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Showing metabocard for 6''-O-Acetylglycitin (HMDB0039489)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:58:14 UTC
Update Date2022-03-07 02:56:13 UTC
HMDB IDHMDB0039489
Secondary Accession Numbers
  • HMDB39489
Metabolite Identification
Common Name6''-O-Acetylglycitin
Description6''-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 found, on average, in the highest concentration within a few different foods, such as soy beans (Glycine max), other soy product, and soy milk and in a lower concentration in tofu, soy yogurt, 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. 6''-O-Acetylglycitin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 6''-O-Acetylglycitin.
Structure
Data?1563863385
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039489 (6''-O-Acetylglycitin)


  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
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    2.1903   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
Download

3D MOL for HMDB0039489 (6''-O-Acetylglycitin)

HMDB0039489
     RDKit          3D
6''-O-Acetylglycitin
 59 62  0  0  0  0  0  0  0  0999 V2000
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    4.4189    0.4561   -0.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
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 35 59  1  0
M  END
Download

3D SDF for HMDB0039489 (6''-O-Acetylglycitin)


  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
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M  END
> <DATABASE_ID>
HMDB0039489

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0039489 (6''-O-Acetylglycitin)

HMDB0039489
     RDKit          3D
6''-O-Acetylglycitin
 59 62  0  0  0  0  0  0  0  0999 V2000
   -0.2572   -1.2780    3.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -0.9937    2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.6346    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.5297    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053   -0.1760    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -0.0735    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -0.3104    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    0.2806   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767    0.4019   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1402    1.0520    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5027    1.1837    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3626    0.6539    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7256    0.8004    0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8106    0.0018   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4482   -0.1306   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535    0.5326   -1.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.4359   -1.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276    0.0963   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -0.0033   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.3633   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -0.4518   -0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -0.5752   -0.2655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170    0.5927   -0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    0.4561   -0.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1519    1.7714   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    1.5860    0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    2.6167   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8128    2.4893    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    3.7008   -0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -0.6238   -0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4147   -0.7728   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -1.9016   -0.7808 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9402   -2.9756   -1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -1.6564   -1.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2639   -2.8465   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -0.5890    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -1.1303    4.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -2.3413    3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -0.7309    2.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4504    1.4626    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9023    1.6987    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4318    0.4605   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4820   -0.4186   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0003   -0.6365   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471    0.8194   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.2081   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.8785    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    0.1565    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.5997    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.9885   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8007    1.7298    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4991    2.1992   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0705    3.4524    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.4068   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656   -1.7297   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -2.0725    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -3.7592   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.2321   -2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -3.2055   -1.9981 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
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 24 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 20  3  1  0
 34 22  1  0
 18  5  2  0
 15  9  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 22 47  1  1
 24 48  1  1
 25 49  1  0
 25 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
 30 54  1  6
 31 55  1  0
 32 56  1  1
 33 57  1  0
 34 58  1  6
 35 59  1  0
M  END
Download

PDB for HMDB0039489 (6''-O-Acetylglycitin)

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
Download

3D PDB for HMDB0039489 (6''-O-Acetylglycitin)

COMPND    HMDB0039489
HETATM    1  C1  UNL     1      -0.257  -1.278   3.596  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.169  -0.994   2.301  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.696  -0.635   1.265  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.047  -0.530   1.426  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.905  -0.176   0.410  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.270  -0.073   0.588  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.759  -0.310   1.716  1.00  0.00           O  
HETATM    8  C6  UNL     1      -5.134   0.281  -0.427  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.577   0.402  -0.284  1.00  0.00           C  
HETATM   10  C8  UNL     1      -7.140   1.052   0.795  1.00  0.00           C  
HETATM   11  C9  UNL     1      -8.503   1.184   0.958  1.00  0.00           C  
HETATM   12  C10 UNL     1      -9.363   0.654   0.021  1.00  0.00           C  
HETATM   13  O3  UNL     1     -10.726   0.800   0.209  1.00  0.00           O  
HETATM   14  C11 UNL     1      -8.811   0.002  -1.062  1.00  0.00           C  
HETATM   15  C12 UNL     1      -7.448  -0.131  -1.226  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.554   0.533  -1.653  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.251   0.436  -1.827  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.428   0.096  -0.852  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.076  -0.003  -1.035  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.173  -0.363  -0.013  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.101  -0.452  -0.204  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.388  -0.575  -0.266  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.117   0.593  -0.650  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.419   0.456  -0.202  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.152   1.771  -0.453  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.481   1.586   0.023  1.00  0.00           O  
HETATM   27  C20 UNL     1       7.403   2.617  -0.066  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.813   2.489   0.414  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.988   3.701  -0.587  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.150  -0.624  -0.999  1.00  0.00           C  
HETATM   31  O9  UNL     1       6.415  -0.773  -0.486  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.381  -1.902  -0.781  1.00  0.00           C  
HETATM   33  O10 UNL     1       4.940  -2.976  -1.453  1.00  0.00           O  
HETATM   34  C24 UNL     1       2.946  -1.656  -1.195  1.00  0.00           C  
HETATM   35  O11 UNL     1       2.264  -2.846  -1.078  1.00  0.00           O  
HETATM   36  H1  UNL     1      -1.067  -0.589   3.943  1.00  0.00           H  
HETATM   37  H2  UNL     1       0.603  -1.130   4.300  1.00  0.00           H  
HETATM   38  H3  UNL     1      -0.550  -2.341   3.704  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.491  -0.731   2.398  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.450   1.463   1.522  1.00  0.00           H  
HETATM   41  H6  UNL     1      -8.902   1.699   1.815  1.00  0.00           H  
HETATM   42  H7  UNL     1     -11.432   0.461  -0.399  1.00  0.00           H  
HETATM   43  H8  UNL     1      -9.482  -0.419  -1.807  1.00  0.00           H  
HETATM   44  H9  UNL     1      -7.000  -0.637  -2.066  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.147   0.819  -2.520  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.683   0.208  -2.024  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.823  -0.878   0.750  1.00  0.00           H  
HETATM   48  H13 UNL     1       4.477   0.156   0.855  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.641   2.600   0.062  1.00  0.00           H  
HETATM   50  H15 UNL     1       5.179   1.988  -1.530  1.00  0.00           H  
HETATM   51  H16 UNL     1       8.801   1.730   1.224  1.00  0.00           H  
HETATM   52  H17 UNL     1       9.499   2.199  -0.390  1.00  0.00           H  
HETATM   53  H18 UNL     1       9.070   3.452   0.900  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.135  -0.407  -2.083  1.00  0.00           H  
HETATM   55  H20 UNL     1       6.666  -1.730  -0.443  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.355  -2.072   0.325  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.922  -3.759  -0.855  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.955  -1.232  -2.212  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.070  -3.205  -1.998  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   39
CONECT    5    6   18   18
CONECT    6    7    7    8
CONECT    8    9   16   16
CONECT    9   10   10   15
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   14
CONECT   13   42
CONECT   14   15   15   43
CONECT   15   44
CONECT   16   17   45
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   46
CONECT   20   21
CONECT   21   22
CONECT   22   23   34   47
CONECT   23   24
CONECT   24   25   30   48
CONECT   25   26   49   50
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   51   52   53
CONECT   30   31   32   54
CONECT   31   55
CONECT   32   33   34   56
CONECT   33   57
CONECT   34   35   58
CONECT   35   59
END
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SMILES for HMDB0039489 (6''-O-Acetylglycitin)

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
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INCHI for HMDB0039489 (6''-O-Acetylglycitin)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7,4'-Dihydroxy-6-methoxyisoflavone 7-O-(6''-acetylglucoside)ChEBI
AcetylglycitinChEBI
Glycitein 6''-O-acetylglucosideChEBI
Glycitein 7-(6-O-acetyl-beta-D-glucopyranoside)ChEBI
Glycitein 7-O-beta-D-(6''-O-acetyl)glucopyranosideChEBI
Glycitein 7-O-beta-D-(6''-O-acetyl)glucosideChEBI
Glycitin 6''-O-acetateChEBI
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)glucopyranosideGenerator
Glycitein 7-O-β-D-(6''-O-acetyl)glucopyranosideGenerator
Glycitein 7-O-b-D-(6''-O-acetyl)glucosideGenerator
Glycitein 7-O-β-D-(6''-O-acetyl)glucosideGenerator
Glycitin 6''-O-acetic acidGenerator
6''-O-AcetylglycitinChEBI
Glycitein 7-(6-O-acetyl-b-D-glucoside)Generator
Glycitein 7-(6-O-acetyl-β-D-glucoside)Generator
Chemical FormulaC24H24O11
Average Molecular Weight488.4408
Monoisotopic Molecular Weight488.13186161
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 Number134859-96-4
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 KeyDUBPGEJGGVZKDD-PFKOEMKTSA-N
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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavonoid O-glycosides
Direct ParentIsoflavonoid 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point155 - 157 °CNot Available
Boiling Point741.55 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility558.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.953 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP1.41ALOGPS
logP0.75ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.96ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area161.21 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity117.46 m³·mol⁻¹ChemAxon
Polarizability48.5 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+213.79331661259
DarkChem[M-H]-208.41231661259
DeepCCS[M+H]+199.07630932474
DeepCCS[M-H]-197.05230932474
DeepCCS[M-2H]-230.29130932474
DeepCCS[M+Na]+204.81730932474
AllCCS[M+H]+212.732859911
AllCCS[M+H-H2O]+210.632859911
AllCCS[M+NH4]+214.532859911
AllCCS[M+Na]+215.032859911
AllCCS[M-H]-209.232859911
AllCCS[M+Na-2H]-210.232859911
AllCCS[M+HCOO]-211.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6''-O-AcetylglycitinCOC1=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]1O5592.6Standard polar33892256
6''-O-AcetylglycitinCOC1=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]1O3907.8Standard non polar33892256
6''-O-AcetylglycitinCOC1=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]1O4624.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6''-O-Acetylglycitin,1TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4101.1Semi standard non polar33892256
6''-O-Acetylglycitin,1TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4078.3Semi standard non polar33892256
6''-O-Acetylglycitin,1TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4057.2Semi standard non polar33892256
6''-O-Acetylglycitin,1TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4075.7Semi standard non polar33892256
6''-O-Acetylglycitin,2TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4026.9Semi standard non polar33892256
6''-O-Acetylglycitin,2TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4001.6Semi standard non polar33892256
6''-O-Acetylglycitin,2TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4013.1Semi standard non polar33892256
6''-O-Acetylglycitin,2TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O3983.6Semi standard non polar33892256
6''-O-Acetylglycitin,2TMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4003.9Semi standard non polar33892256
6''-O-Acetylglycitin,2TMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O3978.0Semi standard non polar33892256
6''-O-Acetylglycitin,3TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O3979.1Semi standard non polar33892256
6''-O-Acetylglycitin,3TMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O3991.8Semi standard non polar33892256
6''-O-Acetylglycitin,3TMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O3965.8Semi standard non polar33892256
6''-O-Acetylglycitin,3TMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O3988.5Semi standard non polar33892256
6''-O-Acetylglycitin,4TMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C)C=C1)C2=O4001.1Semi standard non polar33892256
6''-O-Acetylglycitin,1TBDMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4345.0Semi standard non polar33892256
6''-O-Acetylglycitin,1TBDMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4323.2Semi standard non polar33892256
6''-O-Acetylglycitin,1TBDMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4302.1Semi standard non polar33892256
6''-O-Acetylglycitin,1TBDMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4322.1Semi standard non polar33892256
6''-O-Acetylglycitin,2TBDMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4509.2Semi standard non polar33892256
6''-O-Acetylglycitin,2TBDMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4487.5Semi standard non polar33892256
6''-O-Acetylglycitin,2TBDMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4510.9Semi standard non polar33892256
6''-O-Acetylglycitin,2TBDMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O)C=C1)C2=O4437.2Semi standard non polar33892256
6''-O-Acetylglycitin,2TBDMS,isomer #5COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4466.8Semi standard non polar33892256
6''-O-Acetylglycitin,2TBDMS,isomer #6COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4434.3Semi standard non polar33892256
6''-O-Acetylglycitin,3TBDMS,isomer #1COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4647.2Semi standard non polar33892256
6''-O-Acetylglycitin,3TBDMS,isomer #2COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4669.4Semi standard non polar33892256
6''-O-Acetylglycitin,3TBDMS,isomer #3COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C2=O4639.5Semi standard non polar33892256
6''-O-Acetylglycitin,3TBDMS,isomer #4COC1=CC2=C(C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)OC=C(C1=CC=C(O)C=C1)C2=O4619.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Acetylglycitin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abc-6323900000-1087024aa60fb94fecc52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Acetylglycitin GC-MS (2 TMS) - 70eV, Positivesplash10-066r-9431048000-e74ad95ef5db8191d8342017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6''-O-Acetylglycitin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 10V, Positive-QTOFsplash10-000i-1080900000-b4cb6f070b27956e627d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 20V, Positive-QTOFsplash10-000i-0090100000-2060d8610dbcd0df2e0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 40V, Positive-QTOFsplash10-014r-2190000000-68f0eddd5ed04ef676542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 10V, Negative-QTOFsplash10-0a5i-9140600000-25c6a64b4fd889c8ed382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 20V, Negative-QTOFsplash10-0a59-9070200000-69a3ab4d3fe827ae5c812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 40V, Negative-QTOFsplash10-0apl-6090000000-87aed3525c506d8146602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 10V, Negative-QTOFsplash10-000i-1030900000-1e38919b0e50521cb1472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 20V, Negative-QTOFsplash10-0aor-8172900000-630c979d56ee07dd3e082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 40V, Negative-QTOFsplash10-014i-4190100000-670e3b601bdc4250844b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 10V, Positive-QTOFsplash10-000i-0090300000-c8daba976d7d508eda272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 20V, Positive-QTOFsplash10-000i-0290000000-d19fdd20f3f4cdbe9c622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6''-O-Acetylglycitin 40V, Positive-QTOFsplash10-001u-6591200000-78ce10efb76851ee0a172021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound ID406
FooDB IDFDB019095
KNApSAcK IDC00019122
Chemspider ID8403585
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10228095
PDB IDNot Available
ChEBI ID133348
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1681041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .