MiMeDB: Showing metabocard for Sakuranetin-4â€²-O-Î²-D-xylopyranoside (MMDBc0027648)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:20:38 UTC

Update Date

2025-10-07 16:07:45 UTC

Metabolite ID

MMDBc0027648

Metabolite Identification

Common Name

Sakuranetin-4â€²-O-Î²-D-xylopyranoside

Description

Sakuranetin-4â€²-O-Î²-D-xylopyranoside is a flavonoid glycoside, a chemical class known for its diverse biological activities. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119202D          

 35 38  0  0  1  0            999 V2000
    0.0000   -0.0000    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   -0.0000    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 20 26  1  6  0  0  0
 27  1  1  0  0  0  0
 27 12  1  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 29 11  1  0  0  0  0
 21 29  1  1  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 15 31  1  1  0  0  0
 32 16  1  0  0  0  0
 19 33  1  6  0  0  0
 20 34  1  1  0  0  0
 21 35  1  6  0  0  0
M  END


  Mrv1652305152119202D          

 35 38  0  0  1  0            999 V2000
    0.0000   -0.0000    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   -0.0000    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
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  2  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 20 26  1  6  0  0  0
 27  1  1  0  0  0  0
 27 12  1  0  0  0  0
 28  9  1  0  0  0  0
 28 21  1  0  0  0  0
 29 11  1  0  0  0  0
 21 29  1  1  0  0  0
 30 16  1  0  0  0  0
 30 17  1  0  0  0  0
 15 31  1  1  0  0  0
 32 16  1  0  0  0  0
 19 33  1  6  0  0  0
 20 34  1  1  0  0  0
 21 35  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0027648

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(OC2=CC=C(C=C2)C2([H])CC(=O)C3=C(O)C=C(OC)C=C3O2)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-27-12-6-13(22)18-14(23)8-16(30-17(18)7-12)10-2-4-11(5-3-10)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3/t15-,16?,19+,20-,21+/m1/s1

> <INCHI_KEY>
JFTIYFGZSUFCMZ-KXRVLXRMSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.223500328697675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.3432689549999999

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.234451659190219

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.690407669279573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985036382004

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
101.95400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  H   UNK     0      14.670  -8.470   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      13.337  -6.160   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      16.004  -6.160   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      14.670  -3.850   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   13                                                       
CONECT    7   12   17                                                       
CONECT    8   14   16                                                       
CONECT    9   15   28                                                       
CONECT   10    2    3   16                                                  
CONECT   11    4    5   29                                                  
CONECT   12    6    7   27                                                  
CONECT   13    6   18   22                                                  
CONECT   14    8   18   23                                                  
CONECT   15    9   19   24   31                                             
CONECT   16    8   10   30   32                                             
CONECT   17    7   18   30                                                  
CONECT   18   13   14   17                                                  
CONECT   19   15   20   25   33                                             
CONECT   20   19   21   26   34                                             
CONECT   21   20   28   29   35                                             
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27    1   12                                                       
CONECT   28    9   21                                                       
CONECT   29   11   21                                                       
CONECT   30   16   17                                                       
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

Synonyms

Value	Source
Sakuranetin-4'-O-b-D-xylopyranoside	Generator
Sakuranetin-4'-O-β-D-xylopyranoside	Generator

Molecular Formula

C₂₁H₂₂O₉

Average Mass

418.398

Monoisotopic Mass

418.126382288

IUPAC Name

5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CO[C@@]([H])(OC2=CC=C(C=C2)C2([H])CC(=O)C3=C(O)C=C(OC)C=C3O2)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C21H22O9/c1-27-12-6-13(22)18-14(23)8-16(30-17(18)7-12)10-2-4-11(5-3-10)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3/t15-,16?,19+,20-,21+/m1/s1

InChI Key

JFTIYFGZSUFCMZ-KXRVLXRMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
7-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
Flavan
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Chromane
Phenoxy compound
Aryl alkyl ketone
Aryl ketone
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	0.9	ALOGPS
logP	1.34	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.95 m³·mol⁻¹	ChemAxon
Polarizability	42.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	195.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	53.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	439.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	498.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	425.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	217.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2152.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	148.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	324.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	290.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	235.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	181.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	158.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	79.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	338.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	103.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	329.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1252.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	854.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_1	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3)OC2=C1	standard non polar	2025-10-23	1984.84
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_2	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C3)O2)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	889.087
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_3	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1	standard non polar	2025-10-23	1416.48
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_4	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1	standard non polar	2025-10-23	2270.34
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_5	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3)O2)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	3380.72
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_6	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1	standard non polar	2025-10-23	1959.1
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_7	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1	standard non polar	2025-10-23	2244.66
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_8	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)O2)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1450.27
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_9	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)O2)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1603.19
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_10	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1	standard non polar	2025-10-23	2591.0
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_11	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)O2)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	3292.31
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_12	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)O2)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	2858.09
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_13	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1	standard non polar	2025-10-23	2017.03
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_14	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)O2)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	2075.32
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_15	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)O2)C(O[Si](C)(C)C)=C1	standard non polar	2025-10-23	1535.47
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_1	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3)OC2=C1	standard polar	2025-10-23	3034.47
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_2	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C3)O2)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	2609.02
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_3	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1	standard polar	2025-10-23	2708.38
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_4	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1	standard polar	2025-10-23	2992.45
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_5	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)C=C3)O2)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	1653.21
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_6	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)OC2=C1	standard polar	2025-10-23	2207.24
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_7	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1	standard polar	2025-10-23	1372.04
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_8	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)O2)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	1273.85
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_9	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)O2)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	3162.95
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_10	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1	standard polar	2025-10-23	1805.78
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_11	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)C=C3)O2)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	2015.63
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_12	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)C=C3)O2)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	1748.36
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_13	COC1=CC(O)=C2C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)OC2=C1	standard polar	2025-10-23	810.891
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_14	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)O2)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	1416.7
Gas Chromatography	Sakuranetin-4â€²-O-Î²-D-xylopyranoside_TMS_15	COC1=CC2=C(C(=O)CC(C3=CC=C(O[C@@H]4OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)C=C3)O2)C(O[Si](C)(C)C)=C1	standard polar	2025-10-23	2146.24

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684106

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Sakuranetin-4â€²-O-Î²-D-xylopyranoside (MMDBc0027648)

MOL for #<Metabolite:0x00007fc9572d8048>

3D MOL for #<Metabolite:0x00007fc9572d8048>

3D SDF for #<Metabolite:0x00007fc9572d8048>

3D-SDF for #<Metabolite:0x00007fc9572d8048>

PDB for #<Metabolite:0x00007fc9572d8048>

3D PDB for #<Metabolite:0x00007fc9572d8048>

SMILES for #<Metabolite:0x00007fc9572d8048>

INCHI for #<Metabolite:0x00007fc9572d8048>

Structure for #<Metabolite:0x00007fc9572d8048>

3D Structure for #<Metabolite:0x00007fc9572d8048>