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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:01 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031720

Secondary Accession Numbers

HMDB31720

Metabolite Identification

Common Name

Xenognosin B

Description

Xenognosin B belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Thus, xenognosin b is considered to be a flavonoid. Xenognosin B exists in all living organisms, ranging from bacteria to humans. Xenognosin B has been detected, but not quantified in, several different foods, such as limes (Citrus aurantiifolia), cereals and cereal products, italian sweet red peppers (Capsicum annuum), shiitakes (Lentinus edodes), and radishes (Raphanus sativus). This could make xenognosin b a potential biomarker for the consumption of these foods. Xenognosin B is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Xenognosin B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031720
     RDKit          3D
Xenognosin B
 33 35  0  0  0  0  0  0  0  0999 V2000
   -6.0780    0.4823   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2482   -0.4013   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -0.2522   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.8228   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    0.9384   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.0508    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.2636    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    1.3653    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.5755    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.7558    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    1.0128    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.1419   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    0.3552   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.9779   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -1.2205   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -0.3579   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.6267   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -1.6356   -0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -1.0203    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.9519    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -1.1619    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    1.4400   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709   -0.0267   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    0.7480   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    1.5636   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.8050   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    2.0580    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    1.8827    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.8819   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -1.6664   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -2.1146   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.7288    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -2.0008    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 21  3  1  0
 17  7  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 20 32  1  0
 21 33  1  0
M  END


  Mrv0541 05061306052D          

 21 23  0  0  0  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    5.7158    2.4750    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031720

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3

> <INCHI_KEY>
XKHHKXCBFHUOHM-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.2635

> <EXACT_MASS>
284.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.733494299555378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.5727664456666663

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.591281529614783

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.469800939597965

> <JCHEM_PKA_STRONGEST_BASIC>
-4.721321174350647

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
76.1652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-hydroxyformononetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031720
     RDKit          3D
Xenognosin B
 33 35  0  0  0  0  0  0  0  0999 V2000
   -6.0780    0.4823   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2482   -0.4013   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -0.2522   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.8228   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    0.9384   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.0508    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.2636    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    1.3653    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.5755    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.7558    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    1.0128    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.1419   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    0.3552   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.9779   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -1.2205   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -0.3579   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.6267   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -1.6356   -0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -1.0203    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.9519    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -1.1619    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    1.4400   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709   -0.0267   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    0.7480   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    1.5636   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.8050   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    2.0580    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    1.8827    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.8819   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -1.6664   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -2.1146   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.7288    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -2.0008    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 21  3  1  0
 17  7  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 20 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    4    9                                                       
CONECT    3    5   10                                                       
CONECT    4    2   12                                                       
CONECT    5    3   11                                                       
CONECT    6    9   15                                                       
CONECT    7   10   14                                                       
CONECT    8   13   21                                                       
CONECT    9    2    6   17                                                  
CONECT   10    3    7   20                                                  
CONECT   11    5   13   14                                                  
CONECT   12    4   15   16                                                  
CONECT   13    8   11   16                                                  
CONECT   14    7   11   18                                                  
CONECT   15    6   12   21                                                  
CONECT   16   12   13   19                                                  
CONECT   17    9                                                            
CONECT   18   14                                                            
CONECT   19   16                                                            
CONECT   20    1   10                                                       
CONECT   21    8   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0031720
HETATM    1  C1  UNL     1      -6.078   0.482  -0.814  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.248  -0.401  -0.127  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.870  -0.252  -0.029  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.263   0.823  -0.639  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.887   0.938  -0.521  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.093   0.051   0.166  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.368   0.264   0.239  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.895   1.365   0.873  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.179   1.576   0.934  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.042   0.756   0.398  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.401   1.013   0.482  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.320   0.142  -0.087  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.683   0.355  -0.029  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.862  -0.978  -0.733  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.491  -1.221  -0.808  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.580  -0.358  -0.245  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.245  -0.627  -0.339  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.773  -1.636  -0.919  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.717  -1.020   0.772  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.971  -1.952   1.479  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.094  -1.162   0.669  1.00  0.00           C  
HETATM   22  H1  UNL     1      -6.253   1.440  -0.245  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.071  -0.027  -0.951  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.747   0.748  -1.838  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.853   1.564  -1.201  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.439   1.805  -1.019  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.185   2.058   1.324  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.767   1.883   0.983  1.00  0.00           H  
HETATM   29  H8  UNL     1       7.149   0.882  -0.755  1.00  0.00           H  
HETATM   30  H9  UNL     1       5.571  -1.666  -1.180  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.146  -2.115  -1.325  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.462  -2.729   1.913  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.610  -2.001   1.141  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   19
CONECT    7    8    8   17
CONECT    8    9   27
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   28
CONECT   12   13   14   14
CONECT   13   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   17
CONECT   17   18   18
CONECT   19   20   21   21
CONECT   20   32
CONECT   21   33
END

HMDB0031720
     RDKit          3D
Xenognosin B
 33 35  0  0  0  0  0  0  0  0999 V2000
   -6.0780    0.4823   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2482   -0.4013   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8697   -0.2522   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.8228   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    0.9384   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.0508    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.2636    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    1.3653    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.5755    0.9339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    0.7558    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    1.0128    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.1419   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    0.3552   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618   -0.9779   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -1.2205   -0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805   -0.3579   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.6267   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -1.6356   -0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -1.0203    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -1.9519    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -1.1619    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    1.4400   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709   -0.0267   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    0.7480   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    1.5636   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.8050   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848    2.0580    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    1.8827    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.8819   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -1.6664   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -2.1146   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -2.7288    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097   -2.0008    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 21  3  1  0
 17  7  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 20 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-Hydroformononetin	ChEBI
Xenognosin b	ChEBI
2',7-Dihydroxy-4'-methoxyisoflavone	HMDB
2-HYDROXYFORMONONETIN	HMDB
7,2'-Dihydroxy-4'-methoxyisoflavone	HMDB
7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one	HMDB

Chemical Formula

C₁₆H₁₂O₅

Average Molecular Weight

284.2635

Monoisotopic Molecular Weight

284.068473494

IUPAC Name

7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

2'-hydroxyformononetin

CAS Registry Number

1890-99-9

SMILES

COC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

InChI Identifier

InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3

InChI Key

XKHHKXCBFHUOHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:17678 )
7-hydroxyisoflavones (CHEBI:17678 )
isoflavones (C02920 )
Isoflavonoids (LMPK12050081 )
a small molecule (2-HYDROXYFORMONONETIN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031720)
Cell membrane (HMDB: HMDB0031720)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031720)

Source

Endogenous

Endogenous (HMDB: HMDB0031720)

Plant

Animal

Animal (HMDB: HMDB0031720)

Exogenous

Food

Food (HMDB: HMDB0031720)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0031720)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 - 217 °C	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
Water Solubility	0.054 g/L	ALOGPS
logP	3.35	ALOGPS
logP	2.57	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.47	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.17 m³·mol⁻¹	ChemAxon
Polarizability	28.73 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
DarkChem	[M+H]+	165.223	31661259
DarkChem	[M-H]-	168.603	31661259
DeepCCS	[M+H]+	170.482	30932474
DeepCCS	[M-H]-	168.124	30932474
DeepCCS	[M-2H]-	201.011	30932474
DeepCCS	[M+Na]+	176.575	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.3	32859911
AllCCS	[M+NH4]+	168.6	32859911
AllCCS	[M+Na]+	169.6	32859911
AllCCS	[M-H]-	166.8	32859911
AllCCS	[M+Na-2H]-	166.1	32859911
AllCCS	[M+HCOO]-	165.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.32 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1835 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1873.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	312.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	159.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	318.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	549.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	548.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1010.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	400.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1359.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	379.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	376.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	401.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	245.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	75.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xenognosin B	COC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O	4035.3	Standard polar	33892256
Xenognosin B	COC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O	2734.0	Standard non polar	33892256
Xenognosin B	COC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O	2984.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xenognosin B,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O)=CC=C3C2=O)C(O[Si](C)(C)C)=C1	2937.4	Semi standard non polar	33892256
Xenognosin B,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C(O)=C1	2966.3	Semi standard non polar	33892256
Xenognosin B,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C(O[Si](C)(C)C)=C1	2844.7	Semi standard non polar	33892256
Xenognosin B,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O)=CC=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3158.7	Semi standard non polar	33892256
Xenognosin B,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C(O)=C1	3188.7	Semi standard non polar	33892256
Xenognosin B,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3310.0	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 - Xenognosin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0390000000-5c4de61ba5b89c667b7c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xenognosin B GC-MS (2 TMS) - 70eV, Positive	splash10-08mi-3329700000-00460e1ae90ab67568c1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xenognosin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xenognosin B 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 - Xenognosin B LC-ESI-QFT 19V, positive-QTOF	splash10-002r-0090000000-a76c5843eab6e63461e1	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Xenognosin B LC-ESI-IT 19V, positive-QTOF	splash10-004r-0390000000-ffb6cbbf2ee84308691b	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 10V, Positive-QTOF	splash10-000i-0090000000-8db47da9a8da9759ebce	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 20V, Positive-QTOF	splash10-000i-0090000000-d05ab2af43c03031f34d	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 40V, Positive-QTOF	splash10-0f79-3790000000-f358200cb91e59b4f161	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 10V, Negative-QTOF	splash10-001i-0090000000-008f0b278059bd09a52a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 20V, Negative-QTOF	splash10-001i-0090000000-178fe8c37dc1fce0ae42	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 40V, Negative-QTOF	splash10-0ap4-6970000000-357a3524fe9adb9d4fa3	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 10V, Negative-QTOF	splash10-001i-0090000000-549f6b30f75977e8ff35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 20V, Negative-QTOF	splash10-001i-0090000000-2a227ddde8ecc774ca9d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 40V, Negative-QTOF	splash10-01pa-0970000000-d8f1141b9cc45bbd574f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 10V, Positive-QTOF	splash10-000i-0090000000-edc9ea273e98ea6aa00a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 20V, Positive-QTOF	splash10-000i-0090000000-6bc22e96020665f64ad0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xenognosin B 40V, Positive-QTOF	splash10-052r-0950000000-f2882df3fc9efa6c0b9b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

2-HYDROXYFORMONONETIN

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280551

PDB ID

Not Available

ChEBI ID

17678

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Xenognosin B (HMDB0031720)

MOL for HMDB0031720 (Xenognosin B)

3D MOL for HMDB0031720 (Xenognosin B)

3D SDF for HMDB0031720 (Xenognosin B)

3D-SDF for HMDB0031720 (Xenognosin B)

PDB for HMDB0031720 (Xenognosin B)

3D PDB for HMDB0031720 (Xenognosin B)

SMILES for HMDB0031720 (Xenognosin B)

INCHI for HMDB0031720 (Xenognosin B)

Structure for HMDB0031720 (Xenognosin B)

3D Structure for HMDB0031720 (Xenognosin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra