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Showing metabocard for (3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside] (HMDB0036567)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:43:28 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036567
Secondary Accession Numbers
  • HMDB36567
Metabolite Identification
Common Name(3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside]
Description(3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside] 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. Based on a literature review a significant number of articles have been published on (3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside].
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036567 ((3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside])

  Mrv0541 05061309122D          

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M  END
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3D MOL for HMDB0036567 ((3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside])

HMDB0036567
     RDKit          3D
(3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xyl...
153162  0  0  0  0  0  0  0  0999 V2000
   14.9024   -0.3714   -2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036567 ((3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside])

  Mrv0541 05061309122D          

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M  END
> <DATABASE_ID>
HMDB0036567

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(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)C4CC(=O)C23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C50H78O25/c1-17-5-6-50(67-15-17)18(2)32-27(75-50)8-21-19-7-23(54)22-9-26(24(55)11-48(22,3)20(19)10-31(57)49(21,32)4)68-45-40(65)37(62)41(30(14-53)71-45)72-47-43(74-46-39(64)36(61)34(59)28(12-51)69-46)42(35(60)29(13-52)70-47)73-44-38(63)33(58)25(56)16-66-44/h17-23,25-30,32-47,51-54,56,58-65H,5-16H2,1-4H3

> <INCHI_KEY>
WNOJNAYYPHOSGO-UHFFFAOYSA-N

> <FORMULA>
C50H78O25

> <MOLECULAR_WEIGHT>
1079.1393

> <EXACT_MASS>
1078.483218046

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
111.09022516173923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dione

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-3.7597359826666668

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.1937792273296

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755228142915035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352

> <JCHEM_POLAR_SURFACE_AREA>
389.4300000000002

> <JCHEM_REFRACTIVITY>
245.85640000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036567 ((3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside])

HMDB0036567
     RDKit          3D
(3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xyl...
153162  0  0  0  0  0  0  0  0999 V2000
   14.9024   -0.3714   -2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6820   -0.5306   -1.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5486    0.6750   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1996    0.8953   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0865    0.0608   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4034   -0.9456   -1.7009 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3908   -0.5866   -2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0934    0.9158   -1.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901    0.3642   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7436    1.3226   -0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5973   -0.7720    1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.5952    2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6654   -0.5168    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2161    0.1553    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4188   -0.5773    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8971    1.5515   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9564    1.9907   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3052    0.8483    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4843   -1.3066   -3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0865    1.1973   -1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414    1.8562    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0841   -3.5173    3.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581   -3.0759    5.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293   -2.4658    4.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7921   -3.5300    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -0.6533    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906   -0.7070    4.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    1.5177   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    0.7820   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    1.5990    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    2.6537    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.1044    2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -1.8275    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -2.6965    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -1.7532   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -1.8881   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.8159    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -2.2327   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -0.8611   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831   -1.1306    2.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9723   -0.1475    2.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3654    0.7101    2.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4310    1.1950    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0615   -0.3437    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5943   -2.2772    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2870   -2.5555    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0047   -2.4752   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 75153  1  0
M  END
Download

PDB for HMDB0036567 ((3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside])

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      -1.028   7.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.394   5.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.437   6.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.685   6.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.467   6.344   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.987   6.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.436  10.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.112   9.886   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.357   9.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.900   6.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.975   6.409   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.578  21.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.273  11.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.431  13.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.035   8.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.884  15.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.491   7.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.626   6.952   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.745   8.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.591   7.606   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.208   8.803   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.820   9.072   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.974  10.359   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.512   6.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.575  16.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.203   7.875   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.744   9.179   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.424  20.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.426  12.361   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.277  12.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.362   6.141   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.994   7.659   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.729  17.955   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.961  20.350   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.118  13.737   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.808  19.063   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.660  10.806   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.191  17.866   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.116  17.687   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.969   9.430   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.814  12.093   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.272  15.024   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.734  14.935   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.500  16.490   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.432   9.340   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.579  17.597   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.043  13.558   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.128   7.696   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.516   7.427   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.531   8.035   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.040  21.458   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      25.810  11.164   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      17.122  14.666   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.665  11.735   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      15.358   5.212   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      30.112  16.758   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.671   4.764   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      28.420  19.332   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      23.653  21.726   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      25.655  13.827   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      25.345  19.153   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      21.198  10.896   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      26.263  19.404   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      24.557  17.143   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      19.815   8.143   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      26.346  15.203   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.555   9.226   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      16.741   7.964   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      20.733  18.884   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      21.889  12.272   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      16.586  10.627   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      19.506  13.469   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      23.963  16.400   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      20.888  16.221   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.222   9.411   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5    6   17                                                       
CONECT    6    5   50                                                       
CONECT    7   19   23                                                       
CONECT    8   21   27                                                       
CONECT    9   22   26                                                       
CONECT   10   20   31                                                       
CONECT   11   24   48                                                       
CONECT   12   28   51                                                       
CONECT   13   29   52                                                       
CONECT   14   30   53                                                       
CONECT   15   17   67                                                       
CONECT   16   25   66                                                       
CONECT   17    1    5   15                                                  
CONECT   18    2   32   50                                                  
CONECT   19    7   20   21                                                  
CONECT   20   10   19   48                                                  
CONECT   21    8   19   49                                                  
CONECT   22    9   23   48                                                  
CONECT   23    7   22   54                                                  
CONECT   24   11   26   55                                                  
CONECT   25   16   33   56                                                  
CONECT   26    9   24   68                                                  
CONECT   27    8   32   75                                                  
CONECT   28   12   34   69                                                  
CONECT   29   13   35   70                                                  
CONECT   30   14   41   71                                                  
CONECT   31   10   49   57                                                  
CONECT   32   18   27   49                                                  
CONECT   33   25   38   58                                                  
CONECT   34   28   36   59                                                  
CONECT   35   29   42   60                                                  
CONECT   36   34   39   61                                                  
CONECT   37   40   41   62                                                  
CONECT   38   33   44   63                                                  
CONECT   39   36   46   64                                                  
CONECT   40   37   45   65                                                  
CONECT   41   30   37   72                                                  
CONECT   42   35   43   73                                                  
CONECT   43   42   47   74                                                  
CONECT   44   38   66   73                                                  
CONECT   45   40   68   71                                                  
CONECT   46   39   69   74                                                  
CONECT   47   43   70   72                                                  
CONECT   48    3   11   20   22                                             
CONECT   49    4   21   31   32                                             
CONECT   50    6   18   67   75                                             
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   31                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   16   44                                                       
CONECT   67   15   50                                                       
CONECT   68   26   45                                                       
CONECT   69   28   46                                                       
CONECT   70   29   47                                                       
CONECT   71   30   45                                                       
CONECT   72   41   47                                                       
CONECT   73   42   44                                                       
CONECT   74   43   46                                                       
CONECT   75   27   50                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  168    0
END
Download

3D PDB for HMDB0036567 ((3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside])

COMPND    HMDB0036567
HETATM    1  C1  UNL     1      14.902  -0.371  -2.626  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.682  -0.531  -1.761  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.549   0.675  -0.888  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.200   0.895  -0.315  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.087   0.061  -0.820  1.00  0.00           C  
HETATM    6  O1  UNL     1      11.403  -0.946  -1.701  1.00  0.00           O  
HETATM    7  C6  UNL     1      12.391  -0.587  -2.580  1.00  0.00           C  
HETATM    8  O2  UNL     1      10.093   0.916  -1.365  1.00  0.00           O  
HETATM    9  C7  UNL     1       8.890   0.364  -0.998  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.744   1.323  -0.875  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.190   1.069   0.486  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.708   1.019   0.641  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.002   2.025  -0.202  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.823   1.514  -0.945  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.010   2.596  -1.284  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.977   0.555  -0.145  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.912   1.322   0.681  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.899   0.399   1.237  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.016  -0.014   0.276  1.00  0.00           O  
HETATM   20  C16 UNL     1      -1.312  -0.009   0.714  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.799  -1.247   0.605  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.494  -1.641  -0.495  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.561  -2.131  -1.562  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.635  -1.196  -1.962  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.430  -0.620  -1.011  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.568  -0.598  -0.196  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.764  -0.750  -0.832  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.125  -2.150  -0.685  1.00  0.00           O  
HETATM   29  C21 UNL     1      -7.305  -2.404  -1.316  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.948  -3.382  -2.471  1.00  0.00           C  
HETATM   31  O9  UNL     1      -6.027  -2.738  -3.327  1.00  0.00           O  
HETATM   32  C23 UNL     1      -7.982  -1.239  -1.988  1.00  0.00           C  
HETATM   33  O10 UNL     1      -7.430  -0.921  -3.236  1.00  0.00           O  
HETATM   34  C24 UNL     1      -8.125  -0.091  -1.064  1.00  0.00           C  
HETATM   35  O11 UNL     1      -8.098   1.111  -1.797  1.00  0.00           O  
HETATM   36  C25 UNL     1      -9.150   1.945  -1.422  1.00  0.00           C  
HETATM   37  O12 UNL     1     -10.015   2.277  -2.432  1.00  0.00           O  
HETATM   38  C26 UNL     1     -11.053   3.036  -1.851  1.00  0.00           C  
HETATM   39  C27 UNL     1     -10.573   4.435  -1.496  1.00  0.00           C  
HETATM   40  O13 UNL     1     -11.025   5.337  -2.428  1.00  0.00           O  
HETATM   41  C28 UNL     1      -9.058   4.424  -1.447  1.00  0.00           C  
HETATM   42  O14 UNL     1      -8.562   5.557  -0.828  1.00  0.00           O  
HETATM   43  C29 UNL     1      -8.606   3.186  -0.710  1.00  0.00           C  
HETATM   44  O15 UNL     1      -9.018   3.227   0.626  1.00  0.00           O  
HETATM   45  C30 UNL     1      -6.885  -0.002  -0.171  1.00  0.00           C  
HETATM   46  O16 UNL     1      -7.242  -0.789   0.956  1.00  0.00           O  
HETATM   47  C31 UNL     1      -7.240  -0.126   2.144  1.00  0.00           C  
HETATM   48  O17 UNL     1      -8.464  -0.254   2.797  1.00  0.00           O  
HETATM   49  C32 UNL     1      -8.799  -1.596   2.806  1.00  0.00           C  
HETATM   50  C33 UNL     1     -10.186  -1.743   3.438  1.00  0.00           C  
HETATM   51  O18 UNL     1     -11.066  -1.007   2.662  1.00  0.00           O  
HETATM   52  C34 UNL     1      -7.869  -2.452   3.592  1.00  0.00           C  
HETATM   53  O19 UNL     1      -8.040  -2.277   4.975  1.00  0.00           O  
HETATM   54  C35 UNL     1      -6.433  -2.175   3.271  1.00  0.00           C  
HETATM   55  O20 UNL     1      -6.053  -3.027   2.232  1.00  0.00           O  
HETATM   56  C36 UNL     1      -6.153  -0.730   3.013  1.00  0.00           C  
HETATM   57  O21 UNL     1      -6.120  -0.096   4.257  1.00  0.00           O  
HETATM   58  C37 UNL     1      -2.810   0.733  -1.139  1.00  0.00           C  
HETATM   59  O22 UNL     1      -1.996   0.883  -2.262  1.00  0.00           O  
HETATM   60  C38 UNL     1      -2.058   1.109   0.084  1.00  0.00           C  
HETATM   61  O23 UNL     1      -1.210   2.176  -0.293  1.00  0.00           O  
HETATM   62  C39 UNL     1       1.597  -0.772   1.931  1.00  0.00           C  
HETATM   63  O24 UNL     1       0.894  -1.595   2.434  1.00  0.00           O  
HETATM   64  C40 UNL     1       3.071  -0.825   1.945  1.00  0.00           C  
HETATM   65  C41 UNL     1       3.665  -0.517   0.572  1.00  0.00           C  
HETATM   66  C42 UNL     1       3.382  -1.813  -0.228  1.00  0.00           C  
HETATM   67  C43 UNL     1       5.120  -0.365   0.667  1.00  0.00           C  
HETATM   68  C44 UNL     1       5.935  -1.250  -0.257  1.00  0.00           C  
HETATM   69  C45 UNL     1       7.238  -1.404   0.495  1.00  0.00           C  
HETATM   70  O25 UNL     1       7.651  -2.510   0.655  1.00  0.00           O  
HETATM   71  C46 UNL     1       7.905  -0.222   0.978  1.00  0.00           C  
HETATM   72  C47 UNL     1       7.935  -0.179   2.516  1.00  0.00           C  
HETATM   73  C48 UNL     1       9.216   0.155   0.494  1.00  0.00           C  
HETATM   74  C49 UNL     1      10.419  -0.577   0.423  1.00  0.00           C  
HETATM   75  C50 UNL     1      10.487  -2.041   0.255  1.00  0.00           C  
HETATM   76  H1  UNL     1      15.786  -0.732  -2.055  1.00  0.00           H  
HETATM   77  H2  UNL     1      14.812  -0.911  -3.588  1.00  0.00           H  
HETATM   78  H3  UNL     1      15.100   0.717  -2.791  1.00  0.00           H  
HETATM   79  H4  UNL     1      13.693  -1.485  -1.170  1.00  0.00           H  
HETATM   80  H5  UNL     1      14.324   0.602  -0.084  1.00  0.00           H  
HETATM   81  H6  UNL     1      13.897   1.551  -1.507  1.00  0.00           H  
HETATM   82  H7  UNL     1      11.956   1.991  -0.476  1.00  0.00           H  
HETATM   83  H8  UNL     1      12.305   0.848   0.817  1.00  0.00           H  
HETATM   84  H9  UNL     1      12.209   0.455  -2.907  1.00  0.00           H  
HETATM   85  H10 UNL     1      12.484  -1.307  -3.417  1.00  0.00           H  
HETATM   86  H11 UNL     1       8.592  -0.552  -1.503  1.00  0.00           H  
HETATM   87  H12 UNL     1       8.190   2.345  -0.981  1.00  0.00           H  
HETATM   88  H13 UNL     1       7.087   1.197  -1.723  1.00  0.00           H  
HETATM   89  H14 UNL     1       7.641   1.856   1.149  1.00  0.00           H  
HETATM   90  H15 UNL     1       5.543   1.383   1.712  1.00  0.00           H  
HETATM   91  H16 UNL     1       4.643   2.928   0.383  1.00  0.00           H  
HETATM   92  H17 UNL     1       5.719   2.470  -0.929  1.00  0.00           H  
HETATM   93  H18 UNL     1       4.112   1.065  -1.928  1.00  0.00           H  
HETATM   94  H19 UNL     1       3.557   3.233  -1.785  1.00  0.00           H  
HETATM   95  H20 UNL     1       2.303   0.070  -0.927  1.00  0.00           H  
HETATM   96  H21 UNL     1       2.466   1.938   1.390  1.00  0.00           H  
HETATM   97  H22 UNL     1       1.451   1.999  -0.094  1.00  0.00           H  
HETATM   98  H23 UNL     1       0.327   0.837   2.076  1.00  0.00           H  
HETATM   99  H24 UNL     1      -1.299   0.235   1.846  1.00  0.00           H  
HETATM  100  H25 UNL     1      -3.101  -2.601  -0.235  1.00  0.00           H  
HETATM  101  H26 UNL     1      -2.108  -2.484  -2.469  1.00  0.00           H  
HETATM  102  H27 UNL     1      -0.947  -2.996  -1.155  1.00  0.00           H  
HETATM  103  H28 UNL     1       0.085  -1.577  -2.486  1.00  0.00           H  
HETATM  104  H29 UNL     1      -3.792  -0.881  -2.024  1.00  0.00           H  
HETATM  105  H30 UNL     1      -5.731  -0.603  -1.908  1.00  0.00           H  
HETATM  106  H31 UNL     1      -8.009  -2.990  -0.662  1.00  0.00           H  
HETATM  107  H32 UNL     1      -6.419  -4.260  -2.064  1.00  0.00           H  
HETATM  108  H33 UNL     1      -7.827  -3.635  -3.064  1.00  0.00           H  
HETATM  109  H34 UNL     1      -5.355  -3.377  -3.676  1.00  0.00           H  
HETATM  110  H35 UNL     1      -9.061  -1.538  -2.249  1.00  0.00           H  
HETATM  111  H36 UNL     1      -8.068  -0.338  -3.709  1.00  0.00           H  
HETATM  112  H37 UNL     1      -9.035  -0.113  -0.405  1.00  0.00           H  
HETATM  113  H38 UNL     1      -9.731   1.389  -0.637  1.00  0.00           H  
HETATM  114  H39 UNL     1     -11.393   2.520  -0.907  1.00  0.00           H  
HETATM  115  H40 UNL     1     -11.894   3.075  -2.557  1.00  0.00           H  
HETATM  116  H41 UNL     1     -10.919   4.727  -0.481  1.00  0.00           H  
HETATM  117  H42 UNL     1     -11.997   5.522  -2.326  1.00  0.00           H  
HETATM  118  H43 UNL     1      -8.679   4.359  -2.480  1.00  0.00           H  
HETATM  119  H44 UNL     1      -8.380   6.250  -1.492  1.00  0.00           H  
HETATM  120  H45 UNL     1      -7.505   3.183  -0.692  1.00  0.00           H  
HETATM  121  H46 UNL     1      -8.724   4.066   1.037  1.00  0.00           H  
HETATM  122  H47 UNL     1      -6.665   1.035   0.084  1.00  0.00           H  
HETATM  123  H48 UNL     1      -6.963   0.955   2.040  1.00  0.00           H  
HETATM  124  H49 UNL     1      -8.862  -2.020   1.777  1.00  0.00           H  
HETATM  125  H50 UNL     1     -10.455  -2.803   3.485  1.00  0.00           H  
HETATM  126  H51 UNL     1     -10.114  -1.347   4.491  1.00  0.00           H  
HETATM  127  H52 UNL     1     -11.197  -0.067   3.008  1.00  0.00           H  
HETATM  128  H53 UNL     1      -8.084  -3.517   3.313  1.00  0.00           H  
HETATM  129  H54 UNL     1      -7.658  -3.076   5.433  1.00  0.00           H  
HETATM  130  H55 UNL     1      -5.829  -2.466   4.176  1.00  0.00           H  
HETATM  131  H56 UNL     1      -6.792  -3.530   1.832  1.00  0.00           H  
HETATM  132  H57 UNL     1      -5.172  -0.653   2.497  1.00  0.00           H  
HETATM  133  H58 UNL     1      -5.791  -0.707   4.932  1.00  0.00           H  
HETATM  134  H59 UNL     1      -3.624   1.518  -1.319  1.00  0.00           H  
HETATM  135  H60 UNL     1      -2.617   0.782  -3.049  1.00  0.00           H  
HETATM  136  H61 UNL     1      -2.765   1.599   0.836  1.00  0.00           H  
HETATM  137  H62 UNL     1      -0.972   2.654   0.544  1.00  0.00           H  
HETATM  138  H63 UNL     1       3.440  -0.104   2.705  1.00  0.00           H  
HETATM  139  H64 UNL     1       3.376  -1.827   2.283  1.00  0.00           H  
HETATM  140  H65 UNL     1       3.669  -2.696   0.357  1.00  0.00           H  
HETATM  141  H66 UNL     1       3.737  -1.753  -1.249  1.00  0.00           H  
HETATM  142  H67 UNL     1       2.243  -1.888  -0.286  1.00  0.00           H  
HETATM  143  H68 UNL     1       5.386  -0.816   1.715  1.00  0.00           H  
HETATM  144  H69 UNL     1       5.431  -2.233  -0.344  1.00  0.00           H  
HETATM  145  H70 UNL     1       6.062  -0.861  -1.264  1.00  0.00           H  
HETATM  146  H71 UNL     1       7.483  -1.131   2.871  1.00  0.00           H  
HETATM  147  H72 UNL     1       8.972  -0.148   2.903  1.00  0.00           H  
HETATM  148  H73 UNL     1       7.365   0.710   2.857  1.00  0.00           H  
HETATM  149  H74 UNL     1       9.431   1.195   0.885  1.00  0.00           H  
HETATM  150  H75 UNL     1      11.062  -0.344   1.342  1.00  0.00           H  
HETATM  151  H76 UNL     1      11.594  -2.277   0.086  1.00  0.00           H  
HETATM  152  H77 UNL     1      10.287  -2.555   1.218  1.00  0.00           H  
HETATM  153  H78 UNL     1      10.005  -2.475  -0.628  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3    7   79
CONECT    3    4   80   81
CONECT    4    5   82   83
CONECT    5    6    8   74
CONECT    6    7
CONECT    7   84   85
CONECT    8    9
CONECT    9   10   73   86
CONECT   10   11   87   88
CONECT   11   12   71   89
CONECT   12   13   67   90
CONECT   13   14   91   92
CONECT   14   15   16   93
CONECT   15   94
CONECT   16   17   65   95
CONECT   17   18   96   97
CONECT   18   19   62   98
CONECT   19   20
CONECT   20   21   60   99
CONECT   21   22
CONECT   22   23   25  100
CONECT   23   24  101  102
CONECT   24  103
CONECT   25   26   58  104
CONECT   26   27
CONECT   27   28   45  105
CONECT   28   29
CONECT   29   30   32  106
CONECT   30   31  107  108
CONECT   31  109
CONECT   32   33   34  110
CONECT   33  111
CONECT   34   35   45  112
CONECT   35   36
CONECT   36   37   43  113
CONECT   37   38
CONECT   38   39  114  115
CONECT   39   40   41  116
CONECT   40  117
CONECT   41   42   43  118
CONECT   42  119
CONECT   43   44  120
CONECT   44  121
CONECT   45   46  122
CONECT   46   47
CONECT   47   48   56  123
CONECT   48   49
CONECT   49   50   52  124
CONECT   50   51  125  126
CONECT   51  127
CONECT   52   53   54  128
CONECT   53  129
CONECT   54   55   56  130
CONECT   55  131
CONECT   56   57  132
CONECT   57  133
CONECT   58   59   60  134
CONECT   59  135
CONECT   60   61  136
CONECT   61  137
CONECT   62   63   63   64
CONECT   64   65  138  139
CONECT   65   66   67
CONECT   66  140  141  142
CONECT   67   68  143
CONECT   68   69  144  145
CONECT   69   70   70   71
CONECT   71   72   73
CONECT   72  146  147  148
CONECT   73   74  149
CONECT   74   75  150
CONECT   75  151  152  153
END
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SMILES for HMDB0036567 ((3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside])

CC1C2C(CC3C4CC(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)C4CC(=O)C23C)OC11CCC(C)CO1
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INCHI for HMDB0036567 ((3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside])

InChI=1S/C50H78O25/c1-17-5-6-50(67-15-17)18(2)32-27(75-50)8-21-19-7-23(54)22-9-26(24(55)11-48(22,3)20(19)10-31(57)49(21,32)4)68-45-40(65)37(62)41(30(14-53)71-45)72-47-43(74-46-39(64)36(61)34(59)28(12-51)69-46)42(35(60)29(13-52)70-47)73-44-38(63)33(58)25(56)16-66-44/h17-23,25-30,32-47,51-54,56,58-65H,5-16H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC50H78O25
Average Molecular Weight1079.1393
Monoisotopic Molecular Weight1078.483218046
IUPAC Name16'-[(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]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dione
Traditional Name16'-[(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]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10',15'-dione
CAS Registry Number289690-77-3
SMILES
CC1C2C(CC3C4CC(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)C4CC(=O)C23C)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C50H78O25/c1-17-5-6-50(67-15-17)18(2)32-27(75-50)8-21-19-7-23(54)22-9-26(24(55)11-48(22,3)20(19)10-31(57)49(21,32)4)68-45-40(65)37(62)41(30(14-53)71-45)72-47-43(74-46-39(64)36(61)34(59)28(12-51)69-46)42(35(60)29(13-52)70-47)73-44-38(63)33(58)25(56)16-66-44/h17-23,25-30,32-47,51-54,56,58-65H,5-16H2,1-4H3
InChI KeyWNOJNAYYPHOSGO-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 Parents
Substituents
  • Steroidal saponin
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • 6-hydroxysteroid
  • Hydroxysteroid
  • 12-oxosteroid
  • Oxosteroid
  • 2-oxosteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Cyclic ketone
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carbonyl group
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+298.832859911
AllCCS[M+H-H2O]+299.532859911
AllCCS[M+NH4]+298.132859911
AllCCS[M+Na]+297.932859911
AllCCS[M-H]-302.332859911
AllCCS[M+Na-2H]-308.332859911
AllCCS[M+HCOO]-314.832859911

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDFDB015472
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85229901
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.