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Showing metabocard for b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose (HMDB0039729)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:16:06 UTC
Update Date2022-03-07 02:56:19 UTC
HMDB IDHMDB0039729
Secondary Accession Numbers
  • HMDB39729
Metabolite Identification
Common Nameb-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose
Descriptionb-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose has been detected, but not quantified in, several different foods, such as herbs and spices, black tea, teas (Camellia sinensis), red tea, and root vegetables. This could make b-D-glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose.
Structure
Data?1563863428
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039729 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)


  Mrv0541 05061311212D          

 69 74  0  0  0  0            999 V2000
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M  END
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3D MOL for HMDB0039729 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

HMDB0039729
     RDKit          3D
b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyran...
123128  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0039729 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)


  Mrv0541 05061311212D          

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M  END
> <DATABASE_ID>
HMDB0039729

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(O)C(OC2OC(C(OC3OC(C)C(O)C(O)C3OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3O)C(O)=O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)

> <INCHI_KEY>
GIFHBZRJNAUTFG-UHFFFAOYSA-N

> <FORMULA>
C36H54O33

> <MOLECULAR_WEIGHT>
1014.7942

> <EXACT_MASS>
1014.254734254

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
90.64434519633988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[3-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-8.411799361

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.8741941993821936

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4280778601451094

> <JCHEM_PKA_STRONGEST_BASIC>
-4.399221710820789

> <JCHEM_POLAR_SURFACE_AREA>
533.9500000000002

> <JCHEM_REFRACTIVITY>
194.37210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[3-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039729 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

HMDB0039729
     RDKit          3D
b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyran...
123128  0  0  0  0  0  0  0  0999 V2000
   -6.4690   -6.4554    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -5.5165    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -5.4538    1.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -4.6630    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -5.2136    0.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0318   -2.2526    1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039729 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

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  O   UNK     0      -9.361   1.792   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.361   0.252   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.027  -0.518   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.693   0.252   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0     -10.694  -2.058   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.694  -0.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.028   0.252   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.361  -4.368   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.361  -2.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.027  -2.058   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.693  -2.828   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.360  -2.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.026  -2.828   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.026  -4.368   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.360   2.562   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.692   2.562   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.026   1.792   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.026   0.252   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.360  -0.518   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.976  -2.828   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.643  -2.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.309  -2.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.309  -4.368   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.025  -2.058   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.025  -0.518   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.358   0.252   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.692  -0.518   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.692  -2.058   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.358  -2.828   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.358  -4.368   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.692  -5.138   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.645   7.182   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.311   4.872   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.311   6.412   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.977   7.182   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.977   8.722   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.311   9.492   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.644   0.252   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.977   2.562   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.644   1.792   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.310   2.562   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.976   1.792   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.644   4.872   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.310   4.102   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.976   4.872   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.976   6.412   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.310   7.182   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.644   6.412   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.976   0.252   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.643  -0.518   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.309   0.252   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.309   1.792   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.643   2.562   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.643   4.102   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.309   4.872   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.026  -8.988   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.360  -6.678   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.026  -7.448   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.692  -6.678   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.358  -7.448   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.358  -8.988   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.644  11.032   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       6.644   9.492   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.310   8.722   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.976   9.492   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.309  -7.448   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.025  -6.678   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.025  -5.138   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.507  -5.299   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3                                                            
CONECT    5    6    9                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    5    8   10                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13                                                            
CONECT   15   17                                                            
CONECT   16   17                                                            
CONECT   17   15   16   18                                                  
CONECT   18   17   19   27                                                  
CONECT   19   12   18                                                       
CONECT   20   21                                                            
CONECT   21   20   22   50                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   51                                                  
CONECT   26   25   27                                                       
CONECT   27   18   26   28                                                  
CONECT   28   13   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   68                                                  
CONECT   31   30   59                                                       
CONECT   32   34                                                            
CONECT   33   34                                                            
CONECT   34   32   33   35                                                  
CONECT   35   34   36   48                                                  
CONECT   36   35   37   63                                                  
CONECT   37   36                                                            
CONECT   38   40                                                            
CONECT   39   40                                                            
CONECT   40   38   39   41                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   53                                                       
CONECT   43   44                                                            
CONECT   44   41   43   45                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   64                                                  
CONECT   48   35   47                                                       
CONECT   49   50                                                            
CONECT   50   21   49   51                                                  
CONECT   51   25   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   42   52   54                                                  
CONECT   54   45   53   55                                                  
CONECT   55   54                                                            
CONECT   56   58                                                            
CONECT   57   58                                                            
CONECT   58   56   57   59                                                  
CONECT   59   31   58   60                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60                                                            
CONECT   62   63                                                            
CONECT   63   36   62   64                                                  
CONECT   64   47   63   65                                                  
CONECT   65   64                                                            
CONECT   66   67                                                            
CONECT   67   60   66   68                                                  
CONECT   68   30   67   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END
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3D PDB for HMDB0039729 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

COMPND    HMDB0039729
HETATM    1  C1  UNL     1      -6.469  -6.455   1.511  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.408  -5.517   0.983  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.393  -5.454   1.939  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.332  -4.663   1.510  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.656  -5.214   0.423  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.833  -3.310   1.167  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.032  -2.253   1.531  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.636  -1.448   0.496  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.224  -1.375   0.453  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.898  -0.657  -0.706  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.397  -1.050  -1.233  1.00  0.00           C  
HETATM   12  O5  UNL     1       0.917  -0.482  -2.212  1.00  0.00           O  
HETATM   13  O6  UNL     1       1.077  -2.094  -0.630  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.188   0.784  -0.631  1.00  0.00           C  
HETATM   15  O7  UNL     1      -0.412   1.592   0.151  1.00  0.00           O  
HETATM   16  C9  UNL     1       0.051   2.726  -0.495  1.00  0.00           C  
HETATM   17  O8  UNL     1      -0.767   3.806  -0.091  1.00  0.00           O  
HETATM   18  C10 UNL     1      -0.122   4.897   0.383  1.00  0.00           C  
HETATM   19  C11 UNL     1       0.311   4.799   1.820  1.00  0.00           C  
HETATM   20  C12 UNL     1       1.019   5.409  -0.442  1.00  0.00           C  
HETATM   21  O9  UNL     1       1.983   5.986   0.419  1.00  0.00           O  
HETATM   22  C13 UNL     1       1.669   4.324  -1.299  1.00  0.00           C  
HETATM   23  O10 UNL     1       3.004   4.681  -1.384  1.00  0.00           O  
HETATM   24  C14 UNL     1       1.469   3.030  -0.485  1.00  0.00           C  
HETATM   25  O11 UNL     1       2.262   2.027  -0.914  1.00  0.00           O  
HETATM   26  C15 UNL     1       3.348   1.736  -0.085  1.00  0.00           C  
HETATM   27  O12 UNL     1       4.480   1.792  -0.877  1.00  0.00           O  
HETATM   28  C16 UNL     1       5.643   1.363  -0.315  1.00  0.00           C  
HETATM   29  C17 UNL     1       6.714   2.337  -0.543  1.00  0.00           C  
HETATM   30  O13 UNL     1       7.865   2.143  -0.103  1.00  0.00           O  
HETATM   31  O14 UNL     1       6.459   3.493  -1.254  1.00  0.00           O  
HETATM   32  C18 UNL     1       5.406   1.117   1.174  1.00  0.00           C  
HETATM   33  O15 UNL     1       6.653   0.739   1.683  1.00  0.00           O  
HETATM   34  C19 UNL     1       4.418  -0.026   1.235  1.00  0.00           C  
HETATM   35  O16 UNL     1       5.081  -1.141   0.707  1.00  0.00           O  
HETATM   36  C20 UNL     1       5.185  -2.187   1.635  1.00  0.00           C  
HETATM   37  O17 UNL     1       4.389  -3.208   1.210  1.00  0.00           O  
HETATM   38  C21 UNL     1       4.988  -4.326   0.714  1.00  0.00           C  
HETATM   39  C22 UNL     1       5.312  -4.213  -0.743  1.00  0.00           C  
HETATM   40  O18 UNL     1       5.035  -3.179  -1.353  1.00  0.00           O  
HETATM   41  O19 UNL     1       5.919  -5.274  -1.388  1.00  0.00           O  
HETATM   42  C23 UNL     1       6.130  -4.869   1.506  1.00  0.00           C  
HETATM   43  O20 UNL     1       5.738  -5.971   2.298  1.00  0.00           O  
HETATM   44  C24 UNL     1       6.792  -3.897   2.426  1.00  0.00           C  
HETATM   45  O21 UNL     1       8.173  -4.173   2.415  1.00  0.00           O  
HETATM   46  C25 UNL     1       6.599  -2.505   1.941  1.00  0.00           C  
HETATM   47  O22 UNL     1       7.467  -2.293   0.873  1.00  0.00           O  
HETATM   48  C26 UNL     1       3.200   0.321   0.405  1.00  0.00           C  
HETATM   49  O23 UNL     1       2.071   0.186   1.232  1.00  0.00           O  
HETATM   50  C27 UNL     1      -2.680   0.953  -0.241  1.00  0.00           C  
HETATM   51  O24 UNL     1      -3.479   0.950  -1.381  1.00  0.00           O  
HETATM   52  C28 UNL     1      -4.088   2.178  -1.625  1.00  0.00           C  
HETATM   53  O25 UNL     1      -5.452   2.168  -1.562  1.00  0.00           O  
HETATM   54  C29 UNL     1      -6.119   2.859  -2.537  1.00  0.00           C  
HETATM   55  C30 UNL     1      -7.555   2.984  -2.104  1.00  0.00           C  
HETATM   56  O26 UNL     1      -7.947   2.507  -1.029  1.00  0.00           O  
HETATM   57  O27 UNL     1      -8.448   3.646  -2.931  1.00  0.00           O  
HETATM   58  C31 UNL     1      -5.603   4.229  -2.833  1.00  0.00           C  
HETATM   59  O28 UNL     1      -5.950   5.156  -1.846  1.00  0.00           O  
HETATM   60  C32 UNL     1      -4.125   4.187  -3.057  1.00  0.00           C  
HETATM   61  O29 UNL     1      -3.529   5.100  -2.175  1.00  0.00           O  
HETATM   62  C33 UNL     1      -3.545   2.809  -2.903  1.00  0.00           C  
HETATM   63  O30 UNL     1      -3.827   2.071  -4.030  1.00  0.00           O  
HETATM   64  C34 UNL     1      -3.105  -0.041   0.787  1.00  0.00           C  
HETATM   65  O31 UNL     1      -2.665   0.377   2.047  1.00  0.00           O  
HETATM   66  C35 UNL     1      -5.265  -3.177   1.644  1.00  0.00           C  
HETATM   67  O32 UNL     1      -5.450  -3.597   2.957  1.00  0.00           O  
HETATM   68  C36 UNL     1      -6.065  -4.160   0.773  1.00  0.00           C  
HETATM   69  O33 UNL     1      -5.914  -3.730  -0.540  1.00  0.00           O  
HETATM   70  H1  UNL     1      -6.920  -6.991   0.637  1.00  0.00           H  
HETATM   71  H2  UNL     1      -5.980  -7.189   2.164  1.00  0.00           H  
HETATM   72  H3  UNL     1      -7.249  -5.853   2.035  1.00  0.00           H  
HETATM   73  H4  UNL     1      -5.043  -5.939   0.022  1.00  0.00           H  
HETATM   74  H5  UNL     1      -2.584  -4.646   2.351  1.00  0.00           H  
HETATM   75  H6  UNL     1      -2.169  -6.032   0.728  1.00  0.00           H  
HETATM   76  H7  UNL     1      -3.916  -3.242   0.041  1.00  0.00           H  
HETATM   77  H8  UNL     1      -3.038  -1.741  -0.488  1.00  0.00           H  
HETATM   78  H9  UNL     1      -1.670  -1.071  -1.460  1.00  0.00           H  
HETATM   79  H10 UNL     1       1.003  -2.185   0.374  1.00  0.00           H  
HETATM   80  H11 UNL     1      -1.188   1.211  -1.676  1.00  0.00           H  
HETATM   81  H12 UNL     1      -0.292   2.598  -1.578  1.00  0.00           H  
HETATM   82  H13 UNL     1      -0.892   5.739   0.353  1.00  0.00           H  
HETATM   83  H14 UNL     1       0.211   3.754   2.236  1.00  0.00           H  
HETATM   84  H15 UNL     1      -0.375   5.398   2.477  1.00  0.00           H  
HETATM   85  H16 UNL     1       1.328   5.131   2.026  1.00  0.00           H  
HETATM   86  H17 UNL     1       0.722   6.240  -1.127  1.00  0.00           H  
HETATM   87  H18 UNL     1       2.890   5.917   0.085  1.00  0.00           H  
HETATM   88  H19 UNL     1       1.125   4.304  -2.250  1.00  0.00           H  
HETATM   89  H20 UNL     1       3.166   5.263  -2.146  1.00  0.00           H  
HETATM   90  H21 UNL     1       1.825   3.337   0.532  1.00  0.00           H  
HETATM   91  H22 UNL     1       3.369   2.386   0.804  1.00  0.00           H  
HETATM   92  H23 UNL     1       5.895   0.360  -0.753  1.00  0.00           H  
HETATM   93  H24 UNL     1       6.242   3.468  -2.262  1.00  0.00           H  
HETATM   94  H25 UNL     1       5.114   2.010   1.726  1.00  0.00           H  
HETATM   95  H26 UNL     1       6.675   0.951   2.641  1.00  0.00           H  
HETATM   96  H27 UNL     1       4.108  -0.243   2.272  1.00  0.00           H  
HETATM   97  H28 UNL     1       4.702  -1.794   2.579  1.00  0.00           H  
HETATM   98  H29 UNL     1       4.189  -5.132   0.734  1.00  0.00           H  
HETATM   99  H30 UNL     1       6.274  -5.145  -2.321  1.00  0.00           H  
HETATM  100  H31 UNL     1       6.875  -5.287   0.783  1.00  0.00           H  
HETATM  101  H32 UNL     1       6.572  -6.439   2.563  1.00  0.00           H  
HETATM  102  H33 UNL     1       6.486  -4.010   3.501  1.00  0.00           H  
HETATM  103  H34 UNL     1       8.705  -3.412   2.092  1.00  0.00           H  
HETATM  104  H35 UNL     1       6.948  -1.805   2.758  1.00  0.00           H  
HETATM  105  H36 UNL     1       6.994  -1.752   0.174  1.00  0.00           H  
HETATM  106  H37 UNL     1       3.123  -0.384  -0.480  1.00  0.00           H  
HETATM  107  H38 UNL     1       2.311  -0.251   2.094  1.00  0.00           H  
HETATM  108  H39 UNL     1      -2.733   1.967   0.212  1.00  0.00           H  
HETATM  109  H40 UNL     1      -3.740   2.855  -0.791  1.00  0.00           H  
HETATM  110  H41 UNL     1      -6.077   2.274  -3.480  1.00  0.00           H  
HETATM  111  H42 UNL     1      -8.159   4.525  -3.330  1.00  0.00           H  
HETATM  112  H43 UNL     1      -6.138   4.583  -3.760  1.00  0.00           H  
HETATM  113  H44 UNL     1      -5.392   5.967  -1.917  1.00  0.00           H  
HETATM  114  H45 UNL     1      -3.906   4.570  -4.072  1.00  0.00           H  
HETATM  115  H46 UNL     1      -3.760   4.858  -1.255  1.00  0.00           H  
HETATM  116  H47 UNL     1      -2.434   2.952  -2.801  1.00  0.00           H  
HETATM  117  H48 UNL     1      -3.025   1.601  -4.348  1.00  0.00           H  
HETATM  118  H49 UNL     1      -4.200  -0.077   0.831  1.00  0.00           H  
HETATM  119  H50 UNL     1      -1.711   0.679   1.996  1.00  0.00           H  
HETATM  120  H51 UNL     1      -5.610  -2.136   1.484  1.00  0.00           H  
HETATM  121  H52 UNL     1      -6.013  -3.008   3.491  1.00  0.00           H  
HETATM  122  H53 UNL     1      -7.123  -4.164   1.105  1.00  0.00           H  
HETATM  123  H54 UNL     1      -5.553  -4.490  -1.055  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   68   73
CONECT    3    4
CONECT    4    5    6   74
CONECT    5   75
CONECT    6    7   66   76
CONECT    7    8
CONECT    8    9   64   77
CONECT    9   10
CONECT   10   11   14   78
CONECT   11   12   12   13
CONECT   13   79
CONECT   14   15   50   80
CONECT   15   16
CONECT   16   17   24   81
CONECT   17   18
CONECT   18   19   20   82
CONECT   19   83   84   85
CONECT   20   21   22   86
CONECT   21   87
CONECT   22   23   24   88
CONECT   23   89
CONECT   24   25   90
CONECT   25   26
CONECT   26   27   48   91
CONECT   27   28
CONECT   28   29   32   92
CONECT   29   30   30   31
CONECT   31   93
CONECT   32   33   34   94
CONECT   33   95
CONECT   34   35   48   96
CONECT   35   36
CONECT   36   37   46   97
CONECT   37   38
CONECT   38   39   42   98
CONECT   39   40   40   41
CONECT   41   99
CONECT   42   43   44  100
CONECT   43  101
CONECT   44   45   46  102
CONECT   45  103
CONECT   46   47  104
CONECT   47  105
CONECT   48   49  106
CONECT   49  107
CONECT   50   51   64  108
CONECT   51   52
CONECT   52   53   62  109
CONECT   53   54
CONECT   54   55   58  110
CONECT   55   56   56   57
CONECT   57  111
CONECT   58   59   60  112
CONECT   59  113
CONECT   60   61   62  114
CONECT   61  115
CONECT   62   63  116
CONECT   63  117
CONECT   64   65  118
CONECT   65  119
CONECT   66   67   68  120
CONECT   67  121
CONECT   68   69  122
CONECT   69  123
END
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SMILES for HMDB0039729 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

CC1OC(O)C(OC2OC(C(OC3OC(C)C(O)C(O)C3OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3O)C(O)=O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)C(O)C1O
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INCHI for HMDB0039729 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

InChI=1S/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-[(2-Carboxy-6-{[2-({2-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC36H54O33
Average Molecular Weight1014.7942
Monoisotopic Molecular Weight1014.254734254
IUPAC Name4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[3-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid
Traditional Name4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[3-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number71562-84-0
SMILES
CC1OC(O)C(OC2OC(C(OC3OC(C)C(O)C(O)C3OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3O)C(O)=O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)C(O)C1O
InChI Identifier
InChI=1S/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)
InChI KeyGIFHBZRJNAUTFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Tetracarboxylic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Pyran
  • Oxane
  • Hemiacetal
  • Secondary alcohol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Point172 - 176 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility76.3 g/LALOGPS
logP-0.27ALOGPS
logP-8.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.43ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count33ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area533.95 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity194.37 m³·mol⁻¹ChemAxon
Polarizability90.64 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+284.40330932474
DeepCCS[M-H]-282.50830932474
DeepCCS[M-2H]-316.51330932474
DeepCCS[M+Na]+290.43430932474
AllCCS[M+H]+271.532859911
AllCCS[M+H-H2O]+272.432859911
AllCCS[M+NH4]+270.732859911
AllCCS[M+Na]+270.532859911
AllCCS[M-H]-296.332859911
AllCCS[M+Na-2H]-300.832859911
AllCCS[M+HCOO]-305.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.27 minutes32390414
Predicted by Siyang on May 30, 202216.0567 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.47 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid612.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1557.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid275.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid23.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid225.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid146.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid454.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid417.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1152.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid877.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid191.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1525.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid360.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid506.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate750.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA679.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water817.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 10V, Positive-QTOFsplash10-0002-0801316096-41c19c5125fc401ff5982016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 20V, Positive-QTOFsplash10-014j-0901315031-7e03c2a875f29ae8ef262016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 40V, Positive-QTOFsplash10-02tj-0902425021-4f81cecfc406e4c4e5502016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 10V, Negative-QTOFsplash10-014i-3301001139-5dffa47e36cd0047b6042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 20V, Negative-QTOFsplash10-02ta-1904123147-d7715da0035803f2fa582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 40V, Negative-QTOFsplash10-02t9-3905034245-0b08fc013a7f814034752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 10V, Positive-QTOFsplash10-014j-7000100039-9f999a5493e78abf60f12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 20V, Positive-QTOFsplash10-014j-5809115036-36b7ae0b09567a80e0df2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 40V, Positive-QTOFsplash10-01si-3900000023-19fa80431bdd055bc2322021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 10V, Negative-QTOFsplash10-03dj-6100000009-e956fdde74e30c363d6c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 20V, Negative-QTOFsplash10-0i0s-6104300029-0b7a21b2ca25065542fb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose 40V, Negative-QTOFsplash10-0abd-9303411037-662480aaa3d80d6086a22021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDNot Available
FooDB IDFDB019368
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752712
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .