NP-MRD: Showing NP-Card for Glycyrrhetic acid 3-O-mono-beta-D-glucuronide (NP0141217)

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Record Information

Version

1.0

Created at

2022-06-29 22:18:07 UTC

Updated at

2022-06-29 22:18:07 UTC

NP-MRD ID

NP0141217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycyrrhetic acid 3-O-mono-beta-D-glucuronide

Description

Glycyrrhetic acid 3-O-glucuronide, also known as 3-monoglucuronyl-glycyrrhetinic acid or 18beta-glycyrrhetyl-3-O-glucuronide, belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. It was first documented in 1991 (PMID: 1918242). Based on a literature review a significant number of articles have been published on glycyrrhetic acid 3-O-glucuronide (PMID: 1432618) (PMID: 10220293) (PMID: 14969340) (PMID: 17331546).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200182D          

 46 51  0  0  1  0            999 V2000
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  2  1  1  6  0  0  0
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  5 43  1  1  0  0  0
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M  END

     RDKit          3D

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 39 88  1  0
 40 89  1  0
 40 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 38 86  1  0
  6 54  1  1
  8 55  1  1
 12 57  1  6
 13 58  1  0
 14 59  1  1
 15 60  1  0
 16 61  1  6
 17 62  1  0
 11 56  1  0
M  END


  Mrv1652306302200182D          

 46 51  0  0  1  0            999 V2000
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -5.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -6.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261   -3.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -2.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 24  1  0  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 16 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  6  0  0  0
 32 40  1  1  0  0  0
 31 41  1  6  0  0  0
 13 42  1  6  0  0  0
  5 43  1  1  0  0  0
  5 44  1  6  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1

> <INCHI_KEY>
HLDYLAJAWSKPFZ-QDPIGISRSA-N

> <FORMULA>
C36H54O10

> <MOLECULAR_WEIGHT>
646.818

> <EXACT_MASS>
646.371697939

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.494  -5.803   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.650 -10.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.397 -11.343   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.654  -5.803   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.964  -7.136   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.274  -5.803   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      19.044  -4.469   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      19.044  -7.136   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.654  -3.135   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.114  -5.803   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.510  -5.597   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.742  -6.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.102  -7.043   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.689  -4.781   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   43   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14   18   42                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   27   28                                             
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   12   22   26                                             
CONECT   22   21    8   23   25                                             
CONECT   23   22   24                                                       
CONECT   24   23    2                                                       
CONECT   25   22                                                            
CONECT   26   21                                                            
CONECT   27   17                                                            
CONECT   28   17                                                            
CONECT   29   16   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33                                                            
CONECT   40   32                                                            
CONECT   41   31                                                            
CONECT   42   13                                                            
CONECT   43    5                                                            
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
(3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl beta-D-glucopyranosiduronic acid	ChEBI
18beta-Glycyrrhetinic acid-3-O-beta-D-glucuronide	ChEBI
18beta-Glycyrrhetyl-3-O-glucuronide	ChEBI
3-MGA	ChEBI
3-Monoglucuronyl glycyrrhetinic acid	ChEBI
3-Monoglucuronyl-glycyrrhetinic acid	ChEBI
3-O-beta-D-Glucuronopyranosyl-18beta-glycyrrhetinic acid	ChEBI
3-O-Glucuronopyranosylglycyrrhetinic acid	ChEBI
3beta-D-(Monoglucuronyl)-18beta-glycyrrhetinic acid	ChEBI
3MGA	ChEBI
Glycyrrhetic acid 3-O-beta-D-glucuronide	ChEBI
Glycyrrhetic acid 3-O-mono-beta-D-glucuronide	ChEBI
Glycyrrhetinic acid 3-O-glucuronide	ChEBI
Glycyrrhetinic acid 3-O-mono-beta-D-glucuronide	ChEBI
Glycyrrhetinic acid 3-O-monoglucuronide	ChEBI
Glycyrrhetinic acid acid 3-O-beta-D-glucuronide	ChEBI
Glycyrrhetyl 3-monoglucuronide	ChEBI
Starrhizin	ChEBI
(3b,20b)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl b-D-glucopyranosiduronate	Generator
(3b,20b)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl b-D-glucopyranosiduronic acid	Generator
(3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl beta-D-glucopyranosiduronate	Generator
(3Β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl β-D-glucopyranosiduronate	Generator
(3Β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl β-D-glucopyranosiduronic acid	Generator
18b-Glycyrrhetinate-3-O-b-D-glucuronide	Generator
18b-Glycyrrhetinic acid-3-O-b-D-glucuronide	Generator
18beta-Glycyrrhetinate-3-O-beta-D-glucuronide	Generator
18Β-glycyrrhetinate-3-O-β-D-glucuronide	Generator
18Β-glycyrrhetinic acid-3-O-β-D-glucuronide	Generator
18b-Glycyrrhetyl-3-O-glucuronide	Generator
18Β-glycyrrhetyl-3-O-glucuronide	Generator
3-Monoglucuronyl glycyrrhetinate	Generator
3-Monoglucuronyl-glycyrrhetinate	Generator
3-O-b-D-Glucuronopyranosyl-18b-glycyrrhetinate	Generator
3-O-b-D-Glucuronopyranosyl-18b-glycyrrhetinic acid	Generator
3-O-beta-D-Glucuronopyranosyl-18beta-glycyrrhetinate	Generator
3-O-Β-D-glucuronopyranosyl-18β-glycyrrhetinate	Generator
3-O-Β-D-glucuronopyranosyl-18β-glycyrrhetinic acid	Generator
3-O-Glucuronopyranosylglycyrrhetinate	Generator
3b-D-(Monoglucuronyl)-18b-glycyrrhetinate	Generator
3b-D-(Monoglucuronyl)-18b-glycyrrhetinic acid	Generator
3beta-D-(Monoglucuronyl)-18beta-glycyrrhetinate	Generator
3Β-D-(monoglucuronyl)-18β-glycyrrhetinate	Generator
3Β-D-(monoglucuronyl)-18β-glycyrrhetinic acid	Generator
Glycyrrhetate 3-O-b-D-glucuronide	Generator
Glycyrrhetate 3-O-beta-D-glucuronide	Generator
Glycyrrhetate 3-O-β-D-glucuronide	Generator
Glycyrrhetic acid 3-O-b-D-glucuronide	Generator
Glycyrrhetic acid 3-O-β-D-glucuronide	Generator
Glycyrrhetate 3-O-mono-b-D-glucuronide	Generator
Glycyrrhetate 3-O-mono-beta-D-glucuronide	Generator
Glycyrrhetate 3-O-mono-β-D-glucuronide	Generator
Glycyrrhetic acid 3-O-mono-b-D-glucuronide	Generator
Glycyrrhetic acid 3-O-mono-β-D-glucuronide	Generator
Glycyrrhetinate 3-O-glucuronide	Generator
Glycyrrhetinate 3-O-mono-b-D-glucuronide	Generator
Glycyrrhetinate 3-O-mono-beta-D-glucuronide	Generator
Glycyrrhetinate 3-O-mono-β-D-glucuronide	Generator
Glycyrrhetinic acid 3-O-mono-b-D-glucuronide	Generator
Glycyrrhetinic acid 3-O-mono-β-D-glucuronide	Generator
Glycyrrhetinate 3-O-monoglucuronide	Generator
Glycyrrhetinate acid 3-O-b-D-glucuronide	Generator
Glycyrrhetinate acid 3-O-beta-D-glucuronide	Generator
Glycyrrhetinate acid 3-O-β-D-glucuronide	Generator
Glycyrrhetinic acid acid 3-O-b-D-glucuronide	Generator
Glycyrrhetinic acid acid 3-O-β-D-glucuronide	Generator
Glycyrrhetate 3-O-glucuronide	Generator
1-(18 beta-Glycyrrhet-3-yl)glucopyranuronic acid	MeSH
3-(Monoglucuron-1'-yl)-18-glycyrrhetic acid	MeSH
Glycyrrhetic acid 3-O-beta-D-monoglucuronide	MeSH
Glycyrrhetic acid-3-O-glucuronide	MeSH

Chemical Formula

C₃₆H₅₄O₁₀

Average Mass

646.8180 Da

Monoisotopic Mass

646.37170 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1

InChI Key

HLDYLAJAWSKPFZ-QDPIGISRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Cyclohexenone
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

142103

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161800

PDB ID

Not Available

ChEBI ID

189708

Good Scents ID

Not Available

References

General References

Yamamura Y, Kawakami J, Santa T, Kotaki H, Uchino K, Sawada Y, Tanaka N, Iga T: Pharmacokinetic profile of glycyrrhizin in healthy volunteers by a new high-performance liquid chromatographic method. J Pharm Sci. 1992 Oct;81(10):1042-6. doi: 10.1002/jps.2600811018. [PubMed:1432618 ]
Yamamura Y, Kawakami J, Santa T, Kotaki H, Uchino K, Sawada Y, Iga T: Selective high-performance liquid chromatographic method for the determination of glycyrrhizin and glycyrrhetic acid-3-O-glucuronide in biological fluids: application of ion-pair extraction and fluorescence labelling agent. J Chromatogr. 1991 Jun 14;567(1):151-60. doi: 10.1016/0378-4347(91)80319-8. [PubMed:1918242 ]
Kim DH, Lee SW, Han MJ: Biotransformation of glycyrrhizin to 18beta-glycyrrhetinic acid-3-O-beta-D-glucuronide by Streptococcus LJ-22, a human intestinal bacterium. Biol Pharm Bull. 1999 Mar;22(3):320-2. doi: 10.1248/bpb.22.320. [PubMed:10220293 ]
Park HY, Park SH, Yoon HK, Han MJ, Kim DH: Anti-allergic activity of 18beta-glycyrrhetinic acid-3-O-beta-D-glucuronide. Arch Pharm Res. 2004 Jan;27(1):57-60. doi: 10.1007/BF02980047. [PubMed:14969340 ]
Ohtake N, Kido A, Kubota K, Tsuchiya N, Morita T, Kase Y, Takeda S: A possible involvement of 3-monoglucuronyl-glycyrrhetinic acid, a metabolite of glycyrrhizin (GL), in GL-induced pseudoaldosteronism. Life Sci. 2007 Apr 3;80(17):1545-52. doi: 10.1016/j.lfs.2007.01.033. Epub 2007 Jan 27. [PubMed:17331546 ]

Showing NP-Card for Glycyrrhetic acid 3-O-mono-beta-D-glucuronide (NP0141217)

MOL for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)

3D MOL for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)

3D SDF for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)

3D-SDF for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)

PDB for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)

3D PDB for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)

SMILES for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)

INCHI for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)

Structure for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)

3D Structure for NP0141217 (Glycyrrhetic acid 3-O-mono-beta-D-glucuronide)