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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:26:13 UTC

Update Date

2021-09-26 23:06:59 UTC

HMDB ID

HMDB0253636

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isoflavanone

Description

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

HMDB0253636
     RDKit          3D
Isoflavanone
 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0694    0.9774   -1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.4774   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.3378   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    1.1042   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    0.9771   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    0.0259   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.7679    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -0.6016    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.3549    1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.3915    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    0.0084    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    0.0549    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.7967    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    0.8830    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.2059   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -0.5359   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -0.6250   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.8314   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    1.6001   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -0.0945    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -1.5096    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -2.0871   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -1.7442    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    0.6214    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.3569    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281    1.4696    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    0.2521   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -1.0582   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -1.2096   -1.6540 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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  2  1  0
 17 12  1  0
  8  3  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

 
  Mrv1533006081518302D          
 
 17 19  0  0  0  0            999 V2000
   13.4137   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0795   -9.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6917   -9.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3800  -10.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313   -9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1169   -8.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9773   -9.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880   -8.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6993  -10.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5419   -9.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199   -8.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9773  -10.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591   -9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5307   -8.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591  -10.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485   -9.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485  -10.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253636

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C(COC2=C1C=CC=C2)C1=CC=CC=C1

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

> <INCHI_KEY>
RTRZOHKLISMNRD-UHFFFAOYSA-N

> <FORMULA>
C15H12O2

> <MOLECULAR_WEIGHT>
224.259

> <EXACT_MASS>
224.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.740419726722763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.9883540789999996

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.200209839191988

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893496802910618

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.73380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoflavanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253636
     RDKit          3D
Isoflavanone
 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0694    0.9774   -1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.4774   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.3378   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    1.1042   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    0.9771   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    0.0259   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.7679    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -0.6016    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.3549    1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.3915    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    0.0084    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    0.0549    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.7967    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    0.8830    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.2059   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -0.5359   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -0.6250   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.8314   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    1.6001   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -0.0945    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -1.5096    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -2.0871   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -1.7442    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    0.6214    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.3569    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281    1.4696    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    0.2521   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -1.0582   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -1.2096   -1.6540 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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  2  1  0
 17 12  1  0
  8  3  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 08-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUN-15         0                                  
HETATM    1  C   UNK     0      25.039 -18.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.282 -17.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.691 -17.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.976 -19.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.685 -18.133   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.351 -15.859   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.358 -18.154   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.684 -15.999   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.705 -20.477   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      29.012 -17.375   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.664 -15.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.358 -19.698   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.017 -17.396   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.991 -15.837   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.017 -20.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.691 -18.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.691 -19.698   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    5   14                                                       
CONECT   11    6   14                                                       
CONECT   12    7   15    9                                                  
CONECT   13    7   16                                                       
CONECT   14   10   11                                                       
CONECT   15   12   17                                                       
CONECT   16   13   17                                                       
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0253636
HETATM    1  O1  UNL     1       0.069   0.977  -1.753  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.480   0.477  -0.681  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.915   0.338  -0.480  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.847   1.104  -1.154  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.210   0.977  -0.969  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.621   0.026  -0.057  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.736  -0.768   0.645  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.364  -0.602   0.423  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.422  -1.355   1.083  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.051  -1.392   0.770  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.411   0.008   0.421  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.828   0.055   0.047  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.702   0.797   0.809  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.052   0.883   0.511  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.521   0.206  -0.576  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.652  -0.536  -1.339  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.316  -0.625  -1.050  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.437   1.831  -1.856  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.901   1.600  -1.519  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.701  -0.094   0.109  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.065  -1.510   1.357  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.171  -2.087  -0.068  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.552  -1.744   1.630  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.236   0.621   1.328  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.373   1.357   1.690  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.728   1.470   1.118  1.00  0.00           H  
HETATM   27  H10 UNL     1      -5.561   0.252  -0.834  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.079  -1.058  -2.198  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.639  -1.210  -1.654  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10
CONECT   10   11   22   23
CONECT   11   12   24
CONECT   12   13   13   17
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   29
END

HMDB0253636
     RDKit          3D
Isoflavanone
 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0694    0.9774   -1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.4774   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.3378   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8470    1.1042   -1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    0.9771   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    0.0259   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.7679    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -0.6016    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.3549    1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.3915    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    0.0084    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277    0.0549    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    0.7967    0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0516    0.8830    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209    0.2059   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -0.5359   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -0.6250   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.8314   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    1.6001   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -0.0945    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -1.5096    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -2.0871   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -1.7442    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    0.6214    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.3569    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281    1.4696    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    0.2521   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -1.0582   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -1.2096   -1.6540 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  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  2  1  0
 17 12  1  0
  8  3  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-dihydro-3-Phenyl-4H-1-benzopyran-4-one	ChEBI

Chemical Formula

C₁₅H₁₂O₂

Average Molecular Weight

224.259

Monoisotopic Molecular Weight

224.083729626

IUPAC Name

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

Traditional Name

isoflavanone

CAS Registry Number

Not Available

SMILES

O=C1C(COC2=C1C=CC=C2)C1=CC=CC=C1

InChI Identifier

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

InChI Key

RTRZOHKLISMNRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.1	ALOGPS
logP	2.99	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.2	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	65.73 m³·mol⁻¹	ChemAxon
Polarizability	23.74 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+H]+	159.175	30932474
DeepCCS	[M-H]-	156.817	30932474
DeepCCS	[M-2H]-	189.752	30932474
DeepCCS	[M+Na]+	165.268	30932474
AllCCS	[M+H]+	150.7	32859911
AllCCS	[M+H-H2O]+	146.4	32859911
AllCCS	[M+NH4]+	154.7	32859911
AllCCS	[M+Na]+	155.8	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	154.1	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoflavanone	O=C1C(COC2=C1C=CC=C2)C1=CC=CC=C1	3101.5	Standard polar	33892256
Isoflavanone	O=C1C(COC2=C1C=CC=C2)C1=CC=CC=C1	2055.5	Standard non polar	33892256
Isoflavanone	O=C1C(COC2=C1C=CC=C2)C1=CC=CC=C1	1997.0	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 - Isoflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-8930000000-83f6c49270e051e8366b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoflavanone 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoflavanone 10V, Positive-QTOF	splash10-004i-0090000000-0f3790e5e409e7a887c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoflavanone 20V, Positive-QTOF	splash10-004i-0890000000-330a56b7302975659e17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoflavanone 40V, Positive-QTOF	splash10-0fi0-8900000000-384b62dff401bb48017b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoflavanone 10V, Negative-QTOF	splash10-00di-0290000000-10945eda70dbaad0c919	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoflavanone 20V, Negative-QTOF	splash10-00di-1190000000-93b9f8efd69f7a74ea6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoflavanone 40V, Negative-QTOF	splash10-016u-6910000000-587f4cea52429858a859	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

141259

KEGG Compound ID

C01927

BioCyc ID

CPD-15821

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160767

PDB ID

Not Available

ChEBI ID

27945

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 Isoflavanone (HMDB0253636)

MOL for HMDB0253636 (Isoflavanone)

3D MOL for HMDB0253636 (Isoflavanone)

3D SDF for HMDB0253636 (Isoflavanone)

3D-SDF for HMDB0253636 (Isoflavanone)

PDB for HMDB0253636 (Isoflavanone)

3D PDB for HMDB0253636 (Isoflavanone)

SMILES for HMDB0253636 (Isoflavanone)

INCHI for HMDB0253636 (Isoflavanone)

Structure for HMDB0253636 (Isoflavanone)

3D Structure for HMDB0253636 (Isoflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra