NP-MRD: Showing NP-Card for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0336049)

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Record Information

Version

2.0

Created at

2024-09-11 04:30:26 UTC

Updated at

2024-09-11 04:30:26 UTC

NP-MRD ID

NP0336049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester

Description

Based on a literature review very few articles have been published on Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307022D          

110121  0  0  0  0            999 V2000
   10.9891    3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0488    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 05262307022D          

110121  0  0  0  0            999 V2000
   10.9891    3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0336049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C72H112O38/c1-25-51(104-59-45(87)38(80)30(77)22-96-59)44(86)49(91)61(98-25)109-57-55(107-62-47(89)42(84)40(82)32(20-73)101-62)52(100-27(3)76)26(2)99-64(57)110-66(95)72-17-16-67(4,5)18-29(72)28-10-11-35-68(6)14-13-37(69(7,24-75)34(68)12-15-70(35,8)71(28,9)19-36(72)79)103-65-56(108-63-48(90)43(85)41(83)33(21-74)102-63)53(50(92)54(106-65)58(93)94)105-60-46(88)39(81)31(78)23-97-60/h10,24-26,29-57,59-65,73-74,77-92H,11-23H2,1-9H3,(H,93,94)

> <INCHI_KEY>
OWVXRCQFFFWXGZ-UHFFFAOYNA-N

> <FORMULA>
C72H112O38

> <MOLECULAR_WEIGHT>
1585.65

> <EXACT_MASS>
1584.683159166

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
160.6467455448101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-4.380093488666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.65991330618563

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826181604574

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7391450977695686

> <JCHEM_POLAR_SURFACE_AREA>
591.1000000000004

> <JCHEM_REFRACTIVITY>
356.8492999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      20.513   5.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.013  -1.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.292  -2.065   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.689   7.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.668   7.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.010   2.665   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.666  -2.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.691   2.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.011   0.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.677   4.205   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.344   3.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.344  -1.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.343   1.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.676   1.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.677  -0.415   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.012   5.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.012   4.205   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.345   5.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.345   1.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.348  -1.185   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.993  -2.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.014  11.905   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.993   1.895   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.686  -2.365   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.014   5.745   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.013   0.355   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.681  -1.185   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.011   3.435   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.345   4.205   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.348  12.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.327   1.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.348   0.355   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.659  -3.495   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.010  -0.415   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.344   1.895   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.678   1.895   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.343  -0.415   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.682  11.905   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.327  -0.415   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.682   1.125   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.659  -5.035   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.682   2.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.326  -5.805   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.681   8.055   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.682  10.365   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.993  -1.185   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.348   3.435   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.992  -5.035   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.347   7.285   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.992   1.125   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.014   7.285   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.347   1.125   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.992  -0.415   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.658   1.895   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.347   2.665   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.658  -1.185   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.013   3.435   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.658   3.435   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.348   9.595   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.659  -0.415   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.347   5.745   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.014   2.665   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.992  -3.495   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.679   2.665   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.325  -0.415   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.012   2.665   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.678   6.515   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.010   1.125   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.676  -1.185   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.677   1.125   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.011   1.895   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.678   3.435   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      21.682  -1.955   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -10.327  -3.495   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       1.213  -3.812   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      19.014  -1.955   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      20.348  14.215   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -11.660   1.895   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.305   0.488   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      23.015  12.675   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -11.660  -1.185   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      23.015   0.355   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -8.993  -5.805   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      23.015   3.435   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -6.326  -7.345   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      17.681   9.595   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      23.015   9.595   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -9.898  -2.431   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      20.348   4.975   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -3.658  -5.805   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      15.013   8.055   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -6.326   1.895   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -4.992   4.205   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -2.325   4.205   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      11.012   1.125   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      19.014  10.365   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -7.659   1.125   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      17.681   4.975   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      13.679   1.125   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      17.681   0.355   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      19.014   1.125   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -6.326  -2.725   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -0.991  -1.185   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      20.348   8.055   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -6.326  -1.185   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -2.325   1.125   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      17.681   3.435   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -3.658  -2.725   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      15.013   4.975   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      12.346   3.435   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   67                                                            
CONECT    5   67                                                            
CONECT    6   68                                                            
CONECT    7   69                                                            
CONECT    8   70                                                            
CONECT    9   71                                                            
CONECT   10   11   28                                                       
CONECT   11   10   35                                                       
CONECT   12   15   34                                                       
CONECT   13   14   37                                                       
CONECT   14   13   68                                                       
CONECT   15   12   70                                                       
CONECT   16   17   67                                                       
CONECT   17   16   72                                                       
CONECT   18   29   67                                                       
CONECT   19   36   71                                                       
CONECT   20   32   73                                                       
CONECT   21   33   74                                                       
CONECT   22   30   96                                                       
CONECT   23   31   97                                                       
CONECT   24   69   75                                                       
CONECT   25    1   51   98                                                  
CONECT   26    2   52   99                                                  
CONECT   27    3   76  100                                                  
CONECT   28   10   29   71                                                  
CONECT   29   18   28   72                                                  
CONECT   30   22   38   77                                                  
CONECT   31   23   39   78                                                  
CONECT   32   20   40  101                                                  
CONECT   33   21   41  102                                                  
CONECT   34   12   68   69                                                  
CONECT   35   11   68   70                                                  
CONECT   36   19   72   79                                                  
CONECT   37   13   69  103                                                  
CONECT   38   30   45   80                                                  
CONECT   39   31   46   81                                                  
CONECT   40   32   42   82                                                  
CONECT   41   33   43   83                                                  
CONECT   42   40   47   84                                                  
CONECT   43   41   48   85                                                  
CONECT   44   49   51   86                                                  
CONECT   45   38   59   87                                                  
CONECT   46   39   60   88                                                  
CONECT   47   42   62   89                                                  
CONECT   48   43   63   90                                                  
CONECT   49   44   61   91                                                  
CONECT   50   53   54   92                                                  
CONECT   51   25   44  104                                                  
CONECT   52   26   55  100                                                  
CONECT   53   50   56  105                                                  
CONECT   54   50   58  106                                                  
CONECT   55   52   57  107                                                  
CONECT   56   53   65  108                                                  
CONECT   57   55   64  109                                                  
CONECT   58   54   93   94                                                  
CONECT   59   45   96  104                                                  
CONECT   60   46   97  105                                                  
CONECT   61   49   98  109                                                  
CONECT   62   47  101  107                                                  
CONECT   63   48  102  108                                                  
CONECT   64   57   99  110                                                  
CONECT   65   56  103  106                                                  
CONECT   66   72   95  110                                                  
CONECT   67    4    5   16   18                                             
CONECT   68    6   14   34   35                                             
CONECT   69    7   24   34   37                                             
CONECT   70    8   15   35   71                                             
CONECT   71    9   19   28   70                                             
CONECT   72   17   29   36   66                                             
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   24                                                            
CONECT   76   27                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   50                                                            
CONECT   93   58                                                            
CONECT   94   58                                                            
CONECT   95   66                                                            
CONECT   96   22   59                                                       
CONECT   97   23   60                                                       
CONECT   98   25   61                                                       
CONECT   99   26   64                                                       
CONECT  100   27   52                                                       
CONECT  101   32   62                                                       
CONECT  102   33   63                                                       
CONECT  103   37   65                                                       
CONECT  104   51   59                                                       
CONECT  105   53   60                                                       
CONECT  106   54   65                                                       
CONECT  107   55   62                                                       
CONECT  108   56   63                                                       
CONECT  109   57   61                                                       
CONECT  110   64   66                                                       
MASTER        0    0    0    0    0    0    0    0  110    0  242    0
END

View in JSmol

Synonyms

Value	Source
Quillaate 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester	Generator

Chemical Formula

C₇₂H₁₁₂O₃₈

Average Mass

1585.6500 Da

Monoisotopic Mass

1584.68316 Da

IUPAC Name

6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

InChI Identifier

InChI=1/C72H112O38/c1-25-51(104-59-45(87)38(80)30(77)22-96-59)44(86)49(91)61(98-25)109-57-55(107-62-47(89)42(84)40(82)32(20-73)101-62)52(100-27(3)76)26(2)99-64(57)110-66(95)72-17-16-67(4,5)18-29(72)28-10-11-35-68(6)14-13-37(69(7,24-75)34(68)12-15-70(35,8)71(28,9)19-36(72)79)103-65-56(108-63-48(90)43(85)41(83)33(21-74)102-63)53(50(92)54(106-65)58(93)94)105-60-46(88)39(81)31(78)23-97-60/h10,24-26,29-57,59-65,73-74,77-92H,11-23H2,1-9H3,(H,93,94)

InChI Key

OWVXRCQFFFWXGZ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-4.4	ChemAxon
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	591.1 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	356.85 m³·mol⁻¹	ChemAxon
Polarizability	160.65 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0336049)

MOL for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D MOL for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D SDF for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D-SDF for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

PDB for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D PDB for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

SMILES for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

INCHI for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

Structure for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D Structure for NP0336049 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)