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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:49:03 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037566

Secondary Accession Numbers

HMDB37566

Metabolite Identification

Common Name

Wyomin

Description

Wyomin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Wyomin has been detected, but not quantified in, several different foods, such as barleys (Hordeum vulgare), breakfast cereal, cereals and cereal products, common wheats (Triticum aestivum), and wheats (Triticum). This could make wyomin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Wyomin.

Structure

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


  Mrv0541 05061309512D          

 53 58  0  0  0  0            999 V2000
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
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    0.7145   -0.4125    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
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 52 33  1  0  0  0  0
 53 18  1  0  0  0  0
 53 33  1  0  0  0  0
M  END

HMDB0037566
     RDKit          3D
Wyomin
 93 98  0  0  0  0  0  0  0  0999 V2000
    4.5000   -1.2592   -2.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END


  Mrv0541 05061309512D          

 53 58  0  0  0  0            999 V2000
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  5  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  0  0  0  0
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 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
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 43 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
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 47 30  1  0  0  0  0
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 48 32  1  0  0  0  0
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 50 14  1  0  0  0  0
 50 15  1  0  0  0  0
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 52 33  1  0  0  0  0
 53 18  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0037566

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-9-21(38)25(42)29(46)32(49-9)48-8-18-23(40)27(44)30(47)33(53-18)52-16-6-15-19(13(37)5-14(50-15)10-2-3-11(35)12(36)4-10)24(41)20(16)31-28(45)26(43)22(39)17(7-34)51-31/h2-6,9,17-18,21-23,25-36,38-47H,7-8H2,1H3

> <INCHI_KEY>
LHMSJZLSCNPWNJ-UHFFFAOYSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
73.4216294796379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-3.3461908653333325

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.796247029757328

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.987416483320698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
335.44000000000005

> <JCHEM_REFRACTIVITY>
171.0271000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037566
     RDKit          3D
Wyomin
 93 98  0  0  0  0  0  0  0  0999 V2000
    4.5000   -1.2592   -2.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.1784   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1266   -0.0797    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2541    1.0191   -0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2948    2.8365    2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    1.0944    1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.4815    3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433   -2.8729    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1614   -5.0167   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6421    0.8796    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2287   -3.2787   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921   -1.1919    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289   -0.5863   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973   -1.3885   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 15 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 30 11  1  0
 40 31  1  0
 27 13  2  0
 23 16  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  4 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  9 62  1  0
 12 63  1  0
 17 64  1  0
 18 65  1  0
 20 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  0
 29 70  1  0
 31 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 40 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3   10                                                       
CONECT    3    2   11                                                       
CONECT    4   10   12                                                       
CONECT    5   13   14                                                       
CONECT    6   15   16                                                       
CONECT    7   17   34                                                       
CONECT    8   18   48                                                       
CONECT    9    1   21   49                                                  
CONECT   10    2    4   14                                                  
CONECT   11    3   12   35                                                  
CONECT   12    4   11   36                                                  
CONECT   13    5   19   37                                                  
CONECT   14    5   10   50                                                  
CONECT   15    6   19   50                                                  
CONECT   16    6   20   52                                                  
CONECT   17    7   22   51                                                  
CONECT   18    8   23   53                                                  
CONECT   19   13   15   24                                                  
CONECT   20   16   24   31                                                  
CONECT   21    9   25   38                                                  
CONECT   22   17   26   39                                                  
CONECT   23   18   27   40                                                  
CONECT   24   19   20   41                                                  
CONECT   25   21   29   42                                                  
CONECT   26   22   28   43                                                  
CONECT   27   23   30   44                                                  
CONECT   28   26   31   45                                                  
CONECT   29   25   32   46                                                  
CONECT   30   27   33   47                                                  
CONECT   31   20   28   51                                                  
CONECT   32   29   48   49                                                  
CONECT   33   30   52   53                                                  
CONECT   34    7                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   25                                                            
CONECT   43   26                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48    8   32                                                       
CONECT   49    9   32                                                       
CONECT   50   14   15                                                       
CONECT   51   17   31                                                       
CONECT   52   16   33                                                       
CONECT   53   18   33                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0037566
HETATM    1  C1  UNL     1       4.500  -1.259  -2.463  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.909  -1.178  -0.999  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.017  -1.930  -0.270  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.407  -1.855   1.092  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.411  -2.045   1.927  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.841  -1.292   2.825  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.127  -0.080   2.323  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.187  -0.451   1.375  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.395   0.567   0.903  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.443   0.049  -0.074  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.746   0.341  -0.369  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.393   1.319   0.337  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.714   1.654   0.076  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.298   2.600   0.779  1.00  0.00           O  
HETATM   15  C10 UNL     1      -5.541   2.991   0.611  1.00  0.00           C  
HETATM   16  C11 UNL     1      -6.102   4.070   1.459  1.00  0.00           C  
HETATM   17  C12 UNL     1      -7.383   4.507   1.363  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.826   5.530   2.196  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.962   6.107   3.125  1.00  0.00           C  
HETATM   20  O6  UNL     1      -7.370   7.125   3.966  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.663   5.652   3.209  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.773   6.216   4.137  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.262   4.651   2.381  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.250   2.350  -0.370  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.693   1.344  -1.147  1.00  0.00           C  
HETATM   26  O8  UNL     1      -6.372   0.796  -2.021  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.381   0.979  -0.922  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.737  -0.016  -1.647  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.340  -0.699  -2.625  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.415  -0.348  -1.382  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.649  -1.367  -2.072  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.034  -2.185  -1.127  1.00  0.00           O  
HETATM   33  C23 UNL     1       0.206  -2.560  -1.642  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.753  -3.637  -0.735  1.00  0.00           C  
HETATM   35  O11 UNL     1      -0.105  -4.710  -0.719  1.00  0.00           O  
HETATM   36  C25 UNL     1       0.088  -3.018  -3.082  1.00  0.00           C  
HETATM   37  O12 UNL     1       0.785  -4.247  -3.149  1.00  0.00           O  
HETATM   38  C26 UNL     1      -1.344  -3.343  -3.447  1.00  0.00           C  
HETATM   39  O13 UNL     1      -1.406  -3.681  -4.773  1.00  0.00           O  
HETATM   40  C27 UNL     1      -2.301  -2.193  -3.098  1.00  0.00           C  
HETATM   41  O14 UNL     1      -2.509  -1.519  -4.322  1.00  0.00           O  
HETATM   42  C28 UNL     1       1.333   1.632   0.297  1.00  0.00           C  
HETATM   43  O15 UNL     1       2.254   1.019  -0.542  1.00  0.00           O  
HETATM   44  C29 UNL     1       2.092   2.242   1.451  1.00  0.00           C  
HETATM   45  O16 UNL     1       1.295   2.837   2.375  1.00  0.00           O  
HETATM   46  C30 UNL     1       2.956   1.094   2.000  1.00  0.00           C  
HETATM   47  O17 UNL     1       3.692   1.482   3.093  1.00  0.00           O  
HETATM   48  C31 UNL     1       5.543  -2.873   1.192  1.00  0.00           C  
HETATM   49  O18 UNL     1       5.954  -2.938   2.521  1.00  0.00           O  
HETATM   50  C32 UNL     1       6.682  -2.365   0.368  1.00  0.00           C  
HETATM   51  O19 UNL     1       7.615  -1.751   1.207  1.00  0.00           O  
HETATM   52  C33 UNL     1       6.338  -1.549  -0.822  1.00  0.00           C  
HETATM   53  O20 UNL     1       6.813  -2.107  -2.024  1.00  0.00           O  
HETATM   54  H1  UNL     1       4.246  -2.301  -2.732  1.00  0.00           H  
HETATM   55  H2  UNL     1       3.517  -0.706  -2.525  1.00  0.00           H  
HETATM   56  H3  UNL     1       5.224  -0.772  -3.107  1.00  0.00           H  
HETATM   57  H4  UNL     1       4.751  -0.094  -0.725  1.00  0.00           H  
HETATM   58  H5  UNL     1       4.903  -0.880   1.203  1.00  0.00           H  
HETATM   59  H6  UNL     1       3.522  -0.912   3.655  1.00  0.00           H  
HETATM   60  H7  UNL     1       2.113  -1.934   3.456  1.00  0.00           H  
HETATM   61  H8  UNL     1       1.447   0.301   3.205  1.00  0.00           H  
HETATM   62  H9  UNL     1      -0.132   1.127   1.713  1.00  0.00           H  
HETATM   63  H10 UNL     1      -1.867   1.868   1.136  1.00  0.00           H  
HETATM   64  H11 UNL     1      -8.069   4.072   0.649  1.00  0.00           H  
HETATM   65  H12 UNL     1      -8.830   5.924   2.172  1.00  0.00           H  
HETATM   66  H13 UNL     1      -8.311   7.452   3.904  1.00  0.00           H  
HETATM   67  H14 UNL     1      -3.843   5.852   4.162  1.00  0.00           H  
HETATM   68  H15 UNL     1      -4.231   4.296   2.454  1.00  0.00           H  
HETATM   69  H16 UNL     1      -7.295   2.645  -0.548  1.00  0.00           H  
HETATM   70  H17 UNL     1      -5.211  -0.700  -3.027  1.00  0.00           H  
HETATM   71  H18 UNL     1      -0.797  -0.824  -2.589  1.00  0.00           H  
HETATM   72  H19 UNL     1       0.939  -1.730  -1.623  1.00  0.00           H  
HETATM   73  H20 UNL     1       0.744  -3.191   0.293  1.00  0.00           H  
HETATM   74  H21 UNL     1       1.800  -3.881  -0.984  1.00  0.00           H  
HETATM   75  H22 UNL     1      -0.332  -5.003   0.194  1.00  0.00           H  
HETATM   76  H23 UNL     1       0.590  -2.354  -3.797  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.161  -5.017  -3.025  1.00  0.00           H  
HETATM   78  H25 UNL     1      -1.594  -4.253  -2.840  1.00  0.00           H  
HETATM   79  H26 UNL     1      -1.492  -4.658  -4.871  1.00  0.00           H  
HETATM   80  H27 UNL     1      -3.226  -2.709  -2.779  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.723  -1.604  -4.920  1.00  0.00           H  
HETATM   82  H29 UNL     1       0.744   2.432  -0.197  1.00  0.00           H  
HETATM   83  H30 UNL     1       2.022   1.173  -1.506  1.00  0.00           H  
HETATM   84  H31 UNL     1       2.833   2.969   1.010  1.00  0.00           H  
HETATM   85  H32 UNL     1       0.951   2.228   3.036  1.00  0.00           H  
HETATM   86  H33 UNL     1       3.642   0.880   1.166  1.00  0.00           H  
HETATM   87  H34 UNL     1       3.101   2.004   3.713  1.00  0.00           H  
HETATM   88  H35 UNL     1       5.233  -3.856   0.797  1.00  0.00           H  
HETATM   89  H36 UNL     1       6.843  -3.359   2.621  1.00  0.00           H  
HETATM   90  H37 UNL     1       7.229  -3.279  -0.024  1.00  0.00           H  
HETATM   91  H38 UNL     1       7.192  -1.192   1.889  1.00  0.00           H  
HETATM   92  H39 UNL     1       6.929  -0.586  -0.725  1.00  0.00           H  
HETATM   93  H40 UNL     1       7.097  -1.388  -2.630  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   59   60
CONECT    7    8   46   61
CONECT    8    9
CONECT    9   10   42   62
CONECT   10   11
CONECT   11   12   12   30
CONECT   12   13   63
CONECT   13   14   27   27
CONECT   14   15
CONECT   15   16   24   24
CONECT   16   17   17   23
CONECT   17   18   64
CONECT   18   19   19   65
CONECT   19   20   21
CONECT   20   66
CONECT   21   22   23   23
CONECT   22   67
CONECT   23   68
CONECT   24   25   69
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   70
CONECT   30   31
CONECT   31   32   40   71
CONECT   32   33
CONECT   33   34   36   72
CONECT   34   35   73   74
CONECT   35   75
CONECT   36   37   38   76
CONECT   37   77
CONECT   38   39   40   78
CONECT   39   79
CONECT   40   41   80
CONECT   41   81
CONECT   42   43   44   82
CONECT   43   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0037566
     RDKit          3D
Wyomin
 93 98  0  0  0  0  0  0  0  0999 V2000
    4.5000   -1.2592   -2.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -1.1784   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -1.9302   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.8546    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -2.0446    1.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -1.2920    2.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.0797    2.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -0.4510    1.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    0.5665    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    0.0490   -0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    0.3408   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    1.3188    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142    1.6544    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980    2.6002    0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414    2.9914    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1017    4.0700    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3829    4.5066    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8255    5.5302    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9618    6.1074    3.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3703    7.1251    3.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    5.6518    3.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    6.2160    4.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    4.6506    2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2496    2.3499   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6930    1.3439   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3721    0.7958   -2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811    0.9793   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372   -0.0159   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403   -0.6987   -2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -0.3482   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -1.3672   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -2.1851   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.5595   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534   -3.6366   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -4.7099   -0.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -3.0175   -3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -4.2471   -3.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -3.3425   -3.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -3.6812   -4.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -2.1930   -3.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -1.5194   -4.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.6321    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    1.0191   -0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    2.2421    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    2.8365    2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    1.0944    1.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.4815    3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433   -2.8729    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -2.9376    2.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -2.3654    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147   -1.7513    1.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -1.5489   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130   -2.1068   -2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -2.3009   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.7062   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -0.7717   -3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509   -0.0938   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5219   -0.9123    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.9336    3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.3011    3.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    1.1269    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    1.8682    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0690    4.0725    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8300    5.9238    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3110    7.4520    3.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8425    5.8517    4.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306    4.2964    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2953    2.6447   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -0.6995   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.8241   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -1.7305   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -3.1906    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -3.8815   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -5.0029    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902   -2.3544   -3.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -5.0167   -3.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -4.2526   -2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917   -4.6581   -4.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -2.7089   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.6044   -4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    2.4321   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216    1.1732   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    2.9691    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    2.2280    3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.8796    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    2.0044    3.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -3.8557    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429   -3.3590    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287   -3.2787   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921   -1.1919    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9289   -0.5863   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973   -1.3885   -2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  9 10  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isoorientin 7-rutinoside	HMDB

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

35450-87-4

SMILES

CC1OC(OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O20/c1-9-21(38)25(42)29(46)32(49-9)48-8-18-23(40)27(44)30(47)33(53-18)52-16-6-15-19(13(37)5-14(50-15)10-2-3-11(35)12(36)4-10)24(41)20(16)31-28(45)26(43)22(39)17(7-34)51-31/h2-6,9,17-18,21-23,25-36,38-47H,7-8H2,1H3

InChI Key

LHMSJZLSCNPWNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Flavonoid c-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavone
5-hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037566)
Cytoplasm (HMDB: HMDB0037566)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037566)

Source

Exogenous

Food

Food (HMDB: HMDB0037566)

Cereal and cereal product

Cereal

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0037566)
Poaceae (HMDB: HMDB0037566)

Not Available

Nutrient (HMDB: HMDB0037566)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.7 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-3.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	335.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.03 m³·mol⁻¹	ChemAxon
Polarizability	73.42 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	257.423	30932474
DeepCCS	[M-H]-	255.598	30932474
DeepCCS	[M-2H]-	289.127	30932474
DeepCCS	[M+Na]+	263.029	30932474
AllCCS	[M+H]+	256.4	32859911
AllCCS	[M+H-H2O]+	256.0	32859911
AllCCS	[M+NH4]+	256.8	32859911
AllCCS	[M+Na]+	256.9	32859911
AllCCS	[M-H]-	260.0	32859911
AllCCS	[M+Na-2H]-	264.2	32859911
AllCCS	[M+HCOO]-	268.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Wyomin	CC1OC(OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6047.2	Standard polar	33892256
Wyomin	CC1OC(OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5911.2	Standard non polar	33892256
Wyomin	CC1OC(OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	7029.4	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 - Wyomin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Wyomin GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 10V, Positive-QTOF	splash10-053b-0100910700-008c81f428d8c20810f2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 20V, Positive-QTOF	splash10-001j-0200910000-a0d5e505c8d074b400fc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 40V, Positive-QTOF	splash10-00l2-2627902100-877b0940dadee11ee310	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 10V, Negative-QTOF	splash10-0a4j-3311503900-2f0e63b5738c0c74f061	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 20V, Negative-QTOF	splash10-0002-6904712400-481fc2e2b4925a18c1fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 40V, Negative-QTOF	splash10-0002-5314900000-ff128fcd7827679f4844	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 10V, Positive-QTOF	splash10-052b-0000900400-2af7d114a4c9ab2ae6b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 20V, Positive-QTOF	splash10-03dk-0000909100-3b98d43f8488b7efe037	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 40V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 10V, Negative-QTOF	splash10-0a4i-0000001900-9f41611c07227462d692	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 20V, Negative-QTOF	splash10-0a4i-0000507900-22632ef4779964aa7811	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Wyomin 40V, Negative-QTOF	splash10-0002-0000900100-d6aeaaa1369a3ad93ceb	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016651

KNApSAcK ID

C00006315

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

74977595

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Wyomin (HMDB0037566)

MOL for HMDB0037566 (Wyomin)

3D MOL for HMDB0037566 (Wyomin)

3D SDF for HMDB0037566 (Wyomin)

3D-SDF for HMDB0037566 (Wyomin)

PDB for HMDB0037566 (Wyomin)

3D PDB for HMDB0037566 (Wyomin)

SMILES for HMDB0037566 (Wyomin)

INCHI for HMDB0037566 (Wyomin)

Structure for HMDB0037566 (Wyomin)

3D Structure for HMDB0037566 (Wyomin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra