Hmdb loader

Showing metabocard for Monoglucuronylglycyrrhetinic acid (HMDB0037827)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:05:06 UTC
Update Date2022-03-07 02:55:31 UTC
HMDB IDHMDB0037827
Secondary Accession Numbers
  • HMDB37827
Metabolite Identification
Common NameMonoglucuronylglycyrrhetinic acid
DescriptionMonoglucuronylglycyrrhetinic acid, also known as 3-MGA or glycyrrhetic acid-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. Based on a literature review a significant number of articles have been published on Monoglucuronylglycyrrhetinic acid.
Structure
Data?1563863094
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037827 (Monoglucuronylglycyrrhetinic acid)


  Mrv0541 02241220182D          

 46 51  0  0  0  0            999 V2000
    3.6686    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3822    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0037827 (Monoglucuronylglycyrrhetinic acid)

HMDB0037827
     RDKit          3D
Monoglucuronylglycyrrhetinic acid
100105  0  0  0  0  0  0  0  0999 V2000
   -7.2158    1.3412    2.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
M  END
Download

3D SDF for HMDB0037827 (Monoglucuronylglycyrrhetinic acid)


  Mrv0541 02241220182D          

 46 51  0  0  0  0            999 V2000
    3.6686    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5248    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6188   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -2.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9535    1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5248   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4775   -3.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5248   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6686    3.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
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 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037827

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)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)

> <INCHI_KEY>
HLDYLAJAWSKPFZ-UHFFFAOYSA-N

> <FORMULA>
C36H54O10

> <MOLECULAR_WEIGHT>
646.808

> <EXACT_MASS>
646.371697948

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.60071116897691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.580766928666664

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.501685955203355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5367642899131284

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864994956987633

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
166.5492000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037827 (Monoglucuronylglycyrrhetinic acid)

HMDB0037827
     RDKit          3D
Monoglucuronylglycyrrhetinic acid
100105  0  0  0  0  0  0  0  0999 V2000
   -7.2158    1.3412    2.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487    0.3322    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6754   -0.9248    1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0581   -2.0057    1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0691   -0.9080    1.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5031    0.8255   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9217   -0.0764   -1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4713    0.3474   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5992    1.5839   -2.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802   -0.7807   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099   -1.2325   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985   -0.1207   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    0.6996   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169    0.7319   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    1.4979    0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.4504    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6421    0.1660    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    0.3170    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077    1.1661   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    1.0515    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    0.4973    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   -0.0072    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -0.5179    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304    0.0984    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936    0.8174    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    1.7377    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    2.4224    1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012    2.1372    3.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    3.3903    1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3640    1.0568   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0111    1.3439   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869   -0.4442    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2098   -1.1328   -0.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591   -0.9073   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8558   -1.0933   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -2.4263    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724   -1.0728   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333   -1.0480    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -2.1012   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -1.5782   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -0.7422   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797   -1.7890    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979    0.7680   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852    0.0283    1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744    1.6371    2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9051    0.9195    3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5967   -1.6747    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2072    1.8816   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9821   -1.8690   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5679   -0.2570    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    0.6789   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1364    1.8414   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4802    1.3027    2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8521    2.4837    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9986    3.2515    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942    1.3973   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    0.5309   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803   -0.5724    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0071   -1.3505   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -1.0260   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -1.9781    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -2.8216   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -2.2864    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -3.1761    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -1.7599   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4413   -0.0640   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -1.4378   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -1.3452    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -2.8476    0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -2.7411   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3524   -1.1454   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -2.4957   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -1.4034    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594   -2.7747    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -1.9492    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855    1.8503    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577    0.3860    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405   -1.0644    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 14 45  1  0
 45 46  1  0
 46  2  1  0
 45  8  1  0
 43 12  1  0
 43 18  1  0
 40 19  1  0
 35 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 15 65  1  0
 18 66  1  0
 20 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 25 75  1  0
 27 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
M  END
Download

PDB for HMDB0037827 (Monoglucuronylglycyrrhetinic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.848   0.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.848  -1.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.180   0.975   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.513   0.975   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.180  -0.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.513  -2.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.179  -1.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.179   0.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.846  -2.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.179  -2.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.846   0.975   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.512   0.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.512  -1.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.180   0.975   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.180  -2.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.155  -1.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.180  -3.645   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.180  -0.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.490  -2.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.155  -4.415   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.490  -3.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.164  -5.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.146  -5.595   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.822  -4.415   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.180   2.515   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.513   2.515   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.848   3.285   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.846  -3.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.512  -4.415   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.157  -3.645   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.491  -4.415   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.157  -2.105   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.823  -3.645   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.491  -5.955   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.823  -2.105   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.158  -4.415   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.491  -1.335   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.158  -1.335   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.491   0.205   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.157   0.975   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.823   0.975   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.846  -0.565   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.078   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.618   4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.848   5.955   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.158   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1   25                                                       
CONECT    4    1    8   26                                                  
CONECT    5    1                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    4    7   11                                                  
CONECT    9    7   13   28   42                                             
CONECT   10    7                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13    9   12   15                                                  
CONECT   14   12                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15   19                                                       
CONECT   17   15   20   29                                                  
CONECT   18   15                                                            
CONECT   19   16   21                                                       
CONECT   20   17   21   22   23                                             
CONECT   21   19   20   24                                                  
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21   30                                                       
CONECT   25    3   27                                                       
CONECT   26    4   27                                                       
CONECT   27   25   26   43   44                                             
CONECT   28    9   29                                                       
CONECT   29   17   28                                                       
CONECT   30   24   31   32                                                  
CONECT   31   30   33   34                                                  
CONECT   32   30   37                                                       
CONECT   33   31   35   36                                                  
CONECT   34   31                                                            
CONECT   35   33   37   38                                                  
CONECT   36   33                                                            
CONECT   37   32   35   39                                                  
CONECT   38   35                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    9                                                            
CONECT   43   27                                                            
CONECT   44   27   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END
Download

3D PDB for HMDB0037827 (Monoglucuronylglycyrrhetinic acid)

COMPND    HMDB0246177
HETATM    1  C1  UNL     1       7.362  -2.077   0.372  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.840  -1.007   1.327  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.197  -1.469   2.688  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.935  -0.757   3.395  1.00  0.00           O  
HETATM    5  O2  UNL     1       6.701  -2.672   3.135  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.440   0.334   1.049  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.394   1.328   0.570  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.601   0.715  -0.538  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.519   0.251  -1.682  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.645   1.689  -1.216  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.590   2.152  -0.280  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.583   1.066   0.073  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.342   1.331   1.594  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.326  -0.199   0.052  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.583  -1.321   0.047  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.125  -1.130   0.049  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.488  -1.802   0.881  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.616  -0.158  -0.947  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.801  -0.170  -1.298  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.916  -0.625  -2.786  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.635  -1.263  -0.602  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.270  -0.796   0.643  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.437   0.102   0.198  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.450  -0.783  -0.164  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.532  -0.687   0.734  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.727  -1.932   1.248  1.00  0.00           O  
HETATM   27  C22 UNL     1      -6.933  -2.135   1.818  1.00  0.00           C  
HETATM   28  C23 UNL     1      -7.266  -1.242   2.940  1.00  0.00           C  
HETATM   29  O6  UNL     1      -8.390  -1.328   3.492  1.00  0.00           O  
HETATM   30  O7  UNL     1      -6.368  -0.315   3.399  1.00  0.00           O  
HETATM   31  C24 UNL     1      -8.025  -2.201   0.771  1.00  0.00           C  
HETATM   32  O8  UNL     1      -9.227  -1.824   1.368  1.00  0.00           O  
HETATM   33  C25 UNL     1      -7.677  -1.318  -0.380  1.00  0.00           C  
HETATM   34  O9  UNL     1      -7.195  -2.031  -1.491  1.00  0.00           O  
HETATM   35  C26 UNL     1      -6.747  -0.203   0.003  1.00  0.00           C  
HETATM   36  O10 UNL     1      -7.463   0.745   0.718  1.00  0.00           O  
HETATM   37  C27 UNL     1      -3.058   0.964  -0.963  1.00  0.00           C  
HETATM   38  C28 UNL     1      -3.834   0.621  -2.215  1.00  0.00           C  
HETATM   39  C29 UNL     1      -3.568   2.370  -0.583  1.00  0.00           C  
HETATM   40  C30 UNL     1      -1.577   1.103  -1.235  1.00  0.00           C  
HETATM   41  C31 UNL     1      -1.021   2.168  -0.370  1.00  0.00           C  
HETATM   42  C32 UNL     1       0.313   1.929   0.228  1.00  0.00           C  
HETATM   43  C33 UNL     1       1.299   1.167  -0.667  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.363   1.934  -1.958  1.00  0.00           C  
HETATM   45  C35 UNL     1       4.783  -0.398   0.013  1.00  0.00           C  
HETATM   46  C36 UNL     1       5.312  -0.983   1.303  1.00  0.00           C  
HETATM   47  H1  UNL     1       8.234  -1.748  -0.201  1.00  0.00           H  
HETATM   48  H2  UNL     1       6.582  -2.408  -0.344  1.00  0.00           H  
HETATM   49  H3  UNL     1       7.673  -3.004   0.910  1.00  0.00           H  
HETATM   50  H4  UNL     1       6.542  -3.478   2.547  1.00  0.00           H  
HETATM   51  H5  UNL     1       8.355   0.321   0.446  1.00  0.00           H  
HETATM   52  H6  UNL     1       7.784   0.762   2.042  1.00  0.00           H  
HETATM   53  H7  UNL     1       5.713   1.427   1.465  1.00  0.00           H  
HETATM   54  H8  UNL     1       6.874   2.277   0.307  1.00  0.00           H  
HETATM   55  H9  UNL     1       7.568   0.209  -1.412  1.00  0.00           H  
HETATM   56  H10 UNL     1       6.441   0.885  -2.581  1.00  0.00           H  
HETATM   57  H11 UNL     1       6.094  -0.746  -2.001  1.00  0.00           H  
HETATM   58  H12 UNL     1       5.171   2.574  -1.621  1.00  0.00           H  
HETATM   59  H13 UNL     1       4.267   1.076  -2.086  1.00  0.00           H  
HETATM   60  H14 UNL     1       4.180   2.451   0.648  1.00  0.00           H  
HETATM   61  H15 UNL     1       3.121   3.126  -0.527  1.00  0.00           H  
HETATM   62  H16 UNL     1       1.780   0.544   2.069  1.00  0.00           H  
HETATM   63  H17 UNL     1       3.392   1.234   2.013  1.00  0.00           H  
HETATM   64  H18 UNL     1       2.089   2.364   1.798  1.00  0.00           H  
HETATM   65  H19 UNL     1       3.057  -2.327   0.075  1.00  0.00           H  
HETATM   66  H20 UNL     1       1.181  -0.431  -1.917  1.00  0.00           H  
HETATM   67  H21 UNL     1      -1.791  -1.223  -2.986  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.864   0.215  -3.470  1.00  0.00           H  
HETATM   69  H23 UNL     1      -0.022  -1.276  -3.018  1.00  0.00           H  
HETATM   70  H24 UNL     1      -1.128  -2.241  -0.591  1.00  0.00           H  
HETATM   71  H25 UNL     1      -2.522  -1.521  -1.281  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.669  -1.667   1.187  1.00  0.00           H  
HETATM   73  H27 UNL     1      -1.684  -0.205   1.329  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.735   0.665   1.107  1.00  0.00           H  
HETATM   75  H29 UNL     1      -5.247   0.078   1.477  1.00  0.00           H  
HETATM   76  H30 UNL     1      -6.878  -3.177   2.299  1.00  0.00           H  
HETATM   77  H31 UNL     1      -6.666   0.518   3.891  1.00  0.00           H  
HETATM   78  H32 UNL     1      -8.058  -3.244   0.394  1.00  0.00           H  
HETATM   79  H33 UNL     1      -9.989  -2.287   0.903  1.00  0.00           H  
HETATM   80  H34 UNL     1      -8.631  -0.837  -0.739  1.00  0.00           H  
HETATM   81  H35 UNL     1      -6.732  -2.832  -1.151  1.00  0.00           H  
HETATM   82  H36 UNL     1      -6.442   0.279  -0.971  1.00  0.00           H  
HETATM   83  H37 UNL     1      -8.438   0.630   0.658  1.00  0.00           H  
HETATM   84  H38 UNL     1      -4.363  -0.347  -2.176  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.630   1.376  -2.373  1.00  0.00           H  
HETATM   86  H40 UNL     1      -3.170   0.725  -3.098  1.00  0.00           H  
HETATM   87  H41 UNL     1      -3.009   3.168  -1.062  1.00  0.00           H  
HETATM   88  H42 UNL     1      -3.705   2.470   0.519  1.00  0.00           H  
HETATM   89  H43 UNL     1      -4.629   2.503  -0.967  1.00  0.00           H  
HETATM   90  H44 UNL     1      -1.610   1.567  -2.276  1.00  0.00           H  
HETATM   91  H45 UNL     1      -1.005   3.181  -0.879  1.00  0.00           H  
HETATM   92  H46 UNL     1      -1.698   2.404   0.514  1.00  0.00           H  
HETATM   93  H47 UNL     1       0.165   1.307   1.135  1.00  0.00           H  
HETATM   94  H48 UNL     1       0.731   2.935   0.483  1.00  0.00           H  
HETATM   95  H49 UNL     1       2.306   2.413  -2.209  1.00  0.00           H  
HETATM   96  H50 UNL     1       0.612   2.759  -2.008  1.00  0.00           H  
HETATM   97  H51 UNL     1       1.209   1.219  -2.825  1.00  0.00           H  
HETATM   98  H52 UNL     1       4.940  -1.258  -0.720  1.00  0.00           H  
HETATM   99  H53 UNL     1       4.999  -0.491   2.214  1.00  0.00           H  
HETATM  100  H54 UNL     1       5.017  -2.060   1.410  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    6   46
CONECT    3    4    4    5
CONECT    5   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   10   45
CONECT    9   55   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   14   43
CONECT   13   62   63   64
CONECT   14   15   15   45
CONECT   15   16   65
CONECT   16   17   17   18
CONECT   18   19   43   66
CONECT   19   20   21   40
CONECT   20   67   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   37   74
CONECT   24   25
CONECT   25   26   35   75
CONECT   26   27
CONECT   27   28   31   76
CONECT   28   29   29   30
CONECT   30   77
CONECT   31   32   33   78
CONECT   32   79
CONECT   33   34   35   80
CONECT   34   81
CONECT   35   36   82
CONECT   36   83
CONECT   37   38   39   40
CONECT   38   84   85   86
CONECT   39   87   88   89
CONECT   40   41   90
CONECT   41   42   91   92
CONECT   42   43   93   94
CONECT   43   44
CONECT   44   95   96   97
CONECT   45   46   98
CONECT   46   99  100
END
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SMILES for HMDB0037827 (Monoglucuronylglycyrrhetinic acid)

CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O
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INCHI for HMDB0037827 (Monoglucuronylglycyrrhetinic acid)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
MonoglucuronylglycyrrhetinateGenerator
3beta-D-(Monoglucuronyl)-18beta-glycyrrhetinic acidHMDB
3-(Monoglucuron-1'-yl)-18-glycyrrhetic acidHMDB
3-MGAHMDB
3-Monoglucuronyl-glycyrrhetinic acidHMDB
Glycyrrhetic acid 3-O-beta-D-monoglucuronideHMDB
Glycyrrhetic acid-3-O-glucuronideHMDB
1-(18 beta-Glycyrrhet-3-yl)glucopyranuronic acidHMDB
Glycyrrhetyl 3-monoglucuronideHMDB
MGGRHMDB
6-[(11-Carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC36H54O10
Average Molecular Weight646.808
Monoisotopic Molecular Weight646.371697948
IUPAC Name6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number34096-83-8
SMILES
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)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)
InChI KeyHLDYLAJAWSKPFZ-UHFFFAOYSA-N
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclohexenone
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Pyran
  • Oxane
  • Hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.97ALOGPS
logP4.58ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.54ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area170.82 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity166.55 m³·mol⁻¹ChemAxon
Polarizability71.6 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+244.99231661259
DarkChem[M-H]-235.46231661259
DeepCCS[M-2H]-270.27230932474
DeepCCS[M+Na]+244.87630932474
AllCCS[M+H]+249.732859911
AllCCS[M+H-H2O]+249.032859911
AllCCS[M+NH4]+250.332859911
AllCCS[M+Na]+250.532859911
AllCCS[M-H]-227.132859911
AllCCS[M+Na-2H]-231.132859911
AllCCS[M+HCOO]-235.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Monoglucuronylglycyrrhetinic acidCC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O4012.6Standard polar33892256
Monoglucuronylglycyrrhetinic acidCC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O4245.4Standard non polar33892256
Monoglucuronylglycyrrhetinic acidCC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1O)C(O)=O5342.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15154.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14633.1Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #2CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15222.7Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #2CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14651.6Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #3CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15228.3Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #3CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14659.4Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #4CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C15205.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #4CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14641.2Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #5CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15168.7Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #5CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14681.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14984.5Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14602.8Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14986.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14710.5Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #10CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15071.5Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #10CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14727.9Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #11CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C15156.4Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #11CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14681.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #12CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14897.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #12CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14651.2Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #13CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C15069.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #13CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14714.4Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #14CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14865.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #14CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14644.5Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #15CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14850.2Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #15CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14678.4Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #2CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15061.5Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #2CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14687.7Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #3CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15043.4Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #3CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14691.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #4CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C15036.2Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #4CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14676.8Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #5CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14834.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #5CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14624.7Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15094.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14725.1Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #7CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15152.0Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #7CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14690.6Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #8CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C15145.4Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #8CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14704.9Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #9CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14885.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TMS,isomer #9CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14654.4Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14864.5Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14758.9Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #10CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14711.4Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #10CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14672.0Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #11CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14980.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #11CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14762.8Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #12CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14974.9Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #12CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14780.9Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #13CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14765.6Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #13CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14731.7Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #14CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C15078.0Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #14CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14714.4Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #15CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14811.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #15CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14692.6Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #16CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14803.6Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #16CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14705.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #17CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14970.2Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #17CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14747.2Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #18CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14742.4Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #18CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14733.1Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #19CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14811.7Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #19CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14681.1Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #2CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14821.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #2CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14761.1Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #20CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14743.0Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #20CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14725.8Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #3CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14843.6Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #3CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14748.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #4CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14662.0Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #4CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14704.8Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #5CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14942.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #5CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14721.2Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #6CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14941.2Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #6CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14734.5Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #7CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14732.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #7CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14686.0Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #8CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14936.5Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #8CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C14712.4Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #9CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14724.6Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,3TMS,isomer #9CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14681.8Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15371.7Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14883.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #2CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15451.0Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #2CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C14899.9Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #3CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15452.2Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #3CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C14907.4Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #4CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15434.4Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #4CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C14892.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #5CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15396.9Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #5CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14928.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15238.6Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,1TBDMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C14835.8Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15387.5Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15161.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #10CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15498.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #10CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15176.7Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #11CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15606.2Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #11CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15129.7Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #12CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15348.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #12CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15097.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #13CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15496.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #13CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15165.5Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #14CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15321.7Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #14CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15090.2Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #15CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15281.4Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #15CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15125.8Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #2CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15479.0Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #2CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15132.7Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #3CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15470.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #3CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15137.0Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #4CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15462.1Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #4CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15125.4Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #5CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15268.6Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #5CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C15066.2Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15516.5Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #6CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15174.3Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #7CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15599.7Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #7CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C15134.6Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #8CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15590.8Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #8CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C15151.2Standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #9CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15341.9Semi standard non polar33892256
Monoglucuronylglycyrrhetinic acid,2TBDMS,isomer #9CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C15100.4Standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 10V, Positive-QTOFsplash10-0fmj-0000906000-5d8c7e7de200c6c5c2162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 20V, Positive-QTOFsplash10-0fmi-0100901000-b7d0ac9f0b27c7713d112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 40V, Positive-QTOFsplash10-00di-1315900000-caad3a068634716f8b3f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 10V, Negative-QTOFsplash10-0fr2-1200729000-3f5ed8a43f412bda86f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 20V, Negative-QTOFsplash10-0gdi-1200921000-7768fabb239c849580962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 40V, Negative-QTOFsplash10-016r-3100900000-b9a7aab7ef0cb6b484a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 10V, Negative-QTOFsplash10-0002-0000009000-274241a41eab976ae35f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 20V, Negative-QTOFsplash10-0002-7000329000-2835f6d3840bed3f170d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 40V, Negative-QTOFsplash10-0avi-9000360000-d462a7727c5e1c9b5b142021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 10V, Positive-QTOFsplash10-0f6t-0000709000-ebfc47b4801221b7ed962021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 20V, Positive-QTOFsplash10-0a4j-0600912000-3d9343d075cecb7bb0d92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Monoglucuronylglycyrrhetinic acid 40V, Positive-QTOFsplash10-0l4i-8913300000-c208a61f607c9e26f7052021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016976
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14312747
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.