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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:28:12 UTC

Update Date

2021-09-26 22:57:11 UTC

HMDB ID

HMDB0247465

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Prenylnaringenin

Description

(S)-4',5,7-Trihydroxy-8-prenylflavanone belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. Thus, (S)-4',5,7-trihydroxy-8-prenylflavanone is considered to be a flavonoid (S)-4',5,7-Trihydroxy-8-prenylflavanone is found, on average, in the highest concentration within beer. This could make (S)-4',5,7-trihydroxy-8-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-8-prenylflavanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-prenylnaringenin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Prenylnaringenin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247465
     RDKit          3D
8-Prenylnaringenin
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.5977    1.2099    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    1.3051    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    2.0042   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    0.7825    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.7975   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.5670   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -1.3746   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.9244   -1.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.6499   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -3.1021   -1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -4.3529   -2.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.3171   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.0245   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -0.2396   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.7798    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    0.2811    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.2552    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.2698    2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    2.3268    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    3.3583    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    2.3620    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.3289   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -1.6723   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.7553   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -3.9642   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726    1.3601    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    1.9582    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    0.1834    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2793    2.6965   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    2.6562   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    1.2753   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.2984    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.3367   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    1.3848   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -1.4491   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -3.2808   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -4.8816   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -1.4655    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.5347    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    1.2748    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438    4.1813    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1934   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.4255   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -2.1021   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -1.0682   -1.6019 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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 13  6  1  0
 22 16  1  0
 24 12  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
 11 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
M  END

  Mrv1652310051707342D          

 25 27  0  0  0  0            999 V2000
    2.1434   -2.8875    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
    1.4289   -1.6500    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   -0.0000    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289   -2.4750    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
    6.4302   -1.2375    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
    1.4289    0.0000    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   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
    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
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  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  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 13  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 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247465

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
LPEPZZAVFJPLNZ-UHFFFAOYSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3784170411018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.563675049666666

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.173601984916239

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690620053050337

> <JCHEM_PKA_STRONGEST_BASIC>
-4.960717116113241

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
95.53259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sophoraflavanone B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247465
     RDKit          3D
8-Prenylnaringenin
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.5977    1.2099    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    1.3051    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    2.0042   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    0.7825    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.7975   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.5670   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -1.3746   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.9244   -1.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.6499   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -3.1021   -1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -4.3529   -2.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.3171   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.0245   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -0.2396   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.7798    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    0.2811    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.2552    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.2698    2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    2.3268    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    3.3583    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    2.3620    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.3289   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -1.6723   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.7553   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -3.9642   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726    1.3601    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    1.9582    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    0.1834    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2793    2.6965   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    2.6562   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    1.2753   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.2984    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.3367   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    1.3848   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -1.4491   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -3.2808   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -4.8816   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -1.4655    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.5347    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    1.2748    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438    4.1813    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1934   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.4255   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -2.1021   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -1.0682   -1.6019 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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 13  6  1  0
 22 16  1  0
 24 12  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
 11 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 05-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-17         0                                  
HETATM    1  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -0.000   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      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   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   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -0.770   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    8   11                                                       
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8    3   14                                                       
CONECT    9   15   16                                                       
CONECT   10   17   18                                                       
CONECT   11    1    2    3                                                  
CONECT   12    4    5   18                                                  
CONECT   13    6    7   21                                                  
CONECT   14    8   15   20                                                  
CONECT   15    9   14   22                                                  
CONECT   16    9   19   23                                                  
CONECT   17   10   19   24                                                  
CONECT   18   10   12   25                                                  
CONECT   19   16   17   20                                                  
CONECT   20   14   19   25                                                  
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0247465
HETATM    1  C1  UNL     1      -4.598   1.210   2.019  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.836   1.305   0.715  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.487   2.004  -0.439  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.635   0.782   0.651  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.777   0.797  -0.550  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.368  -0.567  -0.973  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.271  -1.375  -1.624  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.546  -0.924  -1.885  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.962  -2.650  -2.043  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.665  -3.102  -1.775  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.357  -4.353  -2.186  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.253  -2.317  -1.128  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.078  -1.024  -0.710  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.859  -0.240  -0.058  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.076  -0.780   0.445  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.017   0.281   0.785  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.714   0.255   1.968  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.611   1.270   2.293  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.812   2.327   1.416  1.00  0.00           C  
HETATM   20  O4  UNL     1       5.698   3.358   1.702  1.00  0.00           O  
HETATM   21  C17 UNL     1       4.115   2.362   0.221  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.220   1.329  -0.078  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.648  -1.672  -0.666  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.610  -2.755  -0.822  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.843  -3.964  -0.705  1.00  0.00           O  
HETATM   26  H1  UNL     1      -5.673   1.360   1.814  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.234   1.958   2.746  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.397   0.183   2.431  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.279   2.696  -0.067  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.778   2.656  -0.986  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.944   1.275  -1.116  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.218   0.298   1.529  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.300   1.337  -1.381  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.841   1.385  -0.392  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.248  -1.449  -2.348  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.681  -3.281  -2.556  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.464  -4.882  -2.129  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.862  -1.465   1.281  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.613  -0.535   2.705  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.171   1.275   3.213  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.344   4.181   2.204  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.269   3.193  -0.476  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.708   1.426  -1.036  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.612  -2.102  -0.405  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.652  -1.068  -1.602  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   13
CONECT    7    8    9
CONECT    8   35
CONECT    9   10   10   36
CONECT   10   11   12
CONECT   11   37
CONECT   12   13   13   24
CONECT   13   14
CONECT   14   15
CONECT   15   16   23   38
CONECT   16   17   17   22
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   21
CONECT   20   41
CONECT   21   22   22   42
CONECT   22   43
CONECT   23   24   44   45
CONECT   24   25   25
END

HMDB0247465
     RDKit          3D
8-Prenylnaringenin
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.5977    1.2099    2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357    1.3051    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868    2.0042   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    0.7825    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    0.7975   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.5670   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -1.3746   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -0.9244   -1.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -2.6499   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -3.1021   -1.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -4.3529   -2.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -2.3171   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.0245   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -0.2396   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.7798    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168    0.2811    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.2552    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.2698    2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    2.3268    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    3.3583    1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150    2.3620    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    1.3289   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -1.6723   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.7553   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -3.9642   -0.7047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726    1.3601    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    1.9582    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    0.1834    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2793    2.6965   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    2.6562   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    1.2753   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.2984    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.3367   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    1.3848   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -1.4491   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -3.2808   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -4.8816   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620   -1.4655    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.5347    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    1.2748    3.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438    4.1813    2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1934   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.4255   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -2.1021   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -1.0682   -1.6019 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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 13  6  1  0
 22 16  1  0
 24 12  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
 11 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Molecular Weight

340.375

Monoisotopic Molecular Weight

340.131073744

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

sophoraflavanone B

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

LPEPZZAVFJPLNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140279 )

Ontology

Not Available

Exogenous (FooDB: )

Food

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.23	ALOGPS
logP	4.56	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.69	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	36.38 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
DeepCCS	[M+H]+	182.314	30932474
DeepCCS	[M-H]-	179.956	30932474
DeepCCS	[M-2H]-	214.225	30932474
DeepCCS	[M+Na]+	190.107	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	186.6	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	182.5	32859911
AllCCS	[M+HCOO]-	182.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Prenylnaringenin	CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	4198.5	Standard polar	33892256
8-Prenylnaringenin	CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	3219.7	Standard non polar	33892256
8-Prenylnaringenin	CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1	3182.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-7589000000-886e0b6df480ecaba958	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Prenylnaringenin 6V, Positive-QTOF	splash10-0a4i-0792000000-e847d785b5bbaeefb5fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Prenylnaringenin 6V, Positive-QTOF	splash10-000f-0749000000-238b22ddaae40c2b90c8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Prenylnaringenin 6V, Negative-QTOF	splash10-00kr-0459000000-50af036910e2f5991a5f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Prenylnaringenin 6V, Positive-QTOF	splash10-0f6x-0977000000-225c70ec3ff9e4d86f03	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Prenylnaringenin 6V, Positive-QTOF	splash10-0a4i-0792000000-5fd1092693941e69d700	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 8-Prenylnaringenin 6V, Positive-QTOF	splash10-000f-0749000000-60228c4ef998cf8b16a3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 10V, Positive-QTOF	splash10-0006-0249000000-fbed0c40cf3c13b84733	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 20V, Positive-QTOF	splash10-0603-2593000000-f1a2c0c2007bf89e2ab5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 40V, Positive-QTOF	splash10-01b9-4911000000-726f9f81100de40c4037	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 10V, Negative-QTOF	splash10-000i-0109000000-6d859e5b3387eac061c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 20V, Negative-QTOF	splash10-000i-1559000000-b662b86e3b7e05a8b1fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 40V, Negative-QTOF	splash10-05bf-2910000000-1d038b393b58014f3a01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 10V, Positive-QTOF	splash10-0006-0009000000-dd4479d6058cdf87ccc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 20V, Positive-QTOF	splash10-00dm-0496000000-0ebe0894f631911b69ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 40V, Positive-QTOF	splash10-00di-0390000000-fb6bd8a0b629f26303fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 10V, Negative-QTOF	splash10-000i-0009000000-b61a6a678d9c858cdfb2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 20V, Negative-QTOF	splash10-00kr-0179000000-807cf21cbecaa7e175a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Prenylnaringenin 40V, Negative-QTOF	splash10-014i-0900000000-adecca100d2cd8208a8b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB012291

KNApSAcK ID

Not Available

Chemspider ID

444597

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

509245

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 8-Prenylnaringenin (HMDB0247465)

MOL for HMDB0247465 (8-Prenylnaringenin)

3D MOL for HMDB0247465 (8-Prenylnaringenin)

3D SDF for HMDB0247465 (8-Prenylnaringenin)

3D-SDF for HMDB0247465 (8-Prenylnaringenin)

PDB for HMDB0247465 (8-Prenylnaringenin)

3D PDB for HMDB0247465 (8-Prenylnaringenin)

SMILES for HMDB0247465 (8-Prenylnaringenin)

INCHI for HMDB0247465 (8-Prenylnaringenin)

Structure for HMDB0247465 (8-Prenylnaringenin)

3D Structure for HMDB0247465 (8-Prenylnaringenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra