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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:16:06 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039729

Secondary Accession Numbers

HMDB39729

Metabolite Identification

Common Name

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

Description

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 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

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


  Mrv0541 05061311212D          

 69 74  0  0  0  0            999 V2000
   -5.0146    0.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7290   -1.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4435    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856   -1.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8072   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
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 68 69  1  0  0  0  0
M  END

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
   -3.8331   -3.3100    1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318   -2.2526    1.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.4481    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -1.3749    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8983   -0.6573   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -1.0501   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -0.4820   -2.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -2.0939   -0.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    0.7841   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    1.5915    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1219    4.8973    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108    4.7992    1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    5.4090   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    5.9856    0.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    4.3244   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4478    3.6457   -2.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    4.2292   -2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5292    5.0999   -2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8270    2.0713   -4.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6653    0.3767    2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4503   -3.5975    2.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0652   -4.1602    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9138   -3.7299   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -6.9910    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -7.1894    2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2487   -5.8534    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -5.9386    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -4.6460    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -6.0320    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0378   -1.7415   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  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

$$$$

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
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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  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

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

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
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
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-carboxylate	HMDB

Chemical Formula

C₃₆H₅₄O₃₃

Average Molecular Weight

1014.7942

Monoisotopic Molecular Weight

1014.254734254

IUPAC Name

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

Traditional Name

CAS Registry Number

71562-84-0

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 Key

GIFHBZRJNAUTFG-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039729)
Cytoplasm (HMDB: HMDB0039729)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039729)

Source

Exogenous

Food

Food (HMDB: HMDB0039729)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039729)

Not Available

Nutrient (HMDB: HMDB0039729)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	172 - 176 °C	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	76.3 g/L	ALOGPS
logP	-0.27	ALOGPS
logP	-8.4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	533.95 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	194.37 m³·mol⁻¹	ChemAxon
Polarizability	90.64 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]+	284.403	30932474
DeepCCS	[M-H]-	282.508	30932474
DeepCCS	[M-2H]-	316.513	30932474
DeepCCS	[M+Na]+	290.434	30932474
AllCCS	[M+H]+	271.5	32859911
AllCCS	[M+H-H2O]+	272.4	32859911
AllCCS	[M+NH4]+	270.7	32859911
AllCCS	[M+Na]+	270.5	32859911
AllCCS	[M-H]-	296.3	32859911
AllCCS	[M+Na-2H]-	300.8	32859911
AllCCS	[M+HCOO]-	305.7	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-0002-0801316096-41c19c5125fc401ff598	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-014j-0901315031-7e03c2a875f29ae8ef26	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-02tj-0902425021-4f81cecfc406e4c4e550	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-014i-3301001139-5dffa47e36cd0047b604	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-02ta-1904123147-d7715da0035803f2fa58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-02t9-3905034245-0b08fc013a7f81403475	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-014j-7000100039-9f999a5493e78abf60f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-014j-5809115036-36b7ae0b09567a80e0df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-01si-3900000023-19fa80431bdd055bc232	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-03dj-6100000009-e956fdde74e30c363d6c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-0i0s-6104300029-0b7a21b2ca25065542fb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted 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-QTOF	splash10-0abd-9303411037-662480aaa3d80d6086a2	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB019368

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

131752712

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 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)

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)

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)

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)

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)

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)

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)

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)

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)

Structure 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)

3D Structure 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)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra