000-2e418a09263b237d0baf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 10V, Negative-QTOF	splash10-000i-0109000000-f10cfcdb427b712c6047	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 20V, Negative-QTOF	splash10-000i-1659000000-b1af31efddfeec198d50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 40V, Negative-QTOF	splash10-05xu-2910000000-5a86f4180b10108c31cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 10V, Negative-QTOF	splash10-000i-0009000000-b61a6a678d9c858cdfb2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 20V, Negative-QTOF	splash10-00kr-0179000000-807cf21cbecaa7e175a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 40V, Negative-QTOF	splash10-014i-0900000000-adecca100d2cd8208a8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4',5,7-Trihydroxy-6-prenylflavanone 10V, Positive-QTOF	splash10-0006-0009000000-dd4479d6058cdf87ccc7	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3519901

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859521

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-6-prenylflavanone (HMDB0037247)

MOL for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

3D MOL for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

3D SDF for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

3D-SDF for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

PDB for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

3D PDB for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

SMILES for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

INCHI for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

Structure for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

3D Structure for HMDB0037247 ((S)-4',5,7-Trihydroxy-6-prenylflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra