NP-MRD: Showing NP-Card for 6''-Acetylglycitin (NP0049428)

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Record Information

Version

1.0

Created at

2022-03-17 21:12:24 UTC

Updated at

2022-03-17 21:12:24 UTC

NP-MRD ID

NP0049428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6''-Acetylglycitin

Description

6''-O-Acetylglycitin, also known as glycitin 6''-O-acetate, belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 6''-O-Acetylglycitin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 6''-O-Acetylglycitin is found, on average, in the highest concentration within a few different foods, such as soy beans, other soy products, and soy milks and in a lower concentration in soy sauces, tofus, and miso. 6''-O-Acetylglycitin has also been detected, but not quantified in, pulses. This could make 6''-O-acetylglycitin a potential biomarker for the consumption of these foods. It was first documented in 1998 (PMID: 9848519). A glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety (PMID: 11879011) (PMID: 16038195) (PMID: 18729453) (PMID: 19256558) (PMID: 21614173) (PMID: 22980879).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241219112D          

 35 38  0  0  0  0            999 V2000
    1.4758   -6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -6.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -9.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -9.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4771   -9.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -8.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0468   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6677   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6677   -5.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0468   -6.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0468   -6.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -6.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -4.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -3.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -3.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -3.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 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
 12 16  1  0  0  0  0
  8 17  2  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 22 31  1  1  0  0  0
 31 34  1  0  0  0  0
  2 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END


  Mrv0541 02241219112D          

 35 38  0  0  0  0            999 V2000
    1.4758   -6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -6.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -9.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -9.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4771   -9.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -8.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0468   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6677   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6677   -5.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0468   -6.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0468   -6.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -6.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -4.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -3.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -3.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -3.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 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
 12 16  1  0  0  0  0
  8 17  2  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 22 31  1  1  0  0  0
 31 34  1  0  0  0  0
  2 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

> <INCHI_KEY>
DUBPGEJGGVZKDD-PFKOEMKTSA-N

> <FORMULA>
C24H24O11

> <MOLECULAR_WEIGHT>
488.4408

> <EXACT_MASS>
488.13186161

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.49546787877854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.7458237626666666

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201805969901248

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.962557619842922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102835136934

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
117.46109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.755 -12.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.421 -13.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.421 -15.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.755 -16.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.089 -15.273   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.089 -13.733   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.422 -12.963   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.422 -16.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.756 -15.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.756 -13.733   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090 -16.043   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.423 -15.273   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090 -17.583   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.423 -18.353   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.757 -17.583   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.757 -16.043   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.422 -17.583   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.091 -18.353   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.088 -16.043   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.088 -17.583   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.421 -10.653   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.421  -9.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.087  -8.343   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.246  -9.113   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.246 -10.653   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.087 -11.423   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.087 -12.963   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.580 -11.423   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.580  -8.343   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.087  -6.803   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.755  -8.343   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.089  -4.493   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.089  -6.033   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.755  -6.803   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.422  -6.803   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    7                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   16                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   12                                                       
CONECT   17    8                                                            
CONECT   18   15                                                            
CONECT   19    3   20                                                       
CONECT   20   19                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26    2                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22   34                                                       
CONECT   32   33                                                            
CONECT   33   32   34   35                                                  
CONECT   34   31   33                                                       
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Value	Source
7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside)	ChEBI
Acetylglycitin	ChEBI
Glycitein 6''-O-acetylglucoside	ChEBI
Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside)	ChEBI
Glycitein 7-O-beta-D-(6''-O-acetyl)glucopyranoside	ChEBI
Glycitein 7-O-beta-D-(6''-O-acetyl)glucoside	ChEBI
Glycitin 6''-O-acetate	ChEBI
Glycitein 7-(6-O-acetyl-b-D-glucopyranoside)	Generator
Glycitein 7-(6-O-acetyl-β-D-glucopyranoside)	Generator
Glycitein 7-O-b-D-(6''-O-acetyl)glucopyranoside	Generator
Glycitein 7-O-β-D-(6''-O-acetyl)glucopyranoside	Generator
Glycitein 7-O-b-D-(6''-O-acetyl)glucoside	Generator
Glycitein 7-O-β-D-(6''-O-acetyl)glucoside	Generator
Glycitin 6''-O-acetic acid	Generator
6''-O-Acetylglycitin	ChEBI
Glycitein 7-(6-O-acetyl-b-D-glucoside)	Generator
Glycitein 7-(6-O-acetyl-β-D-glucoside)	Generator

Chemical Formula

C₂₄H₂₄O₁₁

Average Mass

488.4408 Da

Monoisotopic Mass

488.13186 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

134859-96-4

SMILES

COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1

InChI Key

DUBPGEJGGVZKDD-PFKOEMKTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycine max	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.41	ALOGPS
logP	0.75	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.46 m³·mol⁻¹	ChemAxon
Polarizability	48.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0039489

DrugBank ID

Not Available

Phenol Explorer Compound ID

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10228095

PDB ID

Not Available

ChEBI ID

133348

Good Scents ID

Not Available

References

General References

Wiseman H, Casey K, Clarke DB, Barnes KA, Bowey E: Isoflavone aglycon and glucoconjugate content of high- and low-soy U.K. foods used in nutritional studies. J Agric Food Chem. 2002 Mar 13;50(6):1404-10. doi: 10.1021/jf011243t. [PubMed:11879011 ]
Chen LJ, Zhao X, Plummer S, Tang J, Games DE: Quantitative determination and structural characterization of isoflavones in nutrition supplements by liquid chromatography-mass spectrometry. J Chromatogr A. 2005 Jul 29;1082(1):60-70. doi: 10.1016/j.chroma.2005.03.066. [PubMed:16038195 ]
Xu B, Chang SK: Antioxidant capacity of seed coat, dehulled bean, and whole black soybeans in relation to their distributions of total phenolics, phenolic acids, anthocyanins, and isoflavones. J Agric Food Chem. 2008 Sep 24;56(18):8365-73. doi: 10.1021/jf801196d. Epub 2008 Aug 27. [PubMed:18729453 ]
Huang RY, Chou CC: Stability of isoflavone isomers in steamed black soybeans and black soybean koji stored under different conditions. J Agric Food Chem. 2009 Mar 11;57(5):1927-32. doi: 10.1021/jf803702x. [PubMed:19256558 ]
Huang CC, Hsu BY, Wu NL, Tsui WH, Lin TJ, Su CC, Hung CF: Anti-photoaging effects of soy isoflavone extract (aglycone and acetylglucoside form) from soybean cake. Int J Mol Sci. 2010;11(12):4782-95. doi: 10.3390/ijms11124782. Epub 2010 Nov 24. [PubMed:21614173 ]
Toro-Funes N, Odriozola-Serrano I, Bosch-Fuste J, Latorre-Moratalla ML, Veciana-Nogues MT, Izquierdo-Pulido M, Vidal-Carou MC: Fast simultaneous determination of free and conjugated isoflavones in soy milk by UHPLC-UV. Food Chem. 2012 Dec 15;135(4):2832-8. doi: 10.1016/j.foodchem.2012.06.011. Epub 2012 Jun 26. [PubMed:22980879 ]
Song T, Barua K, Buseman G, Murphy PA: Soy isoflavone analysis: quality control and a new internal standard. Am J Clin Nutr. 1998 Dec;68(6 Suppl):1474S-1479S. doi: 10.1093/ajcn/68.6.1474S. [PubMed:9848519 ]

Showing NP-Card for 6''-Acetylglycitin (NP0049428)

MOL for NP0049428 (6''-Acetylglycitin)

3D MOL for NP0049428 (6''-Acetylglycitin)

3D SDF for NP0049428 (6''-Acetylglycitin)

3D-SDF for NP0049428 (6''-Acetylglycitin)

PDB for NP0049428 (6''-Acetylglycitin)

3D PDB for NP0049428 (6''-Acetylglycitin)

SMILES for NP0049428 (6''-Acetylglycitin)

INCHI for NP0049428 (6''-Acetylglycitin)

Structure for NP0049428 (6''-Acetylglycitin)

3D Structure for NP0049428 (6''-Acetylglycitin)