Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-01-22 09:05:05 UTC

Update Date

2022-03-07 02:49:28 UTC

HMDB ID

HMDB0005781

Secondary Accession Numbers

HMDB05781

Metabolite Identification

Common Name

Glycitein

Description

Glycitein belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, glycitein is considered to be a flavonoid. Glycitein is found, on average, in the highest concentration within a few different foods, such as natto, soy beans (Glycine max), and miso and in a lower concentration in soy sauce, soy milk, and chickpeas (Cicer arietinum). Glycitein has also been detected, but not quantified in, several different foods, such as mung beans (Vigna radiata), dates (Phoenix dactylifera), garlics (Allium sativum), cashew nuts (Anacardium occidentale), and coffees (Coffea). This could make glycitein a potential biomarker for the consumption of these foods. Glycitein 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 Glycitein.

Structure

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

HMDB0005781
     RDKit          3D
Glycitein
 33 35  0  0  0  0  0  0  0  0999 V2000
    4.6764    1.3155   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.4664   -0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -0.0241   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.2836   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2277    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.0720   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    0.8216   -1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -0.4320    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.1055    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    0.2536    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    0.5648    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945    0.5353   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075    0.8555   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    0.1791   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.1367   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.2483    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -1.5335    1.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.0537    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -1.3588    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.8487    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -1.1523    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    1.5621   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.7344   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    2.2502   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.9148   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    0.2822    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    0.8422    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5894    1.8274   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    0.1595   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.4162   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.6372    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.9926    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.7528    2.2238 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  5  2  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
M  END

Glycitein
  Mrv1572001071617322D          

 21 23  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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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 O   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.7158   -1.6500    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005781

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
DXYUAIFZCFRPTH-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.267

> <EXACT_MASS>
284.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.808298653213832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.5727664456666663

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.967081247143751

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.919338975199671

> <JCHEM_PKA_STRONGEST_BASIC>
-4.75168191145487

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
76.1652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycitein

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005781
     RDKit          3D
Glycitein
 33 35  0  0  0  0  0  0  0  0999 V2000
    4.6764    1.3155   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.4664   -0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -0.0241   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.2836   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2277    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.0720   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    0.8216   -1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -0.4320    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.1055    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    0.2536    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    0.5648    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945    0.5353   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075    0.8555   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    0.1791   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.1367   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.2483    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -1.5335    1.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.0537    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -1.3588    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.8487    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -1.1523    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    1.5621   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.7344   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    2.2502   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.9148   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    0.2822    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    0.8422    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5894    1.8274   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    0.1595   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.4162   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.6372    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.9926    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.7528    2.2238 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  5  2  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Glycitein                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13    3                                                       
CONECT   15   10   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0005781
HETATM    1  C1  UNL     1       4.676   1.316  -1.845  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.787   0.466  -0.719  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.664  -0.024  -0.067  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.383   0.284  -0.473  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.300  -0.228   0.206  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.005   0.072  -0.189  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.158   0.822  -1.184  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.099  -0.432   0.481  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.460  -0.105   0.049  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.419   0.254   0.993  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.702   0.565   0.620  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.094   0.535  -0.702  1.00  0.00           C  
HETATM   13  O3  UNL     1      -6.408   0.856  -1.069  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.143   0.179  -1.638  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.847  -0.137  -1.275  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.846  -1.248   1.563  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.378  -1.534   1.940  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.445  -1.054   1.302  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.722  -1.359   1.705  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.808  -0.849   1.027  1.00  0.00           C  
HETATM   21  O5  UNL     1       5.106  -1.152   1.428  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.673   1.562  -2.233  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.153   0.734  -2.641  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.122   2.250  -1.611  1.00  0.00           H  
HETATM   25  H4  UNL     1       2.212   0.915  -1.310  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.125   0.282   2.047  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.428   0.842   1.389  1.00  0.00           H  
HETATM   28  H7  UNL     1      -6.589   1.827  -1.276  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.467   0.159  -2.685  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.113  -0.416  -2.044  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.718  -1.637   2.080  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.881  -1.993   2.545  1.00  0.00           H  
HETATM   33  H12 UNL     1       5.313  -1.753   2.224  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   25
CONECT    5    6   18   18
CONECT    6    7    7    8
CONECT    8    9   16   16
CONECT    9   10   10   15
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   28
CONECT   14   15   15   29
CONECT   15   30
CONECT   16   17   31
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   32
CONECT   20   21
CONECT   21   33
END

HMDB0005781
     RDKit          3D
Glycitein
 33 35  0  0  0  0  0  0  0  0999 V2000
    4.6764    1.3155   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    0.4664   -0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -0.0241   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827    0.2836   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2277    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047    0.0720   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577    0.8216   -1.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -0.4320    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.1055    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194    0.2536    0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    0.5648    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945    0.5353   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075    0.8555   -1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    0.1791   -1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.1367   -1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.2483    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -1.5335    1.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.0537    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -1.3588    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.8487    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -1.1523    1.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732    1.5621   -2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.7344   -2.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    2.2502   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.9148   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    0.2822    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278    0.8422    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5894    1.8274   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    0.1595   -2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.4162   -2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181   -1.6372    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.9926    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -1.7528    2.2238 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20  3  1  0
 18  5  2  0
 15  9  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
 19 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,4'-Dihydroxy-6-methoxyisoflavone	ChEBI
7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one	ChEBI

Chemical Formula

C₁₆H₁₂O₅

Average Molecular Weight

284.267

Monoisotopic Molecular Weight

284.068473486

IUPAC Name

7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

Traditional Name

glycitein

CAS Registry Number

40957-83-3

SMILES

COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

DXYUAIFZCFRPTH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

methoxyisoflavone (CHEBI:34778 )
7-hydroxyisoflavone (CHEBI:34778 )
isoflavones (C14536 )
Isoflavonoids (C14536 )
Isoflavonoids (LMPK12050104 )

Ontology

Physiological effect

Health effect

Ileostomy (HMDB: HMDB0005781)

Disposition

Biological location

Cell membrane (HMDB: HMDB0005781)

Biofluid or Excreta

Blood (HMDB: HMDB0005781)
Urine (HMDB: HMDB0005781)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 17449595)

Excreta

Biofluid or Excreta

Urine (PMID: 17413104)
Feces (PMID: 25037050)

Cellular substructure

Membrane (HMDB: HMDB0005781)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005781)

Source

Exogenous

Food

Food (HMDB: HMDB0005781)

Herb and spice

Herb

Alfalfa (FooDB: FOOD00286)
Garlic (FooDB: FOOD00008)

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Nut

Fruit

Drupe

Apricot (FooDB: FOOD00144)

Berry

Other fruit

Date (FooDB: FOOD00135)

Citrus

Sweet orange (FooDB: FOOD00057)

Cereal and cereal product

Leavened bread

Wheat bread (FooDB: FOOD00808)
Multigrain bread (FooDB: FOOD00814)

Bread products

Other bread product (FooDB: FOOD00805)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Chickpea (FooDB: FOOD00047)
Common pea (FooDB: FOOD00141)

Other pulse

White lupine (FooDB: FOOD00403)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Animal origin

Bovine

Cattle (Beef, Veal) (FooDB: FOOD00495)

Dish

Ground meat

Sausage (FooDB: FOOD00652)

Other dish

Tex-mex cuisine

Chili (FooDB: FOOD00707)

Levantine cuisine

Hummus (FooDB: FOOD00845)

Berber cuisine

Couscous (FooDB: FOOD00740)

Fat and oil

Vegetable fat

Margarine-like spread (FooDB: FOOD00844)

Coffee and coffee product

Coffee

Confectionery

Dessert

Pastry (FooDB: FOOD00641)
Cake (FooDB: FOOD00636)

Milk and milk product

Fermented milk product

Yogurt (FooDB: FOOD00620)

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Egg

Eggs (FooDB: FOOD00619)

Aquatic origin

Fish product

Other fish product (FooDB: FOOD00665)

Fish

Thunnus (FooDB: FOOD00607)
Albacore tuna (FooDB: FOOD00514)

Beverage

Other beverage

Vegetable juice (FooDB: FOOD00822)

Nutritional beverage

Nutritional drink (FooDB: FOOD00754)

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Baking good

Sauce

Sauce (FooDB: FOOD00646)

Snack

Other snack food (FooDB: FOOD00639)
Snack bar (FooDB: FOOD00701)

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	547.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	542.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.570 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.056 g/L	ALOGPS
logP	3.35	ALOGPS
logP	2.57	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-4.8	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	28.81 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]+	166.44	31661259
DarkChem	[M-H]-	167.985	31661259
DeepCCS	[M+H]+	169.779	30932474
DeepCCS	[M-H]-	167.421	30932474
DeepCCS	[M-2H]-	200.498	30932474
DeepCCS	[M+Na]+	175.872	30932474
AllCCS	[M+H]+	164.7	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	168.2	32859911
AllCCS	[M+Na]+	169.3	32859911
AllCCS	[M-H]-	166.5	32859911
AllCCS	[M+Na-2H]-	165.8	32859911
AllCCS	[M+HCOO]-	165.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycitein	COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1	4148.8	Standard polar	33892256
Glycitein	COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1	2713.6	Standard non polar	33892256
Glycitein	COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1	3090.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycitein,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	3084.1	Semi standard non polar	33892256
Glycitein,1TMS,isomer #2	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	3120.4	Semi standard non polar	33892256
Glycitein,2TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O	2994.7	Semi standard non polar	33892256
Glycitein,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O	3304.0	Semi standard non polar	33892256
Glycitein,1TBDMS,isomer #2	COC1=CC2=C(C=C1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	3326.9	Semi standard non polar	33892256
Glycitein,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O	3481.4	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 - Glycitein GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0490000000-cc30c39cbf8812a52470	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycitein GC-MS (2 TMS) - 70eV, Positive	splash10-03kl-2319400000-b52790fd0e4c118732e2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycitein 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 - Glycitein ESI-TOF , Negative-QTOF	splash10-004i-0917700000-5933de30c7285a663ccc	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 10V, Negative-QTOF	splash10-004i-0917700000-5933de30c7285a663ccc	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 40V, Negative-QTOF	splash10-004i-0917700000-5933de30c7285a663ccc	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 50V, Negative-QTOF	splash10-004i-0917700000-5933de30c7285a663ccc	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 30V, Negative-QTOF	splash10-004i-0917700000-5933de30c7285a663ccc	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 20V, Negative-QTOF	splash10-004i-0917700000-5933de30c7285a663ccc	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF , Negative-QTOF	splash10-001i-0090000000-3c1554bc5dca3cdb3846	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 10V, Negative-QTOF	splash10-001i-0090000000-c245729822931344a4e0	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 40V, Negative-QTOF	splash10-0006-0190000000-4bba15c9cbb7f0e94476	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 50V, Negative-QTOF	splash10-03dr-0290000000-e787f91d19d0f32fa54d	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 30V, Negative-QTOF	splash10-00kf-0090000000-b4f8659a75bd5b274388	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein ESI-TOF 20V, Negative-QTOF	splash10-014i-0090000000-cea55aa49f539e7744bc	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein Linear Ion Trap , negative-QTOF	splash10-014i-0090000000-9ae584c03a7824f82138	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein Linear Ion Trap , negative-QTOF	splash10-014i-0090000000-92e54bd765723d3af49e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein Linear Ion Trap , negative-QTOF	splash10-014i-0090000000-3eeade515966dbcb917b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein Linear Ion Trap , negative-QTOF	splash10-014i-0090000000-fc59669d8cbcb52a7d59	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein LC-ESI-TOF , negative-QTOF	splash10-001i-0090000000-c245729822931344a4e0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein LC-ESI-TOF , negative-QTOF	splash10-0006-0190000000-4bba15c9cbb7f0e94476	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glycitein LC-ESI-TOF , negative-QTOF	splash10-03dr-0290000000-e787f91d19d0f32fa54d	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 10V, Positive-QTOF	splash10-000i-0090000000-e6e8c814b71d8dfa0a6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 20V, Positive-QTOF	splash10-000i-0090000000-42d7e0eacd38b165f3d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 40V, Positive-QTOF	splash10-014r-3690000000-6349cd68b441d933fb98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 10V, Negative-QTOF	splash10-001i-0090000000-4f72582d90c392e49bc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 20V, Negative-QTOF	splash10-001i-0090000000-377795ff9f7a10037681	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycitein 40V, Negative-QTOF	splash10-014i-0490000000-9c9c282bae409459e339	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0005 (0.00045- 0.00052) uM	Adult (>18 years old)	Male	Normal	17449595	details
Blood	Detected and Quantified	0.00045 (0.00042-0.0005) uM	Adult (>18 years old)	Female	Normal	17449595	details
Blood	Detected and Quantified	0.000352 uM	Adult (>18 years old)	Female	Normal	15159299	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Urine	Detected and Quantified	0.00640 +/- 0.0128 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9681530	details
Urine	Detected and Quantified	0.0128 +/- 0.0272 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9681530	details
Urine	Detected and Quantified	0.0224 +/- 0.0576 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9681530	details
Urine	Detected and Quantified	0.0320 +/- 0.0784 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9681530	details
Urine	Detected and Quantified	0.0384 +/- 0.0544 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9681530	details
Urine	Detected and Quantified	0.141 +/- 0.298 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	9681530	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23657156	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	11410004	details
Urine	Detected and Quantified	0.41 +/- 0.1 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	17413104	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	16920843	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	10952094	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	15506819	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	15113171	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	10527518	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	14698210	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	10509897	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	7662591	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 398	17499260	details
Urine	Detected and Quantified	0.0169 +/- 0.0335 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	18791925	details
Urine	Detected and Quantified	0.0231 +/- 0.0554 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	18791925	details
Urine	Detected and Quantified	0.00879 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	15159299	details
Urine	Detected and Quantified	0.106 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	22493748	details
Urine	Detected and Quantified	0.147 umol/mmol creatinine	Children (1-13 years old)	Female	Normal	20385037	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Urine	Detected and Quantified	0.67 +/- 0.26 umol/mmol creatinine	Adult (>18 years old)	Both	Soy consumption ( ileostomies)	17413104	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
Ileostomy
Walsh KR, Haak SJ, Bohn T, Tian Q, Schwartz SJ, Failla ML: Isoflavonoid glucosides are deconjugated and absorbed in the small intestine of human subjects with ileostomies. Am J Clin Nutr. 2007 Apr;85(4):1050-6. [PubMed:17413104 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Glycitein

METLIN ID

Not Available

PubChem Compound

5317750

PDB ID

Not Available

ChEBI ID

34778

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000470

Good Scents ID

rw1679411

References

Synthesis Reference

Lang'at-Thoruwa, Caroline; Song, Tong T.; Hu, Jiang; Simons, Andrean L.; Murphy, Patricia A. A Simple Synthesis of 7,4'-Dihydroxy-6-methoxyisoflavone, Glycitein, the Third Soybean Isoflavone. Journal of Natural Products (2003), 66(1), 149-151.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Sirtori CR, Bosisio R, Pazzucconi F, Bondioli A, Gatti E, Lovati MR, Murphy P: Soy milk with a high glycitein content does not reduce low-density lipoprotein cholesterolemia in type II hypercholesterolemic patients. Ann Nutr Metab. 2002;46(2):88-92. [PubMed:12011578 ]
Simons AL, Renouf M, Hendrich S, Murphy PA: Metabolism of glycitein (7,4'-dihydroxy-6-methoxy-isoflavone) by human gut microflora. J Agric Food Chem. 2005 Nov 2;53(22):8519-25. [PubMed:16248547 ]

Showing metabocard for Glycitein (HMDB0005781)

MOL for HMDB0005781 (Glycitein)

3D MOL for HMDB0005781 (Glycitein)

3D SDF for HMDB0005781 (Glycitein)

3D-SDF for HMDB0005781 (Glycitein)

PDB for HMDB0005781 (Glycitein)

3D PDB for HMDB0005781 (Glycitein)

SMILES for HMDB0005781 (Glycitein)

INCHI for HMDB0005781 (Glycitein)

Structure for HMDB0005781 (Glycitein)

3D Structure for HMDB0005781 (Glycitein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra