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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:09:15 UTC

Update Date

2021-09-26 22:54:59 UTC

HMDB ID

HMDB0246115

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3(2H)-Isoflavene

Description

3(2H)-Isoflavene belongs to the class of organic compounds known as isoflav-3-enes. These are flavonoids with a structure based on the 3-phenylchromene skeleton, with a double bond between the C3 and C4 carbon atoms of the chromene moiety. Based on a literature review a small amount of articles have been published on 3(2H)-Isoflavene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3(2h)-isoflavene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3(2H)-Isoflavene 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

HMDB0246115
     RDKit          3D
3(2H)-Isoflavene
 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.4962   -0.3167   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    0.1414    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.0507   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.5389    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.4847    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.0647   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.5527   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.4967   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.7617    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.7854    1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    0.3221    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.3867    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -0.0917   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -0.6625   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -0.7279   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.2489   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.7688   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    0.9769    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    0.8833    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   -0.1291   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -0.9907   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.9003   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    1.8214    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.2121    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    0.8401    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -0.0366    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240   -1.0429   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -1.1747   -2.3622 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
  2  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
 16  1  1  0
  8  3  1  0
 16 11  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END


  Mrv1652309112101092D          

 16 18  0  0  0  0            999 V2000
    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 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
    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 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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246115

> <DATABASE_NAME>
hmdb

> <SMILES>
C1OC2=CC=CC=C2C=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-10H,11H2

> <INCHI_KEY>
CNNBJLXLTIKXGJ-UHFFFAOYSA-N

> <FORMULA>
C15H12O

> <MOLECULAR_WEIGHT>
208.26

> <EXACT_MASS>
208.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.62096416012068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-2H-chromene

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.6926161026666664

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.879437547606141

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
65.77140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl-2H-chromene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246115
     RDKit          3D
3(2H)-Isoflavene
 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.4962   -0.3167   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    0.1414    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.0507   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.5389    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.4847    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.0647   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.5527   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.4967   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.7617    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.7854    1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    0.3221    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.3867    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -0.0917   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -0.6625   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -0.7279   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.2489   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.7688   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    0.9769    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    0.8833    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   -0.1291   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -0.9907   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.9003   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    1.8214    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.2121    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    0.8401    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -0.0366    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240   -1.0429   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -1.1747   -2.3622 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
  2  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
 16  1  1  0
  8  3  1  0
 16 11  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    2   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0246115
HETATM    1  C1  UNL     1      -0.496  -0.317  -0.739  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.375   0.141   0.137  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.832   0.051  -0.128  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.704   0.539   0.809  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.091   0.485   0.622  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.599  -0.065  -0.516  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.738  -0.553  -1.453  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.355  -0.497  -1.263  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.072   0.762   1.414  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.438   0.785   1.539  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.355   0.322   0.655  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.734   0.387   0.862  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.646  -0.092  -0.053  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.211  -0.663  -1.230  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.850  -0.728  -1.438  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.951  -0.249  -0.521  1.00  0.00           C  
HETATM   17  H1  UNL     1      -0.165  -0.769  -1.671  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.307   0.977   1.716  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.752   0.883   1.390  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.677  -0.129  -0.706  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.141  -0.991  -2.360  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.745  -0.900  -2.043  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.335   1.821   1.467  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.424   0.212   2.254  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.061   0.840   1.796  1.00  0.00           H  
HETATM   26  H10 UNL     1      -5.711  -0.037   0.118  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.924  -1.043  -1.958  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.461  -1.175  -2.362  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3    9
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   22
CONECT    9   10   23   24
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15   27
CONECT   15   16   16   28
END

HMDB0246115
     RDKit          3D
3(2H)-Isoflavene
 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.4962   -0.3167   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    0.1414    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    0.0507   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    0.5389    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.4847    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -0.0647   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -0.5527   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.4967   -1.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.7617    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.7854    1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555    0.3221    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.3867    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461   -0.0917   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -0.6625   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495   -0.7279   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.2489   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -0.7688   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072    0.9769    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    0.8833    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769   -0.1291   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -0.9907   -2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.9003   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    1.8214    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.2121    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0610    0.8401    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -0.0366    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240   -1.0429   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613   -1.1747   -2.3622 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
  2  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
 16  1  1  0
  8  3  1  0
 16 11  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
 15 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₂O

Average Molecular Weight

208.26

Monoisotopic Molecular Weight

208.088815006

IUPAC Name

3-phenyl-2H-chromene

Traditional Name

3-phenyl-2H-chromene

CAS Registry Number

Not Available

SMILES

C1OC2=CC=CC=C2C=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H12O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-10H,11H2

InChI Key

CNNBJLXLTIKXGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflav-3-enes. These are flavonoids with a structure based on the 3-phenylchromene skeleton, with a double bond between the C3 and C4 carbon atoms of the chromene moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-3-enes

Direct Parent

Isoflav-3-enes

Alternative Parents

Substituents

Isoflav-3-ene skeleton
1-benzopyran
Benzopyran
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
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	3.95	ALOGPS
logP	3.69	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	65.77 m³·mol⁻¹	ChemAxon
Polarizability	23.62 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]+	144.465	30932474
DeepCCS	[M-H]-	142.069	30932474
DeepCCS	[M-2H]-	175.799	30932474
DeepCCS	[M+Na]+	150.469	30932474
AllCCS	[M+H]+	146.5	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	150.6	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	149.6	32859911
AllCCS	[M+HCOO]-	149.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3(2H)-Isoflavene	C1OC2=CC=CC=C2C=C1C1=CC=CC=C1	2594.7	Standard polar	33892256
3(2H)-Isoflavene	C1OC2=CC=CC=C2C=C1C1=CC=CC=C1	1838.5	Standard non polar	33892256
3(2H)-Isoflavene	C1OC2=CC=CC=C2C=C1C1=CC=CC=C1	1918.3	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 - 3(2H)-Isoflavene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7l-1920000000-ff240e294ae80db7f52f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3(2H)-Isoflavene 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 - 3(2H)-Isoflavene 10V, Positive-QTOF	splash10-0a4i-0090000000-8612e9d1ae62a0584c69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(2H)-Isoflavene 20V, Positive-QTOF	splash10-0a4i-0090000000-7e8749e8329d1c87d56c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(2H)-Isoflavene 40V, Positive-QTOF	splash10-0a6r-2930000000-9e0366ada4ac66258731	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(2H)-Isoflavene 10V, Negative-QTOF	splash10-0a4i-0090000000-6f338bc15297bc0a0a65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(2H)-Isoflavene 20V, Negative-QTOF	splash10-0a4i-0090000000-6f338bc15297bc0a0a65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3(2H)-Isoflavene 40V, Negative-QTOF	splash10-0a4i-0190000000-5096da9e2e6a4231d893	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

437821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

500460

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3(2H)-Isoflavene (HMDB0246115)

MOL for HMDB0246115 (3(2H)-Isoflavene)

3D MOL for HMDB0246115 (3(2H)-Isoflavene)

3D SDF for HMDB0246115 (3(2H)-Isoflavene)

3D-SDF for HMDB0246115 (3(2H)-Isoflavene)

PDB for HMDB0246115 (3(2H)-Isoflavene)

3D PDB for HMDB0246115 (3(2H)-Isoflavene)

SMILES for HMDB0246115 (3(2H)-Isoflavene)

INCHI for HMDB0246115 (3(2H)-Isoflavene)

Structure for HMDB0246115 (3(2H)-Isoflavene)

3D Structure for HMDB0246115 (3(2H)-Isoflavene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra