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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:09:04 UTC

Update Date

2021-09-26 23:04:47 UTC

HMDB ID

HMDB0252292

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flavanone

Description

This compound has been identified in human blood as reported by (PMID: 31557052 ). Flavanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flavanone 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

HMDB0252292
     RDKit          3D
Flavanone
 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.7140   -3.1299    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -1.9297    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.6711    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -0.2732   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.1744   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.2813   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.7031   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    1.0344   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.9298    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.5094    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    0.5793    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.4214    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.5077    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    1.2711    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.0253    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -1.1046    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.8694    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -2.3917   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -1.8105    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.2923   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.0216   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7881   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    1.3662   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    1.1888    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.4260    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    2.5120    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    2.1315    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.2260    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -2.1225    0.1899 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
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 10  5  1  0
 17 12  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END


  Mrv0541 09041212592D          

 17 19  0  0  0  0            999 V2000
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    1.4289    0.0000    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    3.5724    1.2375    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
    4.2868    0.0000    0.0000 C   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252292

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2

> <INCHI_KEY>
ZONYXWQDUYMKFB-UHFFFAOYSA-N

> <FORMULA>
C15H12O2

> <MOLECULAR_WEIGHT>
224.2546

> <EXACT_MASS>
224.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.33631911982369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.0958040153333335

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.38558813759268

> <JCHEM_PKA_STRONGEST_BASIC>
-4.927502199534868

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.34710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavanone, (+-)-

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252292
     RDKit          3D
Flavanone
 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.7140   -3.1299    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -1.9297    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.6711    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -0.2732   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.1744   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.2813   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.7031   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    1.0344   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.9298    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.5094    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    0.5793    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.4214    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.5077    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    1.2711    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.0253    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -1.1046    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.8694    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -2.3917   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -1.8105    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.2923   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.0216   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7881   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    1.3662   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    1.1888    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.4260    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    2.5120    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    2.1315    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.2260    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -2.1225    0.1899 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
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 10  5  1  0
 17 12  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   11                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   14                                                       
CONECT   10   13   15                                                       
CONECT   11    6    7   15                                                  
CONECT   12    8   13   14                                                  
CONECT   13   10   12   16                                                  
CONECT   14    9   12   17                                                  
CONECT   15   10   11   17                                                  
CONECT   16   13                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0252292
HETATM    1  O1  UNL     1      -1.714  -3.130   0.129  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.274  -1.930   0.171  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.188  -1.671   0.109  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.368  -0.273  -0.427  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.782   0.174  -0.373  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.573   0.281  -1.499  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.890   0.703  -1.412  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.470   1.034  -0.206  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.686   0.930   0.921  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.375   0.509   0.829  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.421   0.579   0.386  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.793   0.421   0.390  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.662   1.508   0.500  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.020   1.271   0.497  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.471  -0.025   0.386  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.623  -1.105   0.277  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.269  -0.869   0.280  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.622  -2.392  -0.601  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.661  -1.810   1.100  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.006  -0.292  -1.482  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.123   0.022  -2.456  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.515   0.788  -2.295  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.502   1.366  -0.128  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.139   1.189   1.866  1.00  0.00           H  
HETATM   25  H8  UNL     1       1.754   0.426   1.716  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.248   2.512   0.586  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.675   2.132   0.584  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.530  -0.226   0.383  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.955  -2.122   0.190  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5   11   20
CONECT    5    6    6   10
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   25
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   26
CONECT   14   15   15   27
CONECT   15   16   28
CONECT   16   17   17   29
END

HMDB0252292
     RDKit          3D
Flavanone
 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.7140   -3.1299    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -1.9297    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.6711    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -0.2732   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.1744   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.2813   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    0.7031   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    1.0344   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.9298    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.5094    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    0.5793    0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.4214    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.5077    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    1.2711    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.0253    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -1.1046    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.8694    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -2.3917   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -1.8105    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.2923   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.0216   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7881   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    1.3662   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390    1.1888    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.4260    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    2.5120    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    2.1315    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296   -0.2260    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -2.1225    0.1899 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
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  2  1  0
 10  5  1  0
 17 12  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Dihydro-2-phenyl-4H-1-benzopyran-4-one	ChEBI
2,3-Dihydroflavone	ChEBI
(+-)-Flavanone	MeSH
Flavanone, (+-)-isomer	MeSH
Flavanone, 2-(14)C-labeled	MeSH
Flavanone, (S)-isomer	MeSH
Flavanone, (R)-isomer	MeSH

Chemical Formula

C₁₅H₁₂O₂

Average Molecular Weight

224.2546

Monoisotopic Molecular Weight

224.083729628

IUPAC Name

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

Traditional Name

flavanone, (+-)-

CAS Registry Number

Not Available

SMILES

O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2

InChI Key

ZONYXWQDUYMKFB-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
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

flavanones (CHEBI:5070 )
a flavanone (CPD-2043 )

Ontology

Not Available

Cereal and cereal product

Cereal

Common buckwheat (FooDB: FOOD00079)

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)
Turmeric (FooDB: FOOD00068)

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Herb

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Fruit

Berry

Blackcurrant (FooDB: FOOD00155)
Common grape (FooDB: FOOD00204)

Other fruit

Fig (FooDB: FOOD00081)

Tropical fruit

Passion fruit (FooDB: FOOD00128)
Pomegranate (FooDB: FOOD00151)

Vegetable

Other vegetable

Okra (FooDB: FOOD00420)

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	3.1	ALOGPS
logP	3.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.35 m³·mol⁻¹	ChemAxon
Polarizability	24.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	182.176	30932474
DeepCCS	[M+Na]+	157.449	30932474
AllCCS	[M+H]+	151.6	32859911
AllCCS	[M+H-H2O]+	147.4	32859911
AllCCS	[M+NH4]+	155.6	32859911
AllCCS	[M+Na]+	156.8	32859911
AllCCS	[M-H]-	154.0	32859911
AllCCS	[M+Na-2H]-	153.4	32859911
AllCCS	[M+HCOO]-	152.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavanone	O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1	3125.6	Standard polar	33892256
Flavanone	O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1	2087.9	Standard non polar	33892256
Flavanone	O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1	1987.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Flavanone GC-MS (Non-derivatized)	splash10-0fmi-5940000000-e17d0ef12d38bd010c23	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Flavanone GC-MS (Non-derivatized)	splash10-0umi-6930000000-33c3da1c24f69b774c3d	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-4950000000-fc2384622ff2e0f0d4c6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone LC-ESI-QFT 15V, positive-QTOF	splash10-03di-0190000000-cc3a57836c4644cec55c	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone LC-ESI-IT 15V, positive-QTOF	splash10-03di-0590000000-5374aa4b10da81fcc697	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-00di-1900000000-6b55e3e343175cc320a3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-00b9-0690000000-4140222c7716c094b9f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-004i-0090000000-8c344400d70bfc560a34	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-0fb9-4900000000-99438751586f9c0ec2a2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-004i-0890000000-fb05fc3d6d9200657482	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-0ufr-1910000000-297a8140fde122ba6bc2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-004i-0090000000-aa0cdfc18152b6720769	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-00b9-0790000000-fc45d4f80fbd5cce1e39	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-0fmi-1900000000-f76ccb3732d7f2ec8fe5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-00b9-0790000000-98c65ffca12e3cac8b9c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-00di-1900000000-64d8c7742e1838577cf1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-004i-0190000000-5cfae2dd012bdee6938d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flavanone 6V, Positive-QTOF	splash10-0ufr-6900000000-414a4968853de9439626	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 10V, Positive-QTOF	splash10-004i-0290000000-b99cef665848d44c68e2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 20V, Positive-QTOF	splash10-05dl-4970000000-ca122e6f4c5d0f52b3b3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 40V, Positive-QTOF	splash10-0f6x-9600000000-b28dd45445dcd697af0e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 10V, Negative-QTOF	splash10-00di-0090000000-e35c1e3492523e9f8a56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 20V, Negative-QTOF	splash10-00di-1290000000-dd9fde965f9a5ee13c95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 40V, Negative-QTOF	splash10-0fbc-9810000000-bf59a222a0768e6040d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 10V, Positive-QTOF	splash10-004i-0090000000-1144fd795f3b4afd2ee3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 20V, Positive-QTOF	splash10-00fs-0940000000-138ff6a2fdcc7da0ee85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 40V, Positive-QTOF	splash10-00di-0900000000-7fc663b595a7f1709dfe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavanone 10V, Negative-QTOF	splash10-00di-0090000000-cc3ac0748143a00daf87	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

FDB003938

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00766

BioCyc ID

FLAVANONES

BiGG ID

Not Available

Wikipedia Link

Flavonoid

METLIN ID

Not Available

PubChem Compound

10251

PDB ID

Not Available

ChEBI ID

5070

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 Flavanone (HMDB0252292)

MOL for HMDB0252292 (Flavanone)

3D MOL for HMDB0252292 (Flavanone)

3D SDF for HMDB0252292 (Flavanone)

3D-SDF for HMDB0252292 (Flavanone)

PDB for HMDB0252292 (Flavanone)

3D PDB for HMDB0252292 (Flavanone)

SMILES for HMDB0252292 (Flavanone)

INCHI for HMDB0252292 (Flavanone)

Structure for HMDB0252292 (Flavanone)

3D Structure for HMDB0252292 (Flavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra