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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 19:47:34 UTC

Update Date

2021-09-26 22:49:00 UTC

HMDB ID

HMDB0242579

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one

Description

Naringenin fructoside belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. Naringenin fructoside has been detected, but not quantified in, several different foods, such as green tea, red tea, cherry tomatoes (Solanum lycopersicum var. cerasiforme), garden tomatoes (Solanum lycopersicum), and grapefruits (Citrus X paradisi). This could make naringenin fructoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Naringenin fructoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4h-chromen-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 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

HMDB0242579
     RDKit          3D
(2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.7082    3.0274    0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    1.8646    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    1.7286   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    0.2939   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.0219   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.2871   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -1.5918    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.5953    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   -0.8996    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.7030    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.0121   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.5827    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.5180    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -1.6477    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -1.5017    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593   -2.6574    0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -0.2515    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    0.9019    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    2.1021    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.7529    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    2.2129    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    2.3200   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.0325   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0744   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -2.6159    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -1.8597    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    1.5112    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.0469   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -2.6464    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -2.6830    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -0.1219    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    3.0020    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 11  5  1  0
 20 13  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
M  END


  Mrv1652304271814002D          

 20 22  0  0  0  0            999 V2000
    5.0012    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  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 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242579

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

> <INCHI_KEY>
FTVWIRXFELQLPI-UHFFFAOYSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.314576908172157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.835108050333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.199181425928916

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.856155974915031

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950228081125502

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
71.28980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asahina

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242579
     RDKit          3D
(2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.7082    3.0274    0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    1.8646    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    1.7286   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    0.2939   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.0219   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.2871   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -1.5918    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.5953    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   -0.8996    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.7030    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.0121   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.5827    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.5180    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -1.6477    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -1.5017    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593   -2.6574    0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -0.2515    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    0.9019    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    2.1021    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.7529    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    2.2129    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    2.3200   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.0325   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0744   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -2.6159    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -1.8597    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    1.5112    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.0469   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -2.6464    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -2.6830    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -0.1219    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    3.0020    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 11  5  1  0
 20 13  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
M  END

HEADER    PROTEIN                                 27-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-18         0                                  
HETATM    1  C   UNK     0       9.336   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.337   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   1.540   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2    9                                                       
CONECT    5   10   11                                                       
CONECT    6   10   14                                                       
CONECT    7   12   13                                                       
CONECT    8    1    2   13                                                  
CONECT    9    3    4   16                                                  
CONECT   10    5    6   17                                                  
CONECT   11    5   15   18                                                  
CONECT   12    7   15   19                                                  
CONECT   13    7    8   20                                                  
CONECT   14    6   15   20                                                  
CONECT   15   11   12   14                                                  
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0242579
HETATM    1  O1  UNL     1      -1.708   3.027   0.321  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.324   1.865   0.069  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.109   1.729  -0.357  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.502   0.294  -0.553  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.935   0.022  -0.242  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.389  -1.287  -0.100  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.702  -1.592   0.182  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.639  -0.595   0.338  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.978  -0.900   0.626  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.203   0.703   0.201  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.880   1.012  -0.083  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.289  -0.583   0.242  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.655  -0.518   0.282  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.416  -1.648   0.405  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.807  -1.502   0.440  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.559  -2.657   0.565  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.365  -0.251   0.351  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.594   0.902   0.226  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.211   2.102   0.142  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.237   0.753   0.193  1.00  0.00           C  
HETATM   21  H1  UNL     1       0.693   2.213   0.482  1.00  0.00           H  
HETATM   22  H2  UNL     1       0.216   2.320  -1.288  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.295   0.032  -1.605  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.650  -2.074  -0.224  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.055  -2.616   0.292  1.00  0.00           H  
HETATM   26  H6  UNL     1       6.236  -1.860   0.714  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.936   1.511   0.322  1.00  0.00           H  
HETATM   28  H8  UNL     1       2.580   2.047  -0.187  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.990  -2.646   0.476  1.00  0.00           H  
HETATM   30  H10 UNL     1      -5.557  -2.683   0.601  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.433  -0.122   0.376  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.854   3.002   0.044  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5   12   23
CONECT    5    6    6   11
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9   10
CONECT    9   26
CONECT   10   11   11   27
CONECT   11   28
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   29
CONECT   15   16   17   17
CONECT   16   30
CONECT   17   18   31
CONECT   18   19   20   20
CONECT   19   32
END

HMDB0242579
     RDKit          3D
(2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.7082    3.0274    0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237    1.8646    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    1.7286   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    0.2939   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.0219   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.2871   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -1.5918    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -0.5953    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   -0.8996    0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    0.7030    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.0121   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.5827    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -0.5180    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -1.6477    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -1.5017    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593   -2.6574    0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -0.2515    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    0.9019    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107    2.1021    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.7529    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    2.2129    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    2.3200   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.0325   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0744   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548   -2.6159    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363   -1.8597    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    1.5112    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    2.0469   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -2.6464    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -2.6830    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -0.1219    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    3.0020    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20  2  1  0
 11  5  1  0
 20 13  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Naringenin-7-sulfate	MeSH, HMDB
4',5,7-Trihydroxyflavanone	MeSH, HMDB

Chemical Formula

C₁₅H₁₂O₅

Average Molecular Weight

272.256

Monoisotopic Molecular Weight

272.068473486

IUPAC Name

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

Traditional Name

asahina

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2

InChI Key

FTVWIRXFELQLPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trihydroxyflavanone (CHEBI:50202 )

Ontology

Not Available

Not Available

Not Available

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	2.47	ALOGPS
logP	2.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.86	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	1	ChemAxon
Refractivity	71.29 m³·mol⁻¹	ChemAxon
Polarizability	27.31 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]+	163.267	30932474
DeepCCS	[M-H]-	160.909	30932474
DeepCCS	[M-2H]-	193.795	30932474
DeepCCS	[M+Na]+	169.36	30932474
AllCCS	[M+H]+	163.2	32859911
AllCCS	[M+H-H2O]+	159.3	32859911
AllCCS	[M+NH4]+	166.8	32859911
AllCCS	[M+Na]+	167.8	32859911
AllCCS	[M-H]-	163.3	32859911
AllCCS	[M+Na-2H]-	162.7	32859911
AllCCS	[M+HCOO]-	162.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	3984.7	Standard polar	33892256
(2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	2916.6	Standard non polar	33892256
(2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one	OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1	2868.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (3 TMS)	splash10-00fs-2961500000-bc54a20a4694579c8c12	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (1 MEOX; 3 TMS)	splash10-0a4s-3972450000-1e9c0ba5b1ec784a440e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-1290000000-3182db290eb43c661919	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one GC-MS (3 TMS) - 70eV, Positive	splash10-01b9-2531900000-0583af94457df8aad759	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-dihydroxy-2-(4-hydroxyphenyl)-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)-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)-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)-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)-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)-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)-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)-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)-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)-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)-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)-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)-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)-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)-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 - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Negative-QTOF	splash10-01b9-1950000000-5f37a5868b0c2b25e368	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 55V, Negative-QTOF	splash10-014i-6900000000-300152f0ae1c29f00dca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-00di-0490000000-7f6443fa2cd33a1ae578	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 55V, Positive-QTOF	splash10-0gbc-8900000000-da3bb0e25960c89497ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-014i-1900000000-e67cead92f53ea8b91a4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-0g4i-0940000000-a6bb7033640eb4fac016	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-014i-1900000000-144fc36c3bd8208382ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-014i-1900000000-d5d389c062d382a55919	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-014i-0900000000-680c769dca390bc55c53	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-0g4i-0940000000-385521ea8976d4166eef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-014i-1900000000-533480852f9f7a46270e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-014i-1900000000-bf4881d681d283aabbc8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-00di-0490000000-4564241373c6910c74c0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Negative-QTOF	splash10-0v4i-0930000000-d7d38720ea458e478fef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 40V, Positive-QTOF	splash10-0udi-0900000000-d2e4f9db3d344e9a556e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 25V, Positive-QTOF	splash10-0udi-0920000000-09fc8c511c4b51645cf3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 40V, Positive-QTOF	splash10-014i-2900000000-3efc08314294f2a133b3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 6V, Positive-QTOF	splash10-00di-0490000000-820e1977f73bbf60acd8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 55V, Positive-QTOF	splash10-014i-7900000000-fd89ebd59d2b9eaf9340	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 10V, Positive-QTOF	splash10-00di-0290000000-32844ab19a143b70951b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 20V, Positive-QTOF	splash10-0fk9-0980000000-93073e4c39e23c3099c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 40V, Positive-QTOF	splash10-0uki-4900000000-8d2daa4eb7a40b866718	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 10V, Negative-QTOF	splash10-00di-0090000000-b29e35ecf9be0aa440c2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 20V, Negative-QTOF	splash10-00di-1390000000-e9112df7c7b29664a011	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one 40V, Negative-QTOF	splash10-014l-6920000000-3b7e4e282dc4008e8c8e	2016-08-04	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

FDB016687

KNApSAcK ID

Not Available

Chemspider ID

907

KEGG Compound ID

Not Available

BioCyc ID

Naringenin

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

50202

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 (2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one (HMDB0242579)

MOL for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

3D MOL for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

3D SDF for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

3D-SDF for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

PDB for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

3D PDB for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

SMILES for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

INCHI for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

Structure for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

3D Structure for HMDB0242579 ((2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra