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Showing metabocard for (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside (HMDB0035437)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:25:22 UTC
Update Date2022-03-07 02:54:30 UTC
HMDB IDHMDB0035437
Secondary Accession Numbers
  • HMDB35437
Metabolite Identification
Common Name(2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside
Description(2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862719
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035437 ((2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)


  Mrv0541 05061308272D          

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M  END
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3D MOL for HMDB0035437 ((2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

HMDB0035437
     RDKit          3D
(2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)...
183192  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0035437 ((2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)


  Mrv0541 05061308272D          

 87 96  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035437

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C57H96O30/c1-20(18-77-50-44(73)40(69)37(66)31(14-58)80-50)6-9-57(76-5)21(2)35-30(87-57)11-24-22-10-26(62)25-12-29(27(63)13-56(25,4)23(22)7-8-55(24,35)3)79-52-46(75)42(71)47(34(17-61)83-52)84-54-49(86-53-45(74)41(70)38(67)32(15-59)81-53)48(39(68)33(16-60)82-54)85-51-43(72)36(65)28(64)19-78-51/h20-54,58-75H,6-19H2,1-5H3

> <INCHI_KEY>
VJFMEKSHTFKNOP-UHFFFAOYSA-N

> <FORMULA>
C57H96O30

> <MOLECULAR_WEIGHT>
1261.3541

> <EXACT_MASS>
1260.598641732

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
131.16340043151632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15,19-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-5.793203823666664

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.096387392101137

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677197821976872

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672686771973492

> <JCHEM_POLAR_SURFACE_AREA>
474.90000000000026

> <JCHEM_REFRACTIVITY>
286.7352

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15,19-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035437 ((2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

HMDB0035437
     RDKit          3D
(2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)...
183192  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0035437 ((2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

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      13.687   3.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.152   6.393   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.419   4.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.257   2.436   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.841   6.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.529   5.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.591   3.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.924   3.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.624   4.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.924  -0.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.723   1.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.077  -1.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.077   1.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.056  11.766   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.629 -14.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.079  -7.573   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.077  -6.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.966   6.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.413 -12.963   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.061   5.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.628   4.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.924   0.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.591   1.666   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.258   1.666   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.257  -0.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.590  -1.414   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.410   0.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.413 -14.503   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.411  -0.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.628   2.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.682  10.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.859 -14.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.746  -8.343   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.411  -5.263   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.723   3.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.080 -15.273   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.213  10.198   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.948 -15.168   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.746  -9.883   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.840   8.791   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.435 -14.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.078  -5.263   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.746 -14.503   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.934   7.545   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.834 -13.282   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.078  -3.723   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.745  -6.033   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.412 -10.653   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.078  -9.883   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.403   7.706   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.746 -12.963   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.744  -2.953   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.745 -12.193   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.078  -8.343   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.258   3.206   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.257   0.897   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.093   4.452   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.961  13.012   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.718 -13.389   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -9.413  -8.343   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -0.077  -7.574   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.590  -2.954   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.744   1.667   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -10.747 -15.273   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.080 -16.813   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      19.119  11.444   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.549 -16.656   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -8.079 -10.653   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      20.371   8.630   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.475 -15.809   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -5.412  -6.033   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.120 -15.910   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      18.561   6.138   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -5.145 -13.174   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -5.412  -2.953   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       9.413   5.958   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      15.498   6.460   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -8.080 -12.193   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -2.744  -1.413   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      15.777   9.113   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -1.257 -12.592   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -5.412  -7.573   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -1.411  -3.723   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -2.745  -7.573   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -5.412 -12.193   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -2.745 -10.653   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       9.093   2.912   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   55                                                            
CONECT    4   56                                                            
CONECT    5   76                                                            
CONECT    6    9   20                                                       
CONECT    7    8   23                                                       
CONECT    8    7   55                                                       
CONECT    9    6   57                                                       
CONECT   10   22   26                                                       
CONECT   11   24   30                                                       
CONECT   12   25   29                                                       
CONECT   13   27   56                                                       
CONECT   14   31   58                                                       
CONECT   15   32   59                                                       
CONECT   16   33   60                                                       
CONECT   17   34   61                                                       
CONECT   18   20   77                                                       
CONECT   19   28   78                                                       
CONECT   20    1    6   18                                                  
CONECT   21    2   35   57                                                  
CONECT   22   10   23   24                                                  
CONECT   23    7   22   56                                                  
CONECT   24   11   22   55                                                  
CONECT   25   12   26   56                                                  
CONECT   26   10   25   62                                                  
CONECT   27   13   29   63                                                  
CONECT   28   19   36   64                                                  
CONECT   29   12   27   79                                                  
CONECT   30   11   35   87                                                  
CONECT   31   14   37   80                                                  
CONECT   32   15   38   81                                                  
CONECT   33   16   39   82                                                  
CONECT   34   17   47   83                                                  
CONECT   35   21   30   55                                                  
CONECT   36   28   43   65                                                  
CONECT   37   31   40   66                                                  
CONECT   38   32   41   67                                                  
CONECT   39   33   48   68                                                  
CONECT   40   37   44   69                                                  
CONECT   41   38   45   70                                                  
CONECT   42   46   47   71                                                  
CONECT   43   36   51   72                                                  
CONECT   44   40   50   73                                                  
CONECT   45   41   53   74                                                  
CONECT   46   42   52   75                                                  
CONECT   47   34   42   84                                                  
CONECT   48   39   49   85                                                  
CONECT   49   48   54   86                                                  
CONECT   50   44   77   80                                                  
CONECT   51   43   78   85                                                  
CONECT   52   46   79   83                                                  
CONECT   53   45   81   86                                                  
CONECT   54   49   82   84                                                  
CONECT   55    3    8   24   35                                             
CONECT   56    4   13   23   25                                             
CONECT   57    9   21   76   87                                             
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76    5   57                                                       
CONECT   77   18   50                                                       
CONECT   78   19   51                                                       
CONECT   79   29   52                                                       
CONECT   80   31   50                                                       
CONECT   81   32   53                                                       
CONECT   82   33   54                                                       
CONECT   83   34   52                                                       
CONECT   84   47   54                                                       
CONECT   85   48   51                                                       
CONECT   86   49   53                                                       
CONECT   87   30   57                                                       
MASTER        0    0    0    0    0    0    0    0   87    0  192    0
END
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3D PDB for HMDB0035437 ((2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

COMPND    HMDB0035437
HETATM    1  C1  UNL     1       9.849  -2.622   0.716  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.953  -1.592   0.784  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.118  -1.475  -0.295  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.868  -1.038  -1.511  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.466   0.293  -1.468  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.486   0.768  -0.556  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.281   0.804   0.907  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.913   0.302  -0.837  1.00  0.00           C  
HETATM    9  O2  UNL     1      12.751   0.867   0.144  1.00  0.00           O  
HETATM   10  C8  UNL     1      14.087   0.540  -0.040  1.00  0.00           C  
HETATM   11  O3  UNL     1      14.836   1.683  -0.241  1.00  0.00           O  
HETATM   12  C9  UNL     1      16.194   1.537  -0.193  1.00  0.00           C  
HETATM   13  C10 UNL     1      16.742   2.013  -1.544  1.00  0.00           C  
HETATM   14  O4  UNL     1      16.371   3.357  -1.698  1.00  0.00           O  
HETATM   15  C11 UNL     1      16.691   0.136  -0.002  1.00  0.00           C  
HETATM   16  O5  UNL     1      16.419  -0.631  -1.132  1.00  0.00           O  
HETATM   17  C12 UNL     1      16.013  -0.435   1.234  1.00  0.00           C  
HETATM   18  O6  UNL     1      16.354  -1.787   1.268  1.00  0.00           O  
HETATM   19  C13 UNL     1      14.534  -0.283   1.150  1.00  0.00           C  
HETATM   20  O7  UNL     1      13.956   0.183   2.338  1.00  0.00           O  
HETATM   21  O8  UNL     1       7.232  -0.355  -0.043  1.00  0.00           O  
HETATM   22  C14 UNL     1       6.226  -0.536  -0.955  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.939   0.172  -0.529  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.662  -0.546   0.786  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.348  -0.175   1.371  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.806   0.966   0.512  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.508   1.515   1.126  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.674   1.976   2.404  1.00  0.00           O  
HETATM   29  C20 UNL     1       0.529   0.361   1.007  1.00  0.00           C  
HETATM   30  C21 UNL     1      -0.818   0.872   1.331  1.00  0.00           C  
HETATM   31  C22 UNL     1      -1.871  -0.236   1.365  1.00  0.00           C  
HETATM   32  O10 UNL     1      -3.003   0.370   1.871  1.00  0.00           O  
HETATM   33  C23 UNL     1      -3.990   0.535   0.959  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.058   1.880   0.492  1.00  0.00           O  
HETATM   35  C24 UNL     1      -4.868   1.890  -0.648  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.682   3.231  -1.320  1.00  0.00           C  
HETATM   37  O12 UNL     1      -3.346   3.439  -1.673  1.00  0.00           O  
HETATM   38  C26 UNL     1      -6.319   1.708  -0.305  1.00  0.00           C  
HETATM   39  O13 UNL     1      -7.092   1.262  -1.359  1.00  0.00           O  
HETATM   40  C27 UNL     1      -7.871   2.160  -1.970  1.00  0.00           C  
HETATM   41  O14 UNL     1      -7.540   2.241  -3.329  1.00  0.00           O  
HETATM   42  C28 UNL     1      -7.539   1.062  -4.000  1.00  0.00           C  
HETATM   43  C29 UNL     1      -6.112   0.504  -4.161  1.00  0.00           C  
HETATM   44  O15 UNL     1      -6.229  -0.685  -4.873  1.00  0.00           O  
HETATM   45  C30 UNL     1      -8.392   0.035  -3.388  1.00  0.00           C  
HETATM   46  O16 UNL     1      -8.884  -0.773  -4.446  1.00  0.00           O  
HETATM   47  C31 UNL     1      -9.602   0.481  -2.590  1.00  0.00           C  
HETATM   48  O17 UNL     1     -10.208  -0.411  -1.932  1.00  0.00           O  
HETATM   49  C32 UNL     1     -10.887  -1.257  -1.366  1.00  0.00           C  
HETATM   50  O18 UNL     1     -11.069  -1.273   0.019  1.00  0.00           O  
HETATM   51  C33 UNL     1     -12.027  -2.136   0.436  1.00  0.00           C  
HETATM   52  C34 UNL     1     -12.435  -3.231  -0.474  1.00  0.00           C  
HETATM   53  O19 UNL     1     -13.595  -2.910  -1.181  1.00  0.00           O  
HETATM   54  C35 UNL     1     -11.332  -3.721  -1.346  1.00  0.00           C  
HETATM   55  O20 UNL     1     -10.766  -4.906  -0.859  1.00  0.00           O  
HETATM   56  C36 UNL     1     -10.301  -2.679  -1.638  1.00  0.00           C  
HETATM   57  O21 UNL     1      -9.277  -2.825  -0.703  1.00  0.00           O  
HETATM   58  C37 UNL     1      -9.362   1.796  -1.874  1.00  0.00           C  
HETATM   59  O22 UNL     1      -9.881   1.941  -0.632  1.00  0.00           O  
HETATM   60  C38 UNL     1     -10.734   3.039  -0.502  1.00  0.00           C  
HETATM   61  O23 UNL     1     -10.203   3.985   0.333  1.00  0.00           O  
HETATM   62  C39 UNL     1     -10.453   3.875   1.665  1.00  0.00           C  
HETATM   63  C40 UNL     1      -9.872   2.684   2.358  1.00  0.00           C  
HETATM   64  O24 UNL     1     -10.286   1.461   1.897  1.00  0.00           O  
HETATM   65  C41 UNL     1     -11.944   4.004   1.884  1.00  0.00           C  
HETATM   66  O25 UNL     1     -12.267   3.869   3.224  1.00  0.00           O  
HETATM   67  C42 UNL     1     -12.713   2.982   1.092  1.00  0.00           C  
HETATM   68  O26 UNL     1     -12.890   1.786   1.789  1.00  0.00           O  
HETATM   69  C43 UNL     1     -12.162   2.743  -0.272  1.00  0.00           C  
HETATM   70  O27 UNL     1     -12.511   1.413  -0.608  1.00  0.00           O  
HETATM   71  C44 UNL     1      -6.451   0.966   0.972  1.00  0.00           C  
HETATM   72  O28 UNL     1      -7.600   0.147   0.869  1.00  0.00           O  
HETATM   73  C45 UNL     1      -5.312   0.025   1.322  1.00  0.00           C  
HETATM   74  O29 UNL     1      -5.405  -0.228   2.690  1.00  0.00           O  
HETATM   75  C46 UNL     1      -1.435  -1.410   2.129  1.00  0.00           C  
HETATM   76  O30 UNL     1      -1.560  -1.318   3.509  1.00  0.00           O  
HETATM   77  C47 UNL     1      -0.044  -1.887   1.718  1.00  0.00           C  
HETATM   78  C48 UNL     1       0.964  -0.775   1.859  1.00  0.00           C  
HETATM   79  C49 UNL     1       0.998  -0.422   3.340  1.00  0.00           C  
HETATM   80  C50 UNL     1       2.349  -1.273   1.504  1.00  0.00           C  
HETATM   81  C51 UNL     1       2.415  -2.091   0.258  1.00  0.00           C  
HETATM   82  C52 UNL     1       3.724  -2.805   0.209  1.00  0.00           C  
HETATM   83  C53 UNL     1       4.933  -1.972   0.519  1.00  0.00           C  
HETATM   84  C54 UNL     1       5.628  -2.580   1.743  1.00  0.00           C  
HETATM   85  C55 UNL     1       5.833  -1.987  -0.668  1.00  0.00           C  
HETATM   86  C56 UNL     1       7.171  -2.611  -0.492  1.00  0.00           C  
HETATM   87  C57 UNL     1       7.504  -3.300  -1.823  1.00  0.00           C  
HETATM   88  H1  UNL     1       9.300  -3.613   0.633  1.00  0.00           H  
HETATM   89  H2  UNL     1      10.659  -2.546   0.001  1.00  0.00           H  
HETATM   90  H3  UNL     1      10.335  -2.684   1.732  1.00  0.00           H  
HETATM   91  H4  UNL     1       8.240  -1.113  -2.441  1.00  0.00           H  
HETATM   92  H5  UNL     1       9.736  -1.777  -1.628  1.00  0.00           H  
HETATM   93  H6  UNL     1       9.862   0.566  -2.533  1.00  0.00           H  
HETATM   94  H7  UNL     1       8.614   1.090  -1.421  1.00  0.00           H  
HETATM   95  H8  UNL     1      10.593   1.915  -0.837  1.00  0.00           H  
HETATM   96  H9  UNL     1       9.257   0.966   1.264  1.00  0.00           H  
HETATM   97  H10 UNL     1      10.822   1.752   1.290  1.00  0.00           H  
HETATM   98  H11 UNL     1      10.855   0.017   1.473  1.00  0.00           H  
HETATM   99  H12 UNL     1      11.999  -0.789  -0.806  1.00  0.00           H  
HETATM  100  H13 UNL     1      12.219   0.732  -1.795  1.00  0.00           H  
HETATM  101  H14 UNL     1      14.158  -0.100  -0.936  1.00  0.00           H  
HETATM  102  H15 UNL     1      16.694   2.195   0.553  1.00  0.00           H  
HETATM  103  H16 UNL     1      17.843   2.017  -1.476  1.00  0.00           H  
HETATM  104  H17 UNL     1      16.401   1.374  -2.364  1.00  0.00           H  
HETATM  105  H18 UNL     1      16.948   3.872  -1.087  1.00  0.00           H  
HETATM  106  H19 UNL     1      17.792   0.193   0.136  1.00  0.00           H  
HETATM  107  H20 UNL     1      17.092  -1.376  -1.116  1.00  0.00           H  
HETATM  108  H21 UNL     1      16.401   0.111   2.124  1.00  0.00           H  
HETATM  109  H22 UNL     1      15.957  -2.165   0.426  1.00  0.00           H  
HETATM  110  H23 UNL     1      14.084  -1.302   0.990  1.00  0.00           H  
HETATM  111  H24 UNL     1      14.009  -0.531   3.026  1.00  0.00           H  
HETATM  112  H25 UNL     1       6.465  -0.345  -1.998  1.00  0.00           H  
HETATM  113  H26 UNL     1       5.224   1.234  -0.383  1.00  0.00           H  
HETATM  114  H27 UNL     1       4.220  -0.029  -1.315  1.00  0.00           H  
HETATM  115  H28 UNL     1       5.470  -0.172   1.476  1.00  0.00           H  
HETATM  116  H29 UNL     1       3.482   0.287   2.390  1.00  0.00           H  
HETATM  117  H30 UNL     1       2.482   0.578  -0.488  1.00  0.00           H  
HETATM  118  H31 UNL     1       3.489   1.810   0.472  1.00  0.00           H  
HETATM  119  H32 UNL     1       1.159   2.295   0.397  1.00  0.00           H  
HETATM  120  H33 UNL     1       1.191   2.844   2.472  1.00  0.00           H  
HETATM  121  H34 UNL     1       0.558   0.017  -0.047  1.00  0.00           H  
HETATM  122  H35 UNL     1      -0.805   1.466   2.264  1.00  0.00           H  
HETATM  123  H36 UNL     1      -1.153   1.553   0.523  1.00  0.00           H  
HETATM  124  H37 UNL     1      -2.091  -0.487   0.284  1.00  0.00           H  
HETATM  125  H38 UNL     1      -3.652   0.018   0.004  1.00  0.00           H  
HETATM  126  H39 UNL     1      -4.451   1.134  -1.330  1.00  0.00           H  
HETATM  127  H40 UNL     1      -5.139   4.072  -0.799  1.00  0.00           H  
HETATM  128  H41 UNL     1      -5.215   3.153  -2.312  1.00  0.00           H  
HETATM  129  H42 UNL     1      -2.978   2.590  -1.989  1.00  0.00           H  
HETATM  130  H43 UNL     1      -6.679   2.773  -0.129  1.00  0.00           H  
HETATM  131  H44 UNL     1      -7.832   3.215  -1.595  1.00  0.00           H  
HETATM  132  H45 UNL     1      -7.827   1.295  -5.073  1.00  0.00           H  
HETATM  133  H46 UNL     1      -5.499   1.198  -4.725  1.00  0.00           H  
HETATM  134  H47 UNL     1      -5.697   0.239  -3.166  1.00  0.00           H  
HETATM  135  H48 UNL     1      -5.753  -1.451  -4.448  1.00  0.00           H  
HETATM  136  H49 UNL     1      -7.744  -0.655  -2.803  1.00  0.00           H  
HETATM  137  H50 UNL     1      -8.424  -1.629  -4.517  1.00  0.00           H  
HETATM  138  H51 UNL     1     -10.315   0.805  -3.445  1.00  0.00           H  
HETATM  139  H52 UNL     1     -11.966  -1.398  -1.757  1.00  0.00           H  
HETATM  140  H53 UNL     1     -11.653  -2.599   1.398  1.00  0.00           H  
HETATM  141  H54 UNL     1     -12.933  -1.551   0.783  1.00  0.00           H  
HETATM  142  H55 UNL     1     -12.738  -4.117   0.168  1.00  0.00           H  
HETATM  143  H56 UNL     1     -14.072  -2.225  -0.615  1.00  0.00           H  
HETATM  144  H57 UNL     1     -11.796  -4.022  -2.330  1.00  0.00           H  
HETATM  145  H58 UNL     1     -11.380  -5.401  -0.270  1.00  0.00           H  
HETATM  146  H59 UNL     1      -9.857  -2.709  -2.637  1.00  0.00           H  
HETATM  147  H60 UNL     1      -9.115  -3.807  -0.532  1.00  0.00           H  
HETATM  148  H61 UNL     1      -9.902   2.586  -2.510  1.00  0.00           H  
HETATM  149  H62 UNL     1     -10.701   3.533  -1.537  1.00  0.00           H  
HETATM  150  H63 UNL     1      -9.988   4.782   2.154  1.00  0.00           H  
HETATM  151  H64 UNL     1     -10.165   2.720   3.445  1.00  0.00           H  
HETATM  152  H65 UNL     1      -8.764   2.753   2.352  1.00  0.00           H  
HETATM  153  H66 UNL     1     -10.320   0.743   2.546  1.00  0.00           H  
HETATM  154  H67 UNL     1     -12.231   5.021   1.555  1.00  0.00           H  
HETATM  155  H68 UNL     1     -13.261   3.927   3.300  1.00  0.00           H  
HETATM  156  H69 UNL     1     -13.747   3.405   0.982  1.00  0.00           H  
HETATM  157  H70 UNL     1     -13.762   1.740   2.239  1.00  0.00           H  
HETATM  158  H71 UNL     1     -12.789   3.348  -1.012  1.00  0.00           H  
HETATM  159  H72 UNL     1     -12.369   1.338  -1.598  1.00  0.00           H  
HETATM  160  H73 UNL     1      -6.684   1.640   1.849  1.00  0.00           H  
HETATM  161  H74 UNL     1      -7.529  -0.617   1.509  1.00  0.00           H  
HETATM  162  H75 UNL     1      -5.527  -0.972   0.836  1.00  0.00           H  
HETATM  163  H76 UNL     1      -5.378   0.613   3.203  1.00  0.00           H  
HETATM  164  H77 UNL     1      -2.111  -2.277   1.847  1.00  0.00           H  
HETATM  165  H78 UNL     1      -1.286  -2.153   3.919  1.00  0.00           H  
HETATM  166  H79 UNL     1      -0.155  -2.072   0.608  1.00  0.00           H  
HETATM  167  H80 UNL     1       0.181  -2.783   2.295  1.00  0.00           H  
HETATM  168  H81 UNL     1       0.993  -1.421   3.866  1.00  0.00           H  
HETATM  169  H82 UNL     1       0.168   0.235   3.645  1.00  0.00           H  
HETATM  170  H83 UNL     1       1.940   0.050   3.662  1.00  0.00           H  
HETATM  171  H84 UNL     1       2.639  -1.958   2.352  1.00  0.00           H  
HETATM  172  H85 UNL     1       2.280  -1.500  -0.670  1.00  0.00           H  
HETATM  173  H86 UNL     1       1.626  -2.898   0.208  1.00  0.00           H  
HETATM  174  H87 UNL     1       3.663  -3.682   0.904  1.00  0.00           H  
HETATM  175  H88 UNL     1       3.794  -3.269  -0.816  1.00  0.00           H  
HETATM  176  H89 UNL     1       5.757  -3.661   1.643  1.00  0.00           H  
HETATM  177  H90 UNL     1       6.542  -2.016   2.009  1.00  0.00           H  
HETATM  178  H91 UNL     1       4.962  -2.439   2.646  1.00  0.00           H  
HETATM  179  H92 UNL     1       5.305  -2.330  -1.594  1.00  0.00           H  
HETATM  180  H93 UNL     1       7.220  -3.401   0.263  1.00  0.00           H  
HETATM  181  H94 UNL     1       7.065  -2.747  -2.664  1.00  0.00           H  
HETATM  182  H95 UNL     1       6.993  -4.299  -1.800  1.00  0.00           H  
HETATM  183  H96 UNL     1       8.575  -3.409  -1.985  1.00  0.00           H  
CONECT    1    2   88   89   90
CONECT    2    3
CONECT    3    4   21   86
CONECT    4    5   91   92
CONECT    5    6   93   94
CONECT    6    7    8   95
CONECT    7   96   97   98
CONECT    8    9   99  100
CONECT    9   10
CONECT   10   11   19  101
CONECT   11   12
CONECT   12   13   15  102
CONECT   13   14  103  104
CONECT   14  105
CONECT   15   16   17  106
CONECT   16  107
CONECT   17   18   19  108
CONECT   18  109
CONECT   19   20  110
CONECT   20  111
CONECT   21   22
CONECT   22   23   85  112
CONECT   23   24  113  114
CONECT   24   25   83  115
CONECT   25   26   80  116
CONECT   26   27  117  118
CONECT   27   28   29  119
CONECT   28  120
CONECT   29   30   78  121
CONECT   30   31  122  123
CONECT   31   32   75  124
CONECT   32   33
CONECT   33   34   73  125
CONECT   34   35
CONECT   35   36   38  126
CONECT   36   37  127  128
CONECT   37  129
CONECT   38   39   71  130
CONECT   39   40
CONECT   40   41   58  131
CONECT   41   42
CONECT   42   43   45  132
CONECT   43   44  133  134
CONECT   44  135
CONECT   45   46   47  136
CONECT   46  137
CONECT   47   48   58  138
CONECT   48   49
CONECT   49   50   56  139
CONECT   50   51
CONECT   51   52  140  141
CONECT   52   53   54  142
CONECT   53  143
CONECT   54   55   56  144
CONECT   55  145
CONECT   56   57  146
CONECT   57  147
CONECT   58   59  148
CONECT   59   60
CONECT   60   61   69  149
CONECT   61   62
CONECT   62   63   65  150
CONECT   63   64  151  152
CONECT   64  153
CONECT   65   66   67  154
CONECT   66  155
CONECT   67   68   69  156
CONECT   68  157
CONECT   69   70  158
CONECT   70  159
CONECT   71   72   73  160
CONECT   72  161
CONECT   73   74  162
CONECT   74  163
CONECT   75   76   77  164
CONECT   76  165
CONECT   77   78  166  167
CONECT   78   79   80
CONECT   79  168  169  170
CONECT   80   81  171
CONECT   81   82  172  173
CONECT   82   83  174  175
CONECT   83   84   85
CONECT   84  176  177  178
CONECT   85   86  179
CONECT   86   87  180
CONECT   87  181  182  183
END
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SMILES for HMDB0035437 ((2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C
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INCHI for HMDB0035437 ((2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside)

InChI=1S/C57H96O30/c1-20(18-77-50-44(73)40(69)37(66)31(14-58)80-50)6-9-57(76-5)21(2)35-30(87-57)11-24-22-10-26(62)25-12-29(27(63)13-56(25,4)23(22)7-8-55(24,35)3)79-52-46(75)42(71)47(34(17-61)83-52)84-54-49(86-53-45(74)41(70)38(67)32(15-59)81-53)48(39(68)33(16-60)82-54)85-51-43(72)36(65)28(64)19-78-51/h20-54,58-75H,6-19H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC57H96O30
Average Molecular Weight1261.3541
Monoisotopic Molecular Weight1260.598641732
IUPAC Name2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15,19-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15,19-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number256650-98-3
SMILES
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C
InChI Identifier
InChI=1S/C57H96O30/c1-20(18-77-50-44(73)40(69)37(66)31(14-58)80-50)6-9-57(76-5)21(2)35-30(87-57)11-24-22-10-26(62)25-12-29(27(63)13-56(25,4)23(22)7-8-55(24,35)3)79-52-46(75)42(71)47(34(17-61)83-52)84-54-49(86-53-45(74)41(70)38(67)32(15-59)81-53)48(39(68)33(16-60)82-54)85-51-43(72)36(65)28(64)19-78-51/h20-54,58-75H,6-19H2,1-5H3
InChI KeyVJFMEKSHTFKNOP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.56 g/LALOGPS
logP-1.6ALOGPS
logP-5.8ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count30ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area474.9 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity286.74 m³·mol⁻¹ChemAxon
Polarizability131.16 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 10V, Positive-QTOFsplash10-000x-7590007323-6d26508de4fc6dc6fa362016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 20V, Positive-QTOFsplash10-01rx-4520209326-62c1a6fccf0868eb9ee82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 40V, Positive-QTOFsplash10-0296-3440209126-24672bf87bb7829580492016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 10V, Negative-QTOFsplash10-0006-6790003111-878ed180ad61f1f4f2d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 20V, Negative-QTOFsplash10-0006-3960004120-cad8ac45bef7fe4537882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 40V, Negative-QTOFsplash10-0006-3911006021-3b20d4d25fe2e41858b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 10V, Negative-QTOFsplash10-0a4i-1490000000-77b8843bdcc7bb010bc02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 20V, Negative-QTOFsplash10-0a4r-7940000000-d963890007bb7d99f0302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 40V, Negative-QTOFsplash10-052f-9411000001-448d6fdec888e8434e892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 10V, Positive-QTOFsplash10-03dl-2090100001-1829d0d04eff5226ae072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 20V, Positive-QTOFsplash10-03fr-1984213004-50ab5c635523148cfbca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside 40V, Positive-QTOFsplash10-0bt9-5931101006-63a1fd04e6b750347f3b2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014118
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751754
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.