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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:39:07 UTC

Update Date

2021-09-26 23:03:16 UTC

HMDB ID

HMDB0251315

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Dihydroflavon-3-ol

Description

2,3-dihydroflavon-3-ol belongs to the class of organic compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively. Based on a literature review very few articles have been published on 2,3-dihydroflavon-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dihydroflavon-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dihydroflavon-3-ol 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

HMDB0251315
     RDKit          3D
2,3-Dihydroflavon-3-ol
 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.0278   -2.7916    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.6815    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.5346    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.5808    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    0.5339    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    1.6607   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.6738   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    0.5757   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    0.5706   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -0.5143   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.0199   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.0898   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.6061   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    1.0297    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -0.0301    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.5257    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.4846    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7087    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -1.4810    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    0.5298    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.5208   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.5303   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -1.0322   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    1.5065   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    2.4363   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    1.4054    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -0.4781    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.3612    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.1106    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -3.3740   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  1  0
 17  2  1  0
  8  3  1  0
 16 11  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END


  Mrv1533004171500282D          

 18 20  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    0.0000    0.0000 O   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 C   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
    2.1434   -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
    0.0000    0.0000    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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251315

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H

> <INCHI_KEY>
YEDFEBOUHSBQBT-UHFFFAOYSA-N

> <FORMULA>
C15H12O3

> <MOLECULAR_WEIGHT>
240.258

> <EXACT_MASS>
240.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07546874204597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.380645554666667

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.757046045841

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.178836964136266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.032441398627124

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
66.68530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroflavonol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251315
     RDKit          3D
2,3-Dihydroflavon-3-ol
 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.0278   -2.7916    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.6815    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.5346    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.5808    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    0.5339    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    1.6607   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.6738   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    0.5757   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    0.5706   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -0.5143   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.0199   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.0898   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.6061   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    1.0297    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -0.0301    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.5257    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.4846    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7087    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -1.4810    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    0.5298    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.5208   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.5303   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -1.0322   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    1.5065   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    2.4363   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    1.4054    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -0.4781    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.3612    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.1106    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -3.3740   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  1  0
 17  2  1  0
  8  3  1  0
 16 11  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+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  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
CONECT   13    3   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0251315
HETATM    1  O1  UNL     1      -2.028  -2.792   0.631  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.464  -1.681   0.460  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.312  -0.535   0.166  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.677  -0.581   0.465  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.423   0.534   0.164  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.879   1.661  -0.408  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.536   1.674  -0.690  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.735   0.576  -0.406  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.390   0.571  -0.680  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.497  -0.514  -0.499  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.844   0.020  -0.187  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.388   1.090  -0.889  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.637   1.606  -0.622  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.370   1.030   0.385  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.887  -0.030   1.114  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.611  -0.526   0.811  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.004  -1.485   0.543  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.644  -2.709   0.370  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.068  -1.481   0.914  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.498   0.530   0.386  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.531   2.521  -0.626  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.057   2.530  -1.138  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.554  -1.032  -1.492  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.751   1.506  -1.683  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.036   2.436  -1.181  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.350   1.405   0.622  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.479  -0.478   1.910  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.244  -1.361   1.393  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.241  -1.111   1.547  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.061  -3.374  -0.079  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10
CONECT   10   11   17   23
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   28
CONECT   17   18   29
CONECT   18   30
END

HMDB0251315
     RDKit          3D
2,3-Dihydroflavon-3-ol
 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.0278   -2.7916    0.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.6815    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.5346    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.5808    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233    0.5339    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    1.6607   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5361    1.6738   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    0.5757   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    0.5706   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -0.5143   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.0199   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.0898   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.6061   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    1.0297    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -0.0301    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.5257    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -1.4846    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7087    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0685   -1.4810    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    0.5298    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305    2.5208   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.5303   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -1.0322   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    1.5065   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    2.4363   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    1.4054    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -0.4781    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441   -1.3612    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.1106    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611   -3.3740   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  1  0
 17  2  1  0
  8  3  1  0
 16 11  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydroflavonol	ChEBI

Chemical Formula

C₁₅H₁₂O₃

Average Molecular Weight

240.258

Monoisotopic Molecular Weight

240.078644246

IUPAC Name

3-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

dihydroflavonol

CAS Registry Number

Not Available

SMILES

OC1C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H

InChI Key

YEDFEBOUHSBQBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavanonols. Flavanonols are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a hydroxyl group and a ketone at the carbon C2 and C3, respectively.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavanonols

Alternative Parents

Substituents

3-hydroxyflavonoid
Flavanonol
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroflavonols (CHEBI:48040 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.31	ALOGPS
logP	2.38	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	66.69 m³·mol⁻¹	ChemAxon
Polarizability	25.08 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]+	154.087	30932474
DeepCCS	[M-H]-	151.692	30932474
DeepCCS	[M-2H]-	184.62	30932474
DeepCCS	[M+Na]+	160.142	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	152.2	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.3	32859911
AllCCS	[M-H]-	157.7	32859911
AllCCS	[M+Na-2H]-	157.1	32859911
AllCCS	[M+HCOO]-	156.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydroflavon-3-ol	OC1C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1	3240.1	Standard polar	33892256
2,3-Dihydroflavon-3-ol	OC1C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1	2085.8	Standard non polar	33892256
2,3-Dihydroflavon-3-ol	OC1C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1	2105.7	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 - 2,3-Dihydroflavon-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8960000000-0d9b276d3c6b37e9d271	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroflavon-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroflavon-3-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroflavon-3-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroflavon-3-ol 10V, Positive-QTOF	splash10-0006-0090000000-250f7f03bbf18e8fd5e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroflavon-3-ol 20V, Positive-QTOF	splash10-00dm-0940000000-d7589338c0e24e634ba7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroflavon-3-ol 40V, Positive-QTOF	splash10-00di-0900000000-7fc663b595a7f1709dfe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroflavon-3-ol 10V, Negative-QTOF	splash10-000i-0090000000-dd57596e0b77f857f3d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroflavon-3-ol 20V, Negative-QTOF	splash10-00kr-0790000000-798c11e6bc04e0c9a337	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroflavon-3-ol 40V, Negative-QTOF	splash10-014i-0900000000-1c0a218b962652480d15	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

130313

KEGG Compound ID

C15570

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

48040

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 2,3-Dihydroflavon-3-ol (HMDB0251315)

MOL for HMDB0251315 (2,3-Dihydroflavon-3-ol)

3D MOL for HMDB0251315 (2,3-Dihydroflavon-3-ol)

3D SDF for HMDB0251315 (2,3-Dihydroflavon-3-ol)

3D-SDF for HMDB0251315 (2,3-Dihydroflavon-3-ol)

PDB for HMDB0251315 (2,3-Dihydroflavon-3-ol)

3D PDB for HMDB0251315 (2,3-Dihydroflavon-3-ol)

SMILES for HMDB0251315 (2,3-Dihydroflavon-3-ol)

INCHI for HMDB0251315 (2,3-Dihydroflavon-3-ol)

Structure for HMDB0251315 (2,3-Dihydroflavon-3-ol)

3D Structure for HMDB0251315 (2,3-Dihydroflavon-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra