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Showing metabocard for Chinenoside VI (HMDB0032692)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:13 UTC
Update Date2022-03-07 02:53:26 UTC
HMDB IDHMDB0032692
Secondary Accession Numbers
  • HMDB32692
Metabolite Identification
Common NameChinenoside VI
DescriptionChinenoside VI 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. Chinenoside VI is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862293
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032692 (Chinenoside VI)


  Mrv0541 05061306382D          

 63 71  0  0  0  0            999 V2000
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 63 26  1  0  0  0  0
 63 44  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032692 (Chinenoside VI)

HMDB0032692
     RDKit          3D
Chinenoside VI
133141  0  0  0  0  0  0  0  0999 V2000
   -7.7147   -2.9821    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2505   -1.7967    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2429   -1.5005    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -1.5967    1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432   -0.7811    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8453   -0.0574    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2346   -0.5400    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9894   -0.7814   -0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1277   -0.0159   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0950    0.8891   -1.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3273    1.5040   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0232    2.9643   -2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3307    3.5929   -1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3567    2.2113   -1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5243    0.1534   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4504   -1.8996    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9394   -2.0591    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -2.1915   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -0.9258   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -0.8355   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4683   -2.0950   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -3.0378   -1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8248    1.6889    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9291    2.1523    0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    1.4969    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9820    0.8179   -1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3990    1.1796   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    2.4916   -1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1124    1.3591    2.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5609    0.1098    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    1.0235    2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5125   -2.6846   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4794   -3.8148    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895   -3.3980    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2594   -1.9530    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7586    1.0319    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7509    0.2288    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7695   -1.6918    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2071   -2.9827    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7096   -0.2390   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -1.7836   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0032692 (Chinenoside VI)


  Mrv0541 05061306382D          

 63 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0032692

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)OC11CC(OC2OC(CO)C(O)C(O)C2O)C(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3

> <INCHI_KEY>
IYLGRZBRMFMEOH-UHFFFAOYSA-N

> <FORMULA>
C44H70O19

> <MOLECULAR_WEIGHT>
903.0152

> <EXACT_MASS>
902.451130058

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
96.32770500021277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.251448560999993

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202686315421367

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757671394867543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775347590166

> <JCHEM_POLAR_SURFACE_AREA>
293.21000000000004

> <JCHEM_REFRACTIVITY>
212.36370000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032692 (Chinenoside VI)

HMDB0032692
     RDKit          3D
Chinenoside VI
133141  0  0  0  0  0  0  0  0999 V2000
   -7.7147   -2.9821    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2505   -1.7967    1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2429   -1.5005    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113   -1.5967    1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7432   -0.7811    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0032692 (Chinenoside VI)

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      -1.049  -9.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.373 -10.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.416 -10.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.664 -10.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.491  -9.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.879 -10.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.954  -9.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.342 -10.200   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.336  -7.179   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.415  -6.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.091  -6.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.534  -7.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.088  -9.554   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.446  -9.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.789  -5.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.177  -5.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.470  -8.805   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.605  -9.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.182  -8.466   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.724  -7.448   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.570  -8.734   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.187  -7.537   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.799  -7.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.953  -5.982   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.480  -3.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.723  -7.161   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.014  -7.364   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.545  -8.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.640  -5.534   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.973  -8.681   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.634  -2.514   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.521  -6.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.793  -4.248   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.977  -5.481   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.256  -4.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.097  -2.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.565  -5.713   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.458  -5.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.406  -3.979   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.411  -7.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.482  -6.423   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.108  -8.645   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.495  -8.913   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.510  -8.306   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.608  -9.804   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.644  -4.606   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      28.018  -3.711   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      26.325  -1.137   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.041  -7.172   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      19.485  -2.871   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.953  -4.290   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.410  -3.051   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      23.251  -1.316   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.027  -5.803   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.914  -3.790   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      24.252  -5.266   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.868  -4.069   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.966  -9.746   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.720  -8.376   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.038  -6.173   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.025  -7.864   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.948  -6.911   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.201  -6.929   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5    7   19                                                       
CONECT    6    8   21                                                       
CONECT    7    5   42                                                       
CONECT    8    6   43                                                       
CONECT    9   19   23                                                       
CONECT   10   20   24                                                       
CONECT   11   22   26                                                       
CONECT   12   27   44                                                       
CONECT   13   28   45                                                       
CONECT   14   17   58                                                       
CONECT   15   25   56                                                       
CONECT   16   29   57                                                       
CONECT   17    1   14   27                                                  
CONECT   18    2   30   44                                                  
CONECT   19    5    9   59                                                  
CONECT   20   10   21   22                                                  
CONECT   21    6   20   42                                                  
CONECT   22   11   20   43                                                  
CONECT   23    9   24   42                                                  
CONECT   24   10   23   46                                                  
CONECT   25   15   31   47                                                  
CONECT   26   11   30   63                                                  
CONECT   27   12   17   60                                                  
CONECT   28   13   32   61                                                  
CONECT   29   16   33   62                                                  
CONECT   30   18   26   43                                                  
CONECT   31   25   36   48                                                  
CONECT   32   28   34   49                                                  
CONECT   33   29   35   50                                                  
CONECT   34   32   38   51                                                  
CONECT   35   33   37   52                                                  
CONECT   36   31   39   53                                                  
CONECT   37   35   40   54                                                  
CONECT   38   34   41   55                                                  
CONECT   39   36   56   57                                                  
CONECT   40   37   59   62                                                  
CONECT   41   38   60   61                                                  
CONECT   42    3    7   21   23                                             
CONECT   43    4    8   22   30                                             
CONECT   44   12   18   58   63                                             
CONECT   45   13                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55   38                                                            
CONECT   56   15   39                                                       
CONECT   57   16   39                                                       
CONECT   58   14   44                                                       
CONECT   59   19   40                                                       
CONECT   60   27   41                                                       
CONECT   61   28   41                                                       
CONECT   62   29   40                                                       
CONECT   63   26   44                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END
Download

3D PDB for HMDB0032692 (Chinenoside VI)

COMPND    HMDB0032692
HETATM    1  C1  UNL     1      -7.715  -2.982   0.491  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.250  -1.797   1.258  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.243  -1.500   2.375  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.011  -1.597   1.795  1.00  0.00           O  
HETATM    5  C4  UNL     1      -5.743  -0.781   0.736  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.845  -0.057   0.109  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.235  -0.540   0.400  1.00  0.00           C  
HETATM    8  O2  UNL     1      -8.989  -0.781  -0.720  1.00  0.00           O  
HETATM    9  C7  UNL     1     -10.128  -0.016  -0.722  1.00  0.00           C  
HETATM   10  O3  UNL     1     -10.095   0.889  -1.780  1.00  0.00           O  
HETATM   11  C8  UNL     1     -11.327   1.504  -1.979  1.00  0.00           C  
HETATM   12  C9  UNL     1     -11.023   2.964  -2.341  1.00  0.00           C  
HETATM   13  O4  UNL     1     -10.331   3.593  -1.330  1.00  0.00           O  
HETATM   14  C10 UNL     1     -12.176   1.536  -0.737  1.00  0.00           C  
HETATM   15  O5  UNL     1     -13.357   2.211  -1.035  1.00  0.00           O  
HETATM   16  C11 UNL     1     -12.524   0.153  -0.296  1.00  0.00           C  
HETATM   17  O6  UNL     1     -13.763  -0.272  -0.717  1.00  0.00           O  
HETATM   18  C12 UNL     1     -11.411  -0.782  -0.787  1.00  0.00           C  
HETATM   19  O7  UNL     1     -11.450  -1.900   0.013  1.00  0.00           O  
HETATM   20  O8  UNL     1      -5.023  -1.584  -0.188  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.939  -2.059   0.571  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.694  -2.191  -0.302  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.986  -0.926  -0.049  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.580  -0.836  -0.536  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.072  -2.204  -0.601  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.468  -2.095  -1.077  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.136  -3.038  -1.432  1.00  0.00           O  
HETATM   28  C19 UNL     1       2.128  -0.736  -1.134  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.604  -0.899  -1.332  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.377   0.327  -1.049  1.00  0.00           C  
HETATM   31  O10 UNL     1       5.719   0.136  -0.823  1.00  0.00           O  
HETATM   32  C22 UNL     1       6.619   0.736  -1.620  1.00  0.00           C  
HETATM   33  O11 UNL     1       7.436   1.567  -0.854  1.00  0.00           O  
HETATM   34  C23 UNL     1       7.837   0.884   0.291  1.00  0.00           C  
HETATM   35  C24 UNL     1       8.825   1.689   1.079  1.00  0.00           C  
HETATM   36  O12 UNL     1       9.929   2.152   0.534  1.00  0.00           O  
HETATM   37  C25 UNL     1      10.956   1.497   0.007  1.00  0.00           C  
HETATM   38  O13 UNL     1      11.157   1.811  -1.369  1.00  0.00           O  
HETATM   39  C26 UNL     1      11.982   0.818  -1.879  1.00  0.00           C  
HETATM   40  C27 UNL     1      13.399   1.180  -1.410  1.00  0.00           C  
HETATM   41  O14 UNL     1      13.637   2.492  -1.731  1.00  0.00           O  
HETATM   42  C28 UNL     1      13.376   1.018   0.106  1.00  0.00           C  
HETATM   43  O15 UNL     1      14.612   1.453   0.578  1.00  0.00           O  
HETATM   44  C29 UNL     1      12.278   1.799   0.736  1.00  0.00           C  
HETATM   45  O16 UNL     1      12.112   1.359   2.048  1.00  0.00           O  
HETATM   46  C30 UNL     1       8.023  -0.567   0.193  1.00  0.00           C  
HETATM   47  O17 UNL     1       8.977  -1.065   1.116  1.00  0.00           O  
HETATM   48  C31 UNL     1       8.367  -1.017  -1.197  1.00  0.00           C  
HETATM   49  O18 UNL     1       8.054  -2.405  -1.293  1.00  0.00           O  
HETATM   50  C32 UNL     1       7.592  -0.267  -2.244  1.00  0.00           C  
HETATM   51  O19 UNL     1       8.516   0.501  -2.965  1.00  0.00           O  
HETATM   52  C33 UNL     1       3.901   1.144   0.133  1.00  0.00           C  
HETATM   53  C34 UNL     1       2.407   1.332   0.162  1.00  0.00           C  
HETATM   54  C35 UNL     1       1.728  -0.035   0.124  1.00  0.00           C  
HETATM   55  C36 UNL     1       2.255  -0.803   1.289  1.00  0.00           C  
HETATM   56  C37 UNL     1       0.246   0.219   0.113  1.00  0.00           C  
HETATM   57  C38 UNL     1      -0.173   0.669   1.466  1.00  0.00           C  
HETATM   58  C39 UNL     1      -1.658   0.632   1.725  1.00  0.00           C  
HETATM   59  C40 UNL     1      -2.169  -0.726   1.428  1.00  0.00           C  
HETATM   60  C41 UNL     1      -1.508  -1.812   2.262  1.00  0.00           C  
HETATM   61  C42 UNL     1      -3.625  -0.957   1.587  1.00  0.00           C  
HETATM   62  C43 UNL     1      -4.561   0.110   1.177  1.00  0.00           C  
HETATM   63  C44 UNL     1      -4.974   1.024   2.307  1.00  0.00           C  
HETATM   64  H1  UNL     1      -7.512  -2.685  -0.579  1.00  0.00           H  
HETATM   65  H2  UNL     1      -8.479  -3.815   0.518  1.00  0.00           H  
HETATM   66  H3  UNL     1      -6.790  -3.398   0.888  1.00  0.00           H  
HETATM   67  H4  UNL     1      -9.259  -1.953   1.666  1.00  0.00           H  
HETATM   68  H5  UNL     1      -7.314  -2.258   3.169  1.00  0.00           H  
HETATM   69  H6  UNL     1      -7.452  -0.520   2.850  1.00  0.00           H  
HETATM   70  H7  UNL     1      -6.759   1.032   0.318  1.00  0.00           H  
HETATM   71  H8  UNL     1      -6.722  -0.125  -1.015  1.00  0.00           H  
HETATM   72  H9  UNL     1      -8.751   0.229   1.014  1.00  0.00           H  
HETATM   73  H10 UNL     1     -10.163   0.618   0.203  1.00  0.00           H  
HETATM   74  H11 UNL     1     -11.840   1.075  -2.858  1.00  0.00           H  
HETATM   75  H12 UNL     1     -10.534   3.040  -3.324  1.00  0.00           H  
HETATM   76  H13 UNL     1     -12.030   3.466  -2.395  1.00  0.00           H  
HETATM   77  H14 UNL     1     -10.868   3.957  -0.610  1.00  0.00           H  
HETATM   78  H15 UNL     1     -11.599   2.049   0.059  1.00  0.00           H  
HETATM   79  H16 UNL     1     -14.149   1.593  -1.015  1.00  0.00           H  
HETATM   80  H17 UNL     1     -12.466   0.088   0.831  1.00  0.00           H  
HETATM   81  H18 UNL     1     -13.741  -1.272  -0.706  1.00  0.00           H  
HETATM   82  H19 UNL     1     -11.658  -1.114  -1.826  1.00  0.00           H  
HETATM   83  H20 UNL     1     -11.770  -1.692   0.923  1.00  0.00           H  
HETATM   84  H21 UNL     1      -4.207  -2.983   1.081  1.00  0.00           H  
HETATM   85  H22 UNL     1      -3.071  -2.318  -1.343  1.00  0.00           H  
HETATM   86  H23 UNL     1      -2.129  -3.111  -0.070  1.00  0.00           H  
HETATM   87  H24 UNL     1      -2.589  -0.101  -0.532  1.00  0.00           H  
HETATM   88  H25 UNL     1      -0.688  -0.574  -1.641  1.00  0.00           H  
HETATM   89  H26 UNL     1      -0.075  -2.816   0.291  1.00  0.00           H  
HETATM   90  H27 UNL     1      -0.464  -2.784  -1.415  1.00  0.00           H  
HETATM   91  H28 UNL     1       1.710  -0.239  -2.049  1.00  0.00           H  
HETATM   92  H29 UNL     1       3.912  -1.784  -0.735  1.00  0.00           H  
HETATM   93  H30 UNL     1       3.734  -1.116  -2.438  1.00  0.00           H  
HETATM   94  H31 UNL     1       4.300   1.011  -1.940  1.00  0.00           H  
HETATM   95  H32 UNL     1       6.206   1.370  -2.430  1.00  0.00           H  
HETATM   96  H33 UNL     1       6.838   0.983   0.935  1.00  0.00           H  
HETATM   97  H34 UNL     1       9.028   1.050   2.018  1.00  0.00           H  
HETATM   98  H35 UNL     1       8.252   2.598   1.499  1.00  0.00           H  
HETATM   99  H36 UNL     1      10.878   0.405   0.026  1.00  0.00           H  
HETATM  100  H37 UNL     1      11.960   0.720  -2.966  1.00  0.00           H  
HETATM  101  H38 UNL     1      11.696  -0.146  -1.376  1.00  0.00           H  
HETATM  102  H39 UNL     1      14.129   0.457  -1.817  1.00  0.00           H  
HETATM  103  H40 UNL     1      14.182   2.630  -2.536  1.00  0.00           H  
HETATM  104  H41 UNL     1      13.272  -0.074   0.342  1.00  0.00           H  
HETATM  105  H42 UNL     1      15.177   1.817  -0.146  1.00  0.00           H  
HETATM  106  H43 UNL     1      12.478   2.876   0.765  1.00  0.00           H  
HETATM  107  H44 UNL     1      12.605   1.918   2.706  1.00  0.00           H  
HETATM  108  H45 UNL     1       7.091  -1.154   0.503  1.00  0.00           H  
HETATM  109  H46 UNL     1       8.957  -2.033   1.031  1.00  0.00           H  
HETATM  110  H47 UNL     1       9.471  -0.897  -1.334  1.00  0.00           H  
HETATM  111  H48 UNL     1       7.707  -2.738  -0.427  1.00  0.00           H  
HETATM  112  H49 UNL     1       7.070  -0.992  -2.881  1.00  0.00           H  
HETATM  113  H50 UNL     1       8.843   0.043  -3.760  1.00  0.00           H  
HETATM  114  H51 UNL     1       4.358   2.159   0.025  1.00  0.00           H  
HETATM  115  H52 UNL     1       4.295   0.722   1.074  1.00  0.00           H  
HETATM  116  H53 UNL     1       2.084   2.002  -0.630  1.00  0.00           H  
HETATM  117  H54 UNL     1       2.150   1.780   1.140  1.00  0.00           H  
HETATM  118  H55 UNL     1       1.744  -1.775   1.418  1.00  0.00           H  
HETATM  119  H56 UNL     1       3.329  -1.092   1.078  1.00  0.00           H  
HETATM  120  H57 UNL     1       2.288  -0.288   2.243  1.00  0.00           H  
HETATM  121  H58 UNL     1       0.141   1.152  -0.534  1.00  0.00           H  
HETATM  122  H59 UNL     1       0.109   1.757   1.624  1.00  0.00           H  
HETATM  123  H60 UNL     1       0.320   0.159   2.318  1.00  0.00           H  
HETATM  124  H61 UNL     1      -1.814   0.909   2.782  1.00  0.00           H  
HETATM  125  H62 UNL     1      -2.126   1.343   1.027  1.00  0.00           H  
HETATM  126  H63 UNL     1      -0.438  -1.713   2.381  1.00  0.00           H  
HETATM  127  H64 UNL     1      -1.879  -2.789   1.929  1.00  0.00           H  
HETATM  128  H65 UNL     1      -1.942  -1.678   3.298  1.00  0.00           H  
HETATM  129  H66 UNL     1      -3.927  -1.317   2.597  1.00  0.00           H  
HETATM  130  H67 UNL     1      -4.276   0.731   0.335  1.00  0.00           H  
HETATM  131  H68 UNL     1      -4.862   0.561   3.302  1.00  0.00           H  
HETATM  132  H69 UNL     1      -4.237   1.879   2.302  1.00  0.00           H  
HETATM  133  H70 UNL     1      -5.952   1.471   2.136  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3    7   67
CONECT    3    4   68   69
CONECT    4    5
CONECT    5    6   20   62
CONECT    6    7   70   71
CONECT    7    8   72
CONECT    8    9
CONECT    9   10   18   73
CONECT   10   11
CONECT   11   12   14   74
CONECT   12   13   75   76
CONECT   13   77
CONECT   14   15   16   78
CONECT   15   79
CONECT   16   17   18   80
CONECT   17   81
CONECT   18   19   82
CONECT   19   83
CONECT   20   21
CONECT   21   22   61   84
CONECT   22   23   85   86
CONECT   23   24   59   87
CONECT   24   25   56   88
CONECT   25   26   89   90
CONECT   26   27   27   28
CONECT   28   29   54   91
CONECT   29   30   92   93
CONECT   30   31   52   94
CONECT   31   32
CONECT   32   33   50   95
CONECT   33   34
CONECT   34   35   46   96
CONECT   35   36   97   98
CONECT   36   37
CONECT   37   38   44   99
CONECT   38   39
CONECT   39   40  100  101
CONECT   40   41   42  102
CONECT   41  103
CONECT   42   43   44  104
CONECT   43  105
CONECT   44   45  106
CONECT   45  107
CONECT   46   47   48  108
CONECT   47  109
CONECT   48   49   50  110
CONECT   49  111
CONECT   50   51  112
CONECT   51  113
CONECT   52   53  114  115
CONECT   53   54  116  117
CONECT   54   55   56
CONECT   55  118  119  120
CONECT   56   57  121
CONECT   57   58  122  123
CONECT   58   59  124  125
CONECT   59   60   61
CONECT   60  126  127  128
CONECT   61   62  129
CONECT   62   63  130
CONECT   63  131  132  133
END
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SMILES for HMDB0032692 (Chinenoside VI)

CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)OC11CC(OC2OC(CO)C(O)C(O)C2O)C(C)CO1
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INCHI for HMDB0032692 (Chinenoside VI)

InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
24-O-Glucopyranosyl-3,24-dihydroxy-5-spirost-3-O-arabinopyranosyl-1-6-glucopyranosideMeSH
(25S)-24-O-beta-D-Glucopyranosyl-3beta,24beta-dihydroxy-5alpha-spirost-3-O-alpha-arabinopyranosyl-1-6-beta-D-glucopyranosideMeSH
Chinenoside VIMeSH
Chemical FormulaC44H70O19
Average Molecular Weight903.0152
Monoisotopic Molecular Weight902.451130058
IUPAC Name5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one
Traditional Name5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one
CAS Registry Number200483-13-2
SMILES
CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)OC11CC(OC2OC(CO)C(O)C(O)C2O)C(C)CO1
InChI Identifier
InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3
InChI KeyIYLGRZBRMFMEOH-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
  • Oxosteroid
  • 6-oxosteroid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Ketone
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point219 - 221 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.78 g/LALOGPS
logP-1.2ALOGPS
logP-1.3ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area293.21 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity212.36 m³·mol⁻¹ChemAxon
Polarizability96.33 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-320.93830932474
DeepCCS[M+Na]+294.93530932474
AllCCS[M+H]+282.032859911
AllCCS[M+H-H2O]+282.532859911
AllCCS[M+NH4]+281.632859911
AllCCS[M+Na]+281.532859911
AllCCS[M-H]-268.532859911
AllCCS[M+Na-2H]-274.332859911
AllCCS[M+HCOO]-280.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 10V, Positive-QTOFsplash10-0076-0110454951-200a3af77c96c3f9bb032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 20V, Positive-QTOFsplash10-0007-6210943400-b8c73fe70d8cfad401e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 40V, Positive-QTOFsplash10-0002-2301911110-6b495e3666f5aff177012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 10V, Negative-QTOFsplash10-001i-6890223544-c5ab2f6a27f4222bc7c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 20V, Negative-QTOFsplash10-001i-2911323430-ab38ff424da6a366ed7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 40V, Negative-QTOFsplash10-052p-9613811100-eb43249ba5ee94e8f2672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 10V, Negative-QTOFsplash10-0udi-0000000129-28fbfd30530cf9a6b81c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 20V, Negative-QTOFsplash10-102i-9200013762-85e084bc7d6b8a826db42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 40V, Negative-QTOFsplash10-06r6-9200020621-f1b6341ce730c945bd5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 10V, Positive-QTOFsplash10-0udr-0000002956-ee7bbe915073dff5db832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 20V, Positive-QTOFsplash10-0h93-1600591834-0f9bc0b183db3b927b732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chinenoside VI 40V, Positive-QTOFsplash10-0f7k-4900023421-28e26d8527476981c55c2021-09-22Wishart 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 IDFDB010649
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73795895
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.