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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:48:24 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034875

Secondary Accession Numbers

HMDB34875

Metabolite Identification

Common Name

(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide

Description

(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review a small amount of articles have been published on (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide.

Structure

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


  Mrv0541 05061308072D          

 58 64  0  0  0  0            999 V2000
    1.6052    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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 38 58  1  0  0  0  0
M  END

HMDB0034875
     RDKit          3D
(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic ac...
118124  0  0  0  0  0  0  0  0999 V2000
    3.8385   -5.3187   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -4.1117   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.9592    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -2.8686    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -1.5350    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.8467    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8492    1.0882   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308072D          

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M  END
> <DATABASE_ID>
HMDB0034875

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O17/c1-17-8-11-41(36(54)58-33-28(48)25(45)24(44)21(16-42)55-33)13-12-38(3)18(19(41)14-17)6-7-22-37(2)15-20(43)31(40(5,35(52)53)23(37)9-10-39(22,38)4)57-34-29(49)26(46)27(47)30(56-34)32(50)51/h6,19-31,33-34,42-49H,1,7-16H2,2-5H3,(H,50,51)(H,52,53)

> <INCHI_KEY>
UDJQXYVUQBGNDM-UHFFFAOYSA-N

> <FORMULA>
C41H60O17

> <MOLECULAR_WEIGHT>
824.9049

> <EXACT_MASS>
824.383050494

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
86.08559233396167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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>
1.16

> <JCHEM_LOGP>
0.34530029333333434

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224303357784965

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.253998946850897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679018604882592

> <JCHEM_POLAR_SURFACE_AREA>
290.43

> <JCHEM_REFRACTIVITY>
196.71750000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034875
     RDKit          3D
(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic ac...
118124  0  0  0  0  0  0  0  0999 V2000
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    3.7632   -2.9684   -2.2564 H   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  C   UNK     0       2.996  12.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.672   7.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.329   5.048   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.016   2.328   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.005   8.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.339   8.128   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.330  10.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.339   3.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.005   4.278   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.330   8.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.663   5.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.996   6.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.663  10.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.006   6.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.331   3.508   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.996  11.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.329   8.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.663   8.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.340   5.818   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.331   5.048   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.338   6.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.672   4.278   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.665   5.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.665   7.358   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.674   4.278   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.674   5.818   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.331   8.128   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.341   3.508   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.341   6.588   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.340   4.278   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.341   8.128   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.997   7.358   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.007   4.278   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.996   2.328   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.330   7.358   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.672   5.818   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.329   6.588   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.005   5.818   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.006   3.508   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.996   8.128   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.665   2.738   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.673   6.588   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.998   5.048   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.998   8.128   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.008   3.508   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -13.008   6.588   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.331   9.668   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.341   1.968   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.007   8.898   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -11.674   8.898   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -7.512   2.596   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.469   0.881   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.330   5.818   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.997   5.818   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.007   5.818   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.673   3.508   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       5.664   8.128   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.005   7.358   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   39                                                            
CONECT    5    6   17                                                       
CONECT    6    5   21                                                       
CONECT    7   10   16                                                       
CONECT    8    9   22                                                       
CONECT    9    8   38                                                       
CONECT   10    7   40                                                       
CONECT   11   12   37                                                       
CONECT   12   11   40                                                       
CONECT   13   16   18                                                       
CONECT   14   19   36                                                       
CONECT   15   20   41                                                       
CONECT   16    1    7   13                                                  
CONECT   17    5   18   37                                                  
CONECT   18   13   17   40                                                  
CONECT   19   14   30   42                                                  
CONECT   20   15   23   54                                                  
CONECT   21    6   36   38                                                  
CONECT   22    8   36   39                                                  
CONECT   23   20   24   43                                                  
CONECT   24   23   27   44                                                  
CONECT   25   26   28   45                                                  
CONECT   26   25   29   46                                                  
CONECT   27   24   32   47                                                  
CONECT   28   25   33   48                                                  
CONECT   29   26   31   55                                                  
CONECT   30   19   39   56                                                  
CONECT   31   29   49   50                                                  
CONECT   32   27   54   57                                                  
CONECT   33   28   55   56                                                  
CONECT   34   39   51   52                                                  
CONECT   35   40   53   57                                                  
CONECT   36    2   14   21   22                                             
CONECT   37    3   11   17   38                                             
CONECT   38    9   21   37   58                                             
CONECT   39    4   22   30   34                                             
CONECT   40   10   12   18   35                                             
CONECT   41   15                                                            
CONECT   42   19                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   31                                                            
CONECT   50   31                                                            
CONECT   51   34                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   20   32                                                       
CONECT   55   29   33                                                       
CONECT   56   30   33                                                       
CONECT   57   32   35                                                       
CONECT   58   38                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

COMPND    HMDB0034875
HETATM    1  C1  UNL     1       3.838  -5.319  -0.980  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.881  -4.112  -0.427  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.683  -3.959   1.035  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.639  -2.869   1.463  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.267  -1.535   0.844  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.585  -0.847   0.573  1.00  0.00           C  
HETATM    7  O1  UNL     1       6.692  -1.365   0.856  1.00  0.00           O  
HETATM    8  O2  UNL     1       5.636   0.419  -0.013  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.849   1.088  -0.277  1.00  0.00           C  
HETATM   10  O3  UNL     1       6.982   2.236   0.518  1.00  0.00           O  
HETATM   11  C8  UNL     1       8.362   2.506   0.637  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.543   3.718   1.553  1.00  0.00           C  
HETATM   13  O4  UNL     1       7.873   4.801   0.964  1.00  0.00           O  
HETATM   14  C10 UNL     1       8.951   2.747  -0.716  1.00  0.00           C  
HETATM   15  O5  UNL     1       9.463   4.040  -0.769  1.00  0.00           O  
HETATM   16  C11 UNL     1       7.915   2.648  -1.822  1.00  0.00           C  
HETATM   17  O6  UNL     1       8.610   2.650  -3.029  1.00  0.00           O  
HETATM   18  C12 UNL     1       7.086   1.385  -1.719  1.00  0.00           C  
HETATM   19  O7  UNL     1       5.843   1.540  -2.334  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.513  -0.758   1.843  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.295  -0.035   1.476  1.00  0.00           C  
HETATM   22  C15 UNL     1       1.517  -0.471   0.275  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.590   0.718  -0.709  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.138  -1.594  -0.454  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.415  -2.478  -1.054  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.060  -2.508  -1.104  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.689  -1.265  -0.582  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.167  -1.357  -0.359  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.595  -2.825  -0.562  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.841  -0.639  -1.511  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.615   0.589  -1.097  1.00  0.00           C  
HETATM   32  O8  UNL     1      -4.248   1.004  -2.295  1.00  0.00           O  
HETATM   33  C25 UNL     1      -4.684   0.159  -0.145  1.00  0.00           C  
HETATM   34  O9  UNL     1      -5.477   1.234   0.306  1.00  0.00           O  
HETATM   35  C26 UNL     1      -6.796   1.150  -0.111  1.00  0.00           C  
HETATM   36  O10 UNL     1      -7.567   1.096   1.047  1.00  0.00           O  
HETATM   37  C27 UNL     1      -8.915   1.041   0.853  1.00  0.00           C  
HETATM   38  C28 UNL     1      -9.635   2.175   1.527  1.00  0.00           C  
HETATM   39  O11 UNL     1      -9.017   3.047   2.186  1.00  0.00           O  
HETATM   40  O12 UNL     1     -11.011   2.305   1.450  1.00  0.00           O  
HETATM   41  C29 UNL     1      -9.382   0.986  -0.561  1.00  0.00           C  
HETATM   42  O13 UNL     1      -9.301  -0.289  -1.117  1.00  0.00           O  
HETATM   43  C30 UNL     1      -8.690   2.037  -1.361  1.00  0.00           C  
HETATM   44  O14 UNL     1      -8.729   1.610  -2.709  1.00  0.00           O  
HETATM   45  C31 UNL     1      -7.269   2.317  -0.916  1.00  0.00           C  
HETATM   46  O15 UNL     1      -7.152   3.528  -0.238  1.00  0.00           O  
HETATM   47  C32 UNL     1      -4.125  -0.613   1.059  1.00  0.00           C  
HETATM   48  C33 UNL     1      -4.934  -1.927   1.088  1.00  0.00           C  
HETATM   49  C34 UNL     1      -4.518   0.060   2.326  1.00  0.00           C  
HETATM   50  O16 UNL     1      -5.124  -0.563   3.278  1.00  0.00           O  
HETATM   51  O17 UNL     1      -4.319   1.374   2.683  1.00  0.00           O  
HETATM   52  C35 UNL     1      -2.649  -0.880   0.956  1.00  0.00           C  
HETATM   53  C36 UNL     1      -1.902   0.248   1.569  1.00  0.00           C  
HETATM   54  C37 UNL     1      -0.546   0.515   0.982  1.00  0.00           C  
HETATM   55  C38 UNL     1       0.101  -0.797   0.634  1.00  0.00           C  
HETATM   56  C39 UNL     1       0.101  -1.787   1.748  1.00  0.00           C  
HETATM   57  C40 UNL     1       3.621  -1.684  -0.494  1.00  0.00           C  
HETATM   58  C41 UNL     1       4.133  -2.884  -1.209  1.00  0.00           C  
HETATM   59  H1  UNL     1       3.987  -5.419  -2.063  1.00  0.00           H  
HETATM   60  H2  UNL     1       3.661  -6.179  -0.373  1.00  0.00           H  
HETATM   61  H3  UNL     1       4.084  -4.907   1.499  1.00  0.00           H  
HETATM   62  H4  UNL     1       2.660  -3.799   1.351  1.00  0.00           H  
HETATM   63  H5  UNL     1       4.552  -2.764   2.560  1.00  0.00           H  
HETATM   64  H6  UNL     1       5.684  -3.151   1.258  1.00  0.00           H  
HETATM   65  H7  UNL     1       7.673   0.402   0.075  1.00  0.00           H  
HETATM   66  H8  UNL     1       8.881   1.651   1.115  1.00  0.00           H  
HETATM   67  H9  UNL     1       8.124   3.535   2.548  1.00  0.00           H  
HETATM   68  H10 UNL     1       9.595   3.993   1.620  1.00  0.00           H  
HETATM   69  H11 UNL     1       7.858   5.507   1.664  1.00  0.00           H  
HETATM   70  H12 UNL     1       9.800   2.053  -0.916  1.00  0.00           H  
HETATM   71  H13 UNL     1      10.432   4.037  -0.689  1.00  0.00           H  
HETATM   72  H14 UNL     1       7.226   3.495  -1.718  1.00  0.00           H  
HETATM   73  H15 UNL     1       9.130   3.473  -3.081  1.00  0.00           H  
HETATM   74  H16 UNL     1       7.628   0.512  -2.168  1.00  0.00           H  
HETATM   75  H17 UNL     1       5.562   2.480  -2.239  1.00  0.00           H  
HETATM   76  H18 UNL     1       4.237  -0.004   2.294  1.00  0.00           H  
HETATM   77  H19 UNL     1       3.323  -1.406   2.760  1.00  0.00           H  
HETATM   78  H20 UNL     1       2.500   1.080   1.442  1.00  0.00           H  
HETATM   79  H21 UNL     1       1.587  -0.091   2.363  1.00  0.00           H  
HETATM   80  H22 UNL     1       2.707   0.903  -0.781  1.00  0.00           H  
HETATM   81  H23 UNL     1       1.192   1.639  -0.289  1.00  0.00           H  
HETATM   82  H24 UNL     1       1.297   0.450  -1.720  1.00  0.00           H  
HETATM   83  H25 UNL     1       1.893  -3.322  -1.608  1.00  0.00           H  
HETATM   84  H26 UNL     1      -0.333  -3.424  -0.539  1.00  0.00           H  
HETATM   85  H27 UNL     1      -0.316  -2.577  -2.185  1.00  0.00           H  
HETATM   86  H28 UNL     1      -0.464  -0.464  -1.351  1.00  0.00           H  
HETATM   87  H29 UNL     1      -2.328  -3.474   0.260  1.00  0.00           H  
HETATM   88  H30 UNL     1      -3.660  -2.887  -0.906  1.00  0.00           H  
HETATM   89  H31 UNL     1      -2.092  -3.249  -1.481  1.00  0.00           H  
HETATM   90  H32 UNL     1      -2.088  -0.266  -2.268  1.00  0.00           H  
HETATM   91  H33 UNL     1      -3.534  -1.256  -2.096  1.00  0.00           H  
HETATM   92  H34 UNL     1      -2.991   1.424  -0.800  1.00  0.00           H  
HETATM   93  H35 UNL     1      -4.374   1.979  -2.207  1.00  0.00           H  
HETATM   94  H36 UNL     1      -5.390  -0.467  -0.746  1.00  0.00           H  
HETATM   95  H37 UNL     1      -6.991   0.235  -0.738  1.00  0.00           H  
HETATM   96  H38 UNL     1      -9.302   0.123   1.362  1.00  0.00           H  
HETATM   97  H39 UNL     1     -11.495   3.181   1.451  1.00  0.00           H  
HETATM   98  H40 UNL     1     -10.484   1.234  -0.548  1.00  0.00           H  
HETATM   99  H41 UNL     1     -10.114  -0.807  -0.857  1.00  0.00           H  
HETATM  100  H42 UNL     1      -9.263   3.011  -1.373  1.00  0.00           H  
HETATM  101  H43 UNL     1      -9.641   1.260  -2.852  1.00  0.00           H  
HETATM  102  H44 UNL     1      -6.688   2.446  -1.874  1.00  0.00           H  
HETATM  103  H45 UNL     1      -7.511   4.230  -0.842  1.00  0.00           H  
HETATM  104  H46 UNL     1      -5.573  -2.038   0.190  1.00  0.00           H  
HETATM  105  H47 UNL     1      -4.330  -2.780   1.374  1.00  0.00           H  
HETATM  106  H48 UNL     1      -5.727  -1.887   1.902  1.00  0.00           H  
HETATM  107  H49 UNL     1      -3.860   1.671   3.541  1.00  0.00           H  
HETATM  108  H50 UNL     1      -2.499  -1.761   1.661  1.00  0.00           H  
HETATM  109  H51 UNL     1      -1.689   0.082   2.669  1.00  0.00           H  
HETATM  110  H52 UNL     1      -2.405   1.250   1.486  1.00  0.00           H  
HETATM  111  H53 UNL     1      -0.722   1.069   0.024  1.00  0.00           H  
HETATM  112  H54 UNL     1       0.032   1.153   1.640  1.00  0.00           H  
HETATM  113  H55 UNL     1      -0.357  -1.449   2.687  1.00  0.00           H  
HETATM  114  H56 UNL     1       1.153  -2.078   2.041  1.00  0.00           H  
HETATM  115  H57 UNL     1      -0.337  -2.742   1.375  1.00  0.00           H  
HETATM  116  H58 UNL     1       3.915  -0.802  -1.166  1.00  0.00           H  
HETATM  117  H59 UNL     1       5.258  -2.753  -1.367  1.00  0.00           H  
HETATM  118  H60 UNL     1       3.763  -2.968  -2.256  1.00  0.00           H  
CONECT    1    2    2   59   60
CONECT    2    3   58
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   20   57
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   65
CONECT   10   11
CONECT   11   12   14   66
CONECT   12   13   67   68
CONECT   13   69
CONECT   14   15   16   70
CONECT   15   71
CONECT   16   17   18   72
CONECT   17   73
CONECT   18   19   74
CONECT   19   75
CONECT   20   21   76   77
CONECT   21   22   78   79
CONECT   22   23   24   55
CONECT   23   80   81   82
CONECT   24   25   25   57
CONECT   25   26   83
CONECT   26   27   84   85
CONECT   27   28   55   86
CONECT   28   29   30   52
CONECT   29   87   88   89
CONECT   30   31   90   91
CONECT   31   32   33   92
CONECT   32   93
CONECT   33   34   47   94
CONECT   34   35
CONECT   35   36   45   95
CONECT   36   37
CONECT   37   38   41   96
CONECT   38   39   39   40
CONECT   40   97
CONECT   41   42   43   98
CONECT   42   99
CONECT   43   44   45  100
CONECT   44  101
CONECT   45   46  102
CONECT   46  103
CONECT   47   48   49   52
CONECT   48  104  105  106
CONECT   49   50   50   51
CONECT   51  107
CONECT   52   53  108
CONECT   53   54  109  110
CONECT   54   55  111  112
CONECT   55   56
CONECT   56  113  114  115
CONECT   57   58  116
CONECT   58  117  118
END

HMDB0034875
     RDKit          3D
(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic ac...
118124  0  0  0  0  0  0  0  0999 V2000
    3.8385   -5.3187   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -4.1117   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -3.9592    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -2.8686    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -1.5350    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.8467    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -1.3646    0.8557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    0.4193   -0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492    1.0882   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822    2.2358    0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3617    2.5058    0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429    3.7185    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    4.8011    0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507    2.7465   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    4.0402   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    2.6485   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6103    2.6503   -3.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0858    1.3853   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    1.5404   -2.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129   -0.7578    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -0.0353    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5167   -0.4706    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    0.7184   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -1.5945   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -2.4784   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -2.5078   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.2654   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -1.3567   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -2.8252   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -0.6388   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    0.5885   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    1.0036   -2.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842    0.1595   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    1.2336    0.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7956    1.1505   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5665    1.0963    1.0466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9154    1.0407    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6351    2.1747    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0169    3.0467    2.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0106    2.3054    1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3817    0.9860   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008   -0.2885   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6899    2.0374   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7286    1.6099   -2.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2691    2.3174   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1517    3.5281   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -0.6132    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340   -1.9270    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    0.0597    2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241   -0.5628    3.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    1.3739    2.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -0.8795    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.2483    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    0.5145    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -0.7967    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -1.7874    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -1.6835   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332   -2.8835   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -5.4195   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613   -6.1788   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -4.9071    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -3.7986    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -2.7640    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -3.1513    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732    0.4016    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    1.6507    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1237    3.5345    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5946    3.9926    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579    5.5069    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004    2.0528   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4318    4.0375   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262    3.4953   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1299    3.4727   -3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6275    0.5120   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619    2.4798   -2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.0041    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -1.4060    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.0802    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.0909    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.9033   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    1.6388   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    0.4504   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -3.3225   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3326   -3.4240   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -2.5773   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -0.4637   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283   -3.4742    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -2.8866   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921   -3.2486   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.2660   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -1.2563   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    1.4236   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.9787   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -0.4670   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    0.2354   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3020    0.1228    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4948    3.1808    1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4844    1.2340   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1137   -0.8073   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2625    3.0107   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6413    1.2601   -2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6884    2.4463   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115    4.2299   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728   -2.0384    0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295   -2.7798    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -1.8873    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    1.6707    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.7607    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    0.0822    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    1.2496    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223    1.0686    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.1529    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.4490    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -2.0778    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367   -2.7416    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.8017   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578   -2.7530   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632   -2.9684   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-Oate 3-glucuronide	Generator
6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-carboxylate	HMDB

Chemical Formula

C₄₁H₆₀O₁₇

Average Molecular Weight

824.9049

Monoisotopic Molecular Weight

824.383050494

IUPAC Name

6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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 Name

6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

214840-34-3

SMILES

CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C41H60O17/c1-17-8-11-41(36(54)58-33-28(48)25(45)24(44)21(16-42)55-33)13-12-38(3)18(19(41)14-17)6-7-22-37(2)15-20(43)31(40(5,35(52)53)23(37)9-10-39(22,38)4)57-34-29(49)26(46)27(47)30(56-34)32(50)51/h6,19-31,33-34,42-49H,1,7-16H2,2-5H3,(H,50,51)(H,52,53)

InChI Key

UDJQXYVUQBGNDM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Diterpenoid
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Terpene glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Hydroxy acid
Pyran
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0034875)

Cellular substructure

Organ

Liver (HMDB: HMDB0034875)
Kidney (HMDB: HMDB0034875)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034875)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034875)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034875)

Source

Endogenous

Endogenous (HMDB: HMDB0034875)

Plant

Plant (HMDB: HMDB0034875)
Poaceae (HMDB: HMDB0034875)

Animal

Animal (HMDB: HMDB0034875)

Exogenous

Food

Food (HMDB: HMDB0034875)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0034875)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034875)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034875)

Lipid metabolism pathway (HMDB: HMDB0034875)

Cellular process

Cell signaling (HMDB: HMDB0034875)

Biochemical process

Lipid transport (HMDB: HMDB0034875)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034875)

Molecular messenger

Signaling molecule (HMDB: HMDB0034875)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034875)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	1.16	ALOGPS
logP	0.35	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	290.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	196.72 m³·mol⁻¹	ChemAxon
Polarizability	86.09 Å³	ChemAxon
Number of Rings	7	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-2H]-	304.395	30932474
DeepCCS	[M+Na]+	278.316	30932474
AllCCS	[M+H]+	269.9	32859911
AllCCS	[M+H-H2O]+	270.0	32859911
AllCCS	[M+NH4]+	269.8	32859911
AllCCS	[M+Na]+	269.7	32859911
AllCCS	[M-H]-	251.4	32859911
AllCCS	[M+Na-2H]-	256.6	32859911
AllCCS	[M+HCOO]-	262.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.73 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6453 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	163.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2827.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	429.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	683.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	482.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	965.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	565.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1604.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	435.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	401.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	304.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	99.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide	CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O	4075.7	Standard polar	33892256
(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide	CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O	5283.1	Standard non polar	33892256
(2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide	CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O	6325.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 10V, Positive-QTOF	splash10-06r2-0100209030-a415a0a00b15340b2210	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 20V, Positive-QTOF	splash10-0012-0200509000-efaf131ee09f07a04a37	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 40V, Positive-QTOF	splash10-000i-2300902000-62eb3a5cc6d427fb0fd2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 10V, Negative-QTOF	splash10-03kc-0300029350-fb24daebe7521702b669	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 20V, Negative-QTOF	splash10-03xr-2400009210-bc6db30b2ddf96f8a8b2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 40V, Negative-QTOF	splash10-01r5-9600256000-8f6338dddb90bead6a2f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 10V, Positive-QTOF	splash10-06ub-0000009570-d22e83f62505b957c8b4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 20V, Positive-QTOF	splash10-0032-0100219330-921b8b1714dda5238c6b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 40V, Positive-QTOF	splash10-00xr-3831907210-faf6d8d8de6de50b1ed1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 10V, Negative-QTOF	splash10-00di-0200003090-88ad3d961d995f04256f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 20V, Negative-QTOF	splash10-0nt9-1200006920-7f55e6e40b8d0787c373	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide 40V, Negative-QTOF	splash10-0pvj-8100509000-cef6c5b313d698ec6f21	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB013449

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

76401286

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide (HMDB0034875)

MOL for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D MOL for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D SDF for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D-SDF for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

PDB for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D PDB for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

SMILES for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

INCHI for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

Structure for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

3D Structure for HMDB0034875 ((2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra