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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:13:39 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036985

Secondary Accession Numbers

HMDB36985

Metabolite Identification

Common Name

28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide]

Description

28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-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 small amount of articles have been published on 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide].

Structure

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


  Mrv0541 02241210522D          

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M  END

HMDB0036985
     RDKit          3D
28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]...
201210  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241210522D          

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M  END
> <DATABASE_ID>
HMDB0036985

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C66H104O31/c1-11-26(2)53(83)92-47-28(4)88-58(51(96-54-44(78)39(73)36(70)27(3)87-54)50(47)95-56-46(80)41(75)38(72)32(24-68)90-56)97-60(85)66-20-18-61(5,59(84)86-10)22-30(66)29-12-13-34-62(6)16-15-35(63(7,25-69)33(62)14-17-65(34,9)64(29,8)19-21-66)91-57-49(43(77)42(76)48(93-57)52(81)82)94-55-45(79)40(74)37(71)31(23-67)89-55/h12,26-28,30-51,54-58,67-80H,11,13-25H2,1-10H3,(H,81,82)

> <INCHI_KEY>
BMXDKWQTQUHZDL-UHFFFAOYSA-N

> <FORMULA>
C66H104O31

> <MOLECULAR_WEIGHT>
1393.5134

> <EXACT_MASS>
1392.65615661

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
143.78440914580068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]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}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.15645107233333763

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.810422178582048

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.363941029479185

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428984202

> <JCHEM_POLAR_SURFACE_AREA>
482.4900000000001

> <JCHEM_REFRACTIVITY>
323.70379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036985
     RDKit          3D
28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]...
201210  0  0  0  0  0  0  0  0999 V2000
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M  END

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      -1.767  -2.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.767  -1.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.432  -1.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.900  -1.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.900   0.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.234   1.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.234   2.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.900   3.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.088   4.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.432   2.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.432   1.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.767   0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.102   1.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.434   0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.434  -1.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.102  -1.903   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.102  -3.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.434  -4.213   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.769  -3.443   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.769  -1.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.769  -0.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.101  -1.133   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.436  -1.903   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.436  -3.443   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.770  -4.213   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -11.102  -3.443   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.437  -4.213   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.772  -3.443   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.772  -1.903   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -15.104  -1.133   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.770  -1.133   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -11.102  -1.903   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.437  -1.133   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.437   0.407   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.565  -6.842   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.091  -5.394   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.101  -4.213   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.113  -5.394   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.407   4.398   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.890   4.668   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.364   6.113   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.234  -1.903   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.234  -0.363   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.566   0.407   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -16.439  -3.443   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -15.104  -4.213   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -15.104  -5.753   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.901  -0.363   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.236   0.407   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.568  -0.363   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.568  -1.903   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.236  -2.673   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.901  -1.903   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.236  -4.213   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.903  -2.673   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.303   0.638   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.236   1.947   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -9.770   0.407   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -11.102   1.177   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -11.102   2.717   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.770   3.487   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.436   2.717   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.436   1.177   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.437   3.487   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -12.437   5.027   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -9.770   5.027   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.101   3.487   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.101   0.407   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       8.903  -4.213   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       7.568  -4.983   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.237  -4.983   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.237  -6.523   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.185  -0.048   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.363   0.943   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      13.810   0.407   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.077  -1.100   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.899  -2.090   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      11.451  -1.564   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.991   1.405   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      16.439   0.879   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      15.525  -1.628   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.166  -3.608   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      11.570  -7.293   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      10.271  -2.552   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       7.568   2.717   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       7.568   4.257   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       8.903   5.027   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      10.237   4.257   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      10.237   2.717   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       8.903   1.947   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      11.570   1.947   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      11.570   5.027   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       8.903   6.567   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       6.236   5.027   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       2.352   7.293   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      11.570  -4.213   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -2.332  -3.238   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11   43                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   40                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16    2   15   17   97                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   15   19   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   46                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29                                                            
CONECT   31   32   58                                                       
CONECT   32   26   31   33                                                  
CONECT   33   29   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37                                                       
CONECT   37   19   24   36   38                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40    8   39   41                                                  
CONECT   41   40   95                                                       
CONECT   42   43                                                            
CONECT   43    5   42   44                                                  
CONECT   44   43   48                                                       
CONECT   45   46                                                            
CONECT   46   28   45   47                                                  
CONECT   47   46                                                            
CONECT   48   44   49   53                                                  
CONECT   49   48   50   57                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   48   52                                                       
CONECT   54   52                                                            
CONECT   55   51   69                                                       
CONECT   56   50   73                                                       
CONECT   57   49   85                                                       
CONECT   58   31   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   64                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   67                                                  
CONECT   63   58   62   68                                                  
CONECT   64   60   65                                                       
CONECT   65   64                                                            
CONECT   66   61                                                            
CONECT   67   62                                                            
CONECT   68   63                                                            
CONECT   69   55   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   96                                                  
CONECT   72   71   83                                                       
CONECT   73   56   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   79                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   82                                                  
CONECT   78   73   77   84                                                  
CONECT   79   75   80                                                       
CONECT   80   79                                                            
CONECT   81   76                                                            
CONECT   82   77                                                            
CONECT   83   72                                                            
CONECT   84   78                                                            
CONECT   85   57   86   90                                                  
CONECT   86   85   87   94                                                  
CONECT   87   86   88   93                                                  
CONECT   88   87   89   92                                                  
CONECT   89   88   90   91                                                  
CONECT   90   85   89                                                       
CONECT   91   89                                                            
CONECT   92   88                                                            
CONECT   93   87                                                            
CONECT   94   86                                                            
CONECT   95   41                                                            
CONECT   96   71                                                            
CONECT   97   16                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  212    0
END

COMPND    HMDB0036985
HETATM    1  C1  UNL     1     -10.268  -4.753   0.432  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.190  -5.145   1.879  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.954  -3.920   2.735  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.067  -2.911   2.567  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.619  -3.330   2.569  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.915  -3.141   3.618  1.00  0.00           O  
HETATM    7  O2  UNL     1      -8.061  -2.957   1.354  1.00  0.00           O  
HETATM    8  C6  UNL     1      -6.781  -2.398   1.298  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.874  -3.345   0.585  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.495  -4.049  -0.592  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.610  -2.843   0.257  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.595  -1.498   0.391  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.485  -0.754  -0.005  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.808   0.063   0.905  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.248   0.052   2.072  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.639   0.931   0.600  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.121   1.845  -0.460  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.642   3.157  -0.086  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.484   3.618   1.298  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.856   3.460   1.981  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.243   5.086   1.285  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.952   5.932   1.883  1.00  0.00           O  
HETATM   23  O7  UNL     1      -1.158   5.547   0.559  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.755   6.869   0.413  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.430   2.958   2.140  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.154   1.563   1.890  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.253   1.064   2.021  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.621   0.276   2.996  1.00  0.00           C  
HETATM   29  C22 UNL     1       1.933  -0.332   3.308  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.015   0.244   2.515  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.187  -0.686   2.187  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.501  -1.372   3.536  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.951  -1.762   1.228  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.160  -2.243   0.472  1.00  0.00           C  
HETATM   35  C28 UNL     1       6.163  -1.160   0.127  1.00  0.00           C  
HETATM   36  O8  UNL     1       7.252  -1.775  -0.488  1.00  0.00           O  
HETATM   37  C29 UNL     1       7.365  -1.458  -1.812  1.00  0.00           C  
HETATM   38  O9  UNL     1       7.183  -2.653  -2.567  1.00  0.00           O  
HETATM   39  C30 UNL     1       6.781  -2.253  -3.815  1.00  0.00           C  
HETATM   40  C31 UNL     1       6.830  -3.454  -4.711  1.00  0.00           C  
HETATM   41  O10 UNL     1       6.486  -3.312  -5.908  1.00  0.00           O  
HETATM   42  O11 UNL     1       7.240  -4.662  -4.236  1.00  0.00           O  
HETATM   43  C32 UNL     1       7.489  -1.103  -4.426  1.00  0.00           C  
HETATM   44  O12 UNL     1       7.817  -1.463  -5.756  1.00  0.00           O  
HETATM   45  C33 UNL     1       8.717  -0.616  -3.710  1.00  0.00           C  
HETATM   46  O13 UNL     1       8.809   0.757  -3.865  1.00  0.00           O  
HETATM   47  C34 UNL     1       8.706  -0.968  -2.232  1.00  0.00           C  
HETATM   48  O14 UNL     1       9.679  -1.899  -1.918  1.00  0.00           O  
HETATM   49  C35 UNL     1      10.679  -1.425  -1.090  1.00  0.00           C  
HETATM   50  O15 UNL     1      10.954  -2.354  -0.131  1.00  0.00           O  
HETATM   51  C36 UNL     1      11.959  -2.004   0.742  1.00  0.00           C  
HETATM   52  C37 UNL     1      11.768  -0.724   1.481  1.00  0.00           C  
HETATM   53  O16 UNL     1      12.906  -0.560   2.307  1.00  0.00           O  
HETATM   54  C38 UNL     1      13.260  -2.046  -0.027  1.00  0.00           C  
HETATM   55  O17 UNL     1      14.356  -1.915   0.788  1.00  0.00           O  
HETATM   56  C39 UNL     1      13.176  -1.052  -1.144  1.00  0.00           C  
HETATM   57  O18 UNL     1      14.275  -1.295  -1.994  1.00  0.00           O  
HETATM   58  C40 UNL     1      11.947  -1.355  -1.974  1.00  0.00           C  
HETATM   59  O19 UNL     1      11.764  -0.245  -2.802  1.00  0.00           O  
HETATM   60  C41 UNL     1       6.598  -0.439   1.357  1.00  0.00           C  
HETATM   61  C42 UNL     1       7.521   0.722   1.043  1.00  0.00           C  
HETATM   62  C43 UNL     1       7.303  -1.310   2.358  1.00  0.00           C  
HETATM   63  O20 UNL     1       8.461  -1.892   1.834  1.00  0.00           O  
HETATM   64  C44 UNL     1       5.350   0.209   1.919  1.00  0.00           C  
HETATM   65  C45 UNL     1       5.051   1.370   1.040  1.00  0.00           C  
HETATM   66  C46 UNL     1       3.684   1.301   0.380  1.00  0.00           C  
HETATM   67  C47 UNL     1       2.647   1.250   1.494  1.00  0.00           C  
HETATM   68  C48 UNL     1       2.933   2.622   2.197  1.00  0.00           C  
HETATM   69  C49 UNL     1       1.276   1.392   0.988  1.00  0.00           C  
HETATM   70  C50 UNL     1       1.187   2.824   0.446  1.00  0.00           C  
HETATM   71  C51 UNL     1       0.787   0.577  -0.191  1.00  0.00           C  
HETATM   72  C52 UNL     1      -0.611   0.018  -0.004  1.00  0.00           C  
HETATM   73  C53 UNL     1      -5.829  -0.992  -0.394  1.00  0.00           C  
HETATM   74  O21 UNL     1      -5.633   0.226  -0.969  1.00  0.00           O  
HETATM   75  C54 UNL     1      -5.777   0.148  -2.351  1.00  0.00           C  
HETATM   76  O22 UNL     1      -4.513   0.309  -2.990  1.00  0.00           O  
HETATM   77  C55 UNL     1      -4.670  -0.231  -4.268  1.00  0.00           C  
HETATM   78  C56 UNL     1      -3.351  -0.591  -4.917  1.00  0.00           C  
HETATM   79  C57 UNL     1      -5.406   0.827  -5.070  1.00  0.00           C  
HETATM   80  O23 UNL     1      -5.504   0.465  -6.387  1.00  0.00           O  
HETATM   81  C58 UNL     1      -6.792   0.919  -4.444  1.00  0.00           C  
HETATM   82  O24 UNL     1      -7.497   1.946  -5.072  1.00  0.00           O  
HETATM   83  C59 UNL     1      -6.727   1.125  -2.945  1.00  0.00           C  
HETATM   84  O25 UNL     1      -6.349   2.449  -2.707  1.00  0.00           O  
HETATM   85  C60 UNL     1      -6.910  -1.031   0.692  1.00  0.00           C  
HETATM   86  O26 UNL     1      -8.142  -0.642   0.295  1.00  0.00           O  
HETATM   87  C61 UNL     1      -8.493   0.551   0.918  1.00  0.00           C  
HETATM   88  O27 UNL     1      -8.641   1.523  -0.063  1.00  0.00           O  
HETATM   89  C62 UNL     1      -8.559   2.807   0.467  1.00  0.00           C  
HETATM   90  C63 UNL     1      -9.173   3.775  -0.493  1.00  0.00           C  
HETATM   91  O28 UNL     1      -9.118   5.096   0.011  1.00  0.00           O  
HETATM   92  C64 UNL     1      -9.105   2.894   1.854  1.00  0.00           C  
HETATM   93  O29 UNL     1      -9.656   4.141   2.038  1.00  0.00           O  
HETATM   94  C65 UNL     1     -10.190   1.854   2.051  1.00  0.00           C  
HETATM   95  O30 UNL     1     -10.675   2.031   3.341  1.00  0.00           O  
HETATM   96  C66 UNL     1      -9.676   0.443   1.836  1.00  0.00           C  
HETATM   97  O31 UNL     1      -9.191   0.036   3.094  1.00  0.00           O  
HETATM   98  H1  UNL     1      -9.618  -5.457  -0.158  1.00  0.00           H  
HETATM   99  H2  UNL     1     -11.323  -4.865   0.035  1.00  0.00           H  
HETATM  100  H3  UNL     1      -9.943  -3.717   0.234  1.00  0.00           H  
HETATM  101  H4  UNL     1      -9.453  -5.941   2.081  1.00  0.00           H  
HETATM  102  H5  UNL     1     -11.190  -5.550   2.177  1.00  0.00           H  
HETATM  103  H6  UNL     1     -10.043  -4.258   3.816  1.00  0.00           H  
HETATM  104  H7  UNL     1     -11.090  -2.600   1.511  1.00  0.00           H  
HETATM  105  H8  UNL     1     -12.052  -3.356   2.842  1.00  0.00           H  
HETATM  106  H9  UNL     1     -10.906  -2.078   3.288  1.00  0.00           H  
HETATM  107  H10 UNL     1      -6.389  -2.340   2.359  1.00  0.00           H  
HETATM  108  H11 UNL     1      -5.640  -4.171   1.328  1.00  0.00           H  
HETATM  109  H12 UNL     1      -5.805  -4.086  -1.467  1.00  0.00           H  
HETATM  110  H13 UNL     1      -6.720  -5.136  -0.382  1.00  0.00           H  
HETATM  111  H14 UNL     1      -7.493  -3.614  -0.882  1.00  0.00           H  
HETATM  112  H15 UNL     1      -4.805  -1.313   1.506  1.00  0.00           H  
HETATM  113  H16 UNL     1      -2.944   1.305  -1.035  1.00  0.00           H  
HETATM  114  H17 UNL     1      -1.325   1.948  -1.247  1.00  0.00           H  
HETATM  115  H18 UNL     1      -2.109   3.920  -0.755  1.00  0.00           H  
HETATM  116  H19 UNL     1      -3.711   3.333  -0.387  1.00  0.00           H  
HETATM  117  H20 UNL     1      -4.497   2.824   1.342  1.00  0.00           H  
HETATM  118  H21 UNL     1      -3.717   2.877   2.929  1.00  0.00           H  
HETATM  119  H22 UNL     1      -4.325   4.426   2.144  1.00  0.00           H  
HETATM  120  H23 UNL     1      -1.598   7.542   0.150  1.00  0.00           H  
HETATM  121  H24 UNL     1      -0.152   7.252   1.262  1.00  0.00           H  
HETATM  122  H25 UNL     1      -0.056   6.912  -0.478  1.00  0.00           H  
HETATM  123  H26 UNL     1      -0.527   3.578   2.164  1.00  0.00           H  
HETATM  124  H27 UNL     1      -1.820   3.148   3.208  1.00  0.00           H  
HETATM  125  H28 UNL     1      -1.742   1.011   2.696  1.00  0.00           H  
HETATM  126  H29 UNL     1      -0.245   0.044   3.697  1.00  0.00           H  
HETATM  127  H30 UNL     1       2.004  -0.147   4.439  1.00  0.00           H  
HETATM  128  H31 UNL     1       1.883  -1.453   3.284  1.00  0.00           H  
HETATM  129  H32 UNL     1       3.590   0.832   3.366  1.00  0.00           H  
HETATM  130  H33 UNL     1       3.653  -1.248   4.262  1.00  0.00           H  
HETATM  131  H34 UNL     1       4.519  -2.477   3.438  1.00  0.00           H  
HETATM  132  H35 UNL     1       5.358  -0.919   4.043  1.00  0.00           H  
HETATM  133  H36 UNL     1       3.570  -2.696   1.756  1.00  0.00           H  
HETATM  134  H37 UNL     1       3.157  -1.610   0.466  1.00  0.00           H  
HETATM  135  H38 UNL     1       5.679  -3.048   1.018  1.00  0.00           H  
HETATM  136  H39 UNL     1       4.849  -2.695  -0.507  1.00  0.00           H  
HETATM  137  H40 UNL     1       5.700  -0.458  -0.615  1.00  0.00           H  
HETATM  138  H41 UNL     1       6.554  -0.749  -2.143  1.00  0.00           H  
HETATM  139  H42 UNL     1       5.668  -2.044  -3.718  1.00  0.00           H  
HETATM  140  H43 UNL     1       8.022  -5.204  -4.635  1.00  0.00           H  
HETATM  141  H44 UNL     1       6.735  -0.279  -4.565  1.00  0.00           H  
HETATM  142  H45 UNL     1       8.757  -1.306  -5.951  1.00  0.00           H  
HETATM  143  H46 UNL     1       9.589  -1.055  -4.227  1.00  0.00           H  
HETATM  144  H47 UNL     1       9.217   1.052  -4.705  1.00  0.00           H  
HETATM  145  H48 UNL     1       8.952  -0.049  -1.678  1.00  0.00           H  
HETATM  146  H49 UNL     1      10.533  -0.388  -0.774  1.00  0.00           H  
HETATM  147  H50 UNL     1      12.015  -2.827   1.510  1.00  0.00           H  
HETATM  148  H51 UNL     1      11.625   0.166   0.846  1.00  0.00           H  
HETATM  149  H52 UNL     1      10.930  -0.820   2.187  1.00  0.00           H  
HETATM  150  H53 UNL     1      13.016   0.392   2.565  1.00  0.00           H  
HETATM  151  H54 UNL     1      13.309  -3.055  -0.495  1.00  0.00           H  
HETATM  152  H55 UNL     1      14.182  -2.391   1.645  1.00  0.00           H  
HETATM  153  H56 UNL     1      13.225  -0.008  -0.842  1.00  0.00           H  
HETATM  154  H57 UNL     1      14.882  -1.993  -1.622  1.00  0.00           H  
HETATM  155  H58 UNL     1      12.077  -2.250  -2.576  1.00  0.00           H  
HETATM  156  H59 UNL     1      12.610   0.245  -2.971  1.00  0.00           H  
HETATM  157  H60 UNL     1       7.196   1.658   1.610  1.00  0.00           H  
HETATM  158  H61 UNL     1       7.641   0.936  -0.022  1.00  0.00           H  
HETATM  159  H62 UNL     1       8.561   0.593   1.421  1.00  0.00           H  
HETATM  160  H63 UNL     1       7.613  -0.782   3.262  1.00  0.00           H  
HETATM  161  H64 UNL     1       6.665  -2.201   2.559  1.00  0.00           H  
HETATM  162  H65 UNL     1       8.853  -1.341   1.119  1.00  0.00           H  
HETATM  163  H66 UNL     1       5.673   0.633   2.917  1.00  0.00           H  
HETATM  164  H67 UNL     1       5.738   1.484   0.152  1.00  0.00           H  
HETATM  165  H68 UNL     1       5.148   2.353   1.559  1.00  0.00           H  
HETATM  166  H69 UNL     1       3.625   2.323  -0.086  1.00  0.00           H  
HETATM  167  H70 UNL     1       3.568   0.578  -0.401  1.00  0.00           H  
HETATM  168  H71 UNL     1       3.378   3.350   1.543  1.00  0.00           H  
HETATM  169  H72 UNL     1       2.097   2.961   2.789  1.00  0.00           H  
HETATM  170  H73 UNL     1       3.750   2.440   2.985  1.00  0.00           H  
HETATM  171  H74 UNL     1       1.554   3.601   1.082  1.00  0.00           H  
HETATM  172  H75 UNL     1       1.787   2.740  -0.532  1.00  0.00           H  
HETATM  173  H76 UNL     1       0.224   3.109   0.047  1.00  0.00           H  
HETATM  174  H77 UNL     1       0.756   1.153  -1.140  1.00  0.00           H  
HETATM  175  H78 UNL     1       1.427  -0.297  -0.404  1.00  0.00           H  
HETATM  176  H79 UNL     1      -0.600  -0.943   0.588  1.00  0.00           H  
HETATM  177  H80 UNL     1      -0.985  -0.283  -1.005  1.00  0.00           H  
HETATM  178  H81 UNL     1      -6.033  -1.720  -1.180  1.00  0.00           H  
HETATM  179  H82 UNL     1      -6.073  -0.880  -2.631  1.00  0.00           H  
HETATM  180  H83 UNL     1      -5.303  -1.121  -4.185  1.00  0.00           H  
HETATM  181  H84 UNL     1      -2.673  -0.961  -4.119  1.00  0.00           H  
HETATM  182  H85 UNL     1      -2.896   0.272  -5.430  1.00  0.00           H  
HETATM  183  H86 UNL     1      -3.551  -1.454  -5.596  1.00  0.00           H  
HETATM  184  H87 UNL     1      -4.942   1.832  -4.975  1.00  0.00           H  
HETATM  185  H88 UNL     1      -6.450   0.588  -6.680  1.00  0.00           H  
HETATM  186  H89 UNL     1      -7.308  -0.029  -4.695  1.00  0.00           H  
HETATM  187  H90 UNL     1      -6.921   2.476  -5.682  1.00  0.00           H  
HETATM  188  H91 UNL     1      -7.746   0.931  -2.569  1.00  0.00           H  
HETATM  189  H92 UNL     1      -5.429   2.609  -3.086  1.00  0.00           H  
HETATM  190  H93 UNL     1      -6.498  -0.301   1.464  1.00  0.00           H  
HETATM  191  H94 UNL     1      -7.638   0.889   1.559  1.00  0.00           H  
HETATM  192  H95 UNL     1      -7.464   3.050   0.501  1.00  0.00           H  
HETATM  193  H96 UNL     1      -8.554   3.833  -1.435  1.00  0.00           H  
HETATM  194  H97 UNL     1     -10.193   3.522  -0.802  1.00  0.00           H  
HETATM  195  H98 UNL     1      -8.151   5.374  -0.057  1.00  0.00           H  
HETATM  196  H99 UNL     1      -8.276   2.752   2.579  1.00  0.00           H  
HETATM  197  HA0 UNL     1     -10.580   4.236   1.677  1.00  0.00           H  
HETATM  198  HA1 UNL     1     -11.011   2.105   1.349  1.00  0.00           H  
HETATM  199  HA2 UNL     1     -11.632   1.776   3.420  1.00  0.00           H  
HETATM  200  HA3 UNL     1     -10.498  -0.176   1.460  1.00  0.00           H  
HETATM  201  HA4 UNL     1      -9.859   0.230   3.818  1.00  0.00           H  
CONECT    1    2   98   99  100
CONECT    2    3  101  102
CONECT    3    4    5  103
CONECT    4  104  105  106
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   85  107
CONECT    9   10   11  108
CONECT   10  109  110  111
CONECT   11   12
CONECT   12   13   73  112
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   26   72
CONECT   17   18  113  114
CONECT   18   19  115  116
CONECT   19   20   21   25
CONECT   20  117  118  119
CONECT   21   22   22   23
CONECT   23   24
CONECT   24  120  121  122
CONECT   25   26  123  124
CONECT   26   27  125
CONECT   27   28   28   69
CONECT   28   29  126
CONECT   29   30  127  128
CONECT   30   31   67  129
CONECT   31   32   33   64
CONECT   32  130  131  132
CONECT   33   34  133  134
CONECT   34   35  135  136
CONECT   35   36   60  137
CONECT   36   37
CONECT   37   38   47  138
CONECT   38   39
CONECT   39   40   43  139
CONECT   40   41   41   42
CONECT   42  140
CONECT   43   44   45  141
CONECT   44  142
CONECT   45   46   47  143
CONECT   46  144
CONECT   47   48  145
CONECT   48   49
CONECT   49   50   58  146
CONECT   50   51
CONECT   51   52   54  147
CONECT   52   53  148  149
CONECT   53  150
CONECT   54   55   56  151
CONECT   55  152
CONECT   56   57   58  153
CONECT   57  154
CONECT   58   59  155
CONECT   59  156
CONECT   60   61   62   64
CONECT   61  157  158  159
CONECT   62   63  160  161
CONECT   63  162
CONECT   64   65  163
CONECT   65   66  164  165
CONECT   66   67  166  167
CONECT   67   68   69
CONECT   68  168  169  170
CONECT   69   70   71
CONECT   70  171  172  173
CONECT   71   72  174  175
CONECT   72  176  177
CONECT   73   74   85  178
CONECT   74   75
CONECT   75   76   83  179
CONECT   76   77
CONECT   77   78   79  180
CONECT   78  181  182  183
CONECT   79   80   81  184
CONECT   80  185
CONECT   81   82   83  186
CONECT   82  187
CONECT   83   84  188
CONECT   84  189
CONECT   85   86  190
CONECT   86   87
CONECT   87   88   96  191
CONECT   88   89
CONECT   89   90   92  192
CONECT   90   91  193  194
CONECT   91  195
CONECT   92   93   94  196
CONECT   93  197
CONECT   94   95   96  198
CONECT   95  199
CONECT   96   97  200
CONECT   97  201
END

HMDB0036985
     RDKit          3D
28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]...
201210  0  0  0  0  0  0  0  0999 V2000
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  -10.4978   -0.1758    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8595    0.2304    3.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioic acid 3-[galactosyl-(1->2)-glucuronide]	Generator
3,4-Dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]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}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₆₆H₁₀₄O₃₁

Average Molecular Weight

1393.5134

Monoisotopic Molecular Weight

1392.65615661

IUPAC Name

3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]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}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

325489-37-0

SMILES

CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C66H104O31/c1-11-26(2)53(83)92-47-28(4)88-58(51(96-54-44(78)39(73)36(70)27(3)87-54)50(47)95-56-46(80)41(75)38(72)32(24-68)90-56)97-60(85)66-20-18-61(5,59(84)86-10)22-30(66)29-12-13-34-62(6)16-15-35(63(7,25-69)33(62)14-17-65(34,9)64(29,8)19-21-66)91-57-49(43(77)42(76)48(93-57)52(81)82)94-55-45(79)40(74)37(71)31(23-67)89-55/h12,26-28,30-51,54-58,67-80H,11,13-25H2,1-10H3,(H,81,82)

InChI Key

BMXDKWQTQUHZDL-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Hydroxy acid
Methyl ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organooxygen compound
Carbonyl group
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036985)

Biofluid or Excreta

Blood (HMDB: HMDB0036985)
Urine (HMDB: HMDB0036985)

Organ

Liver (HMDB: HMDB0036985)
Kidney (HMDB: HMDB0036985)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0036985)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036985)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036985)

Source

Endogenous

Endogenous (HMDB: HMDB0036985)

Animal

Animal (HMDB: HMDB0036985)

Exogenous

Food

Food (HMDB: HMDB0036985)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036985)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036985)

Cellular process

Cell signaling (HMDB: HMDB0036985)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036985)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036985)

Nutrient

Nutrient (HMDB: HMDB0036985)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036985)

Emulsifier (HMDB: HMDB0036985)

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	0.89 g/L	ALOGPS
logP	0.88	ALOGPS
logP	-0.16	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	482.49 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	323.7 m³·mol⁻¹	ChemAxon
Polarizability	143.78 Å³	ChemAxon
Number of Rings	10	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]-	395.564	30932474
DeepCCS	[M+Na]+	369.341	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-01ti-8196112060-579183972a663640fc23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-02cl-9141011041-ed233047ee8932e16db3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-017l-9423011021-0359fe38a38842f1514d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-0200-3957000030-94a2f25642e3809399fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-03mi-5933000020-65c23ee238a0ef207032	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-0imi-5910000000-6aef653ef5b52d325c3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 10V, Positive-QTOF	splash10-003f-4089000010-9ac23c11a4e06fce8bcb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 20V, Positive-QTOF	splash10-002o-3359010060-cf1b6de125c70170c615	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 40V, Positive-QTOF	splash10-0aou-4239020020-dc2ca1c1454a6580c6b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 10V, Negative-QTOF	splash10-0udl-0128000090-62c15abe0c2430087fe2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 20V, Negative-QTOF	splash10-000x-2329000000-86326c748cf5330dba1c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] 40V, Negative-QTOF	splash10-0lfr-9131000010-8d4233cb929eccd5ef7e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015957

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

131752124

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 ]
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Showing metabocard for 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] (HMDB0036985)

MOL for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D MOL for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D SDF for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D-SDF for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

PDB for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D PDB for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

SMILES for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

INCHI for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

Structure for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D Structure for HMDB0036985 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra