Hmdb loader

Showing metabocard for Sitoindoside II (HMDB0034089)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:52:42 UTC
Update Date2022-03-07 02:53:58 UTC
HMDB IDHMDB0034089
Secondary Accession Numbers
  • HMDB34089
Metabolite Identification
Common NameSitoindoside II
DescriptionSitoindoside II belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Sitoindoside II is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862508
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034089 (Sitoindoside II)


  Mrv0541 05061307342D          

 60 64  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034089 (Sitoindoside II)

HMDB0034089
     RDKit          3D
Sitoindoside II
152156  0  0  0  0  0  0  0  0999 V2000
   16.1168   -2.5156   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0942   -1.3804   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7974   -0.0901   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9866    1.0848   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0846    1.6052    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9870    0.7864    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0184    0.2523   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089   -0.5749    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1586    0.2928    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8366    0.4817    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146    1.3467    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5063    2.5825    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4823    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    1.7109   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    1.8202   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    1.0445   -2.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -0.4061   -2.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -1.0651   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7449   -2.3084   -1.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -3.0973   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -2.5001    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9610   -2.3140    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -3.5106    1.3987 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3423   -3.0314   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567   -3.2016    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0684   -2.0042    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3920   -1.4033    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5660   -1.6977   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5638   -0.1862   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4266    0.1505    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3682    0.8483   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6937    1.9208   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5825    2.5609   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6655    1.9986    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3685    1.5662    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2632    0.0745    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5539   -0.2855   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5025    1.1136   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2354    3.2822    2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    3.5373    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034089 (Sitoindoside II)


  Mrv0541 05061307342D          

 60 64  0  0  0  0            999 V2000
  -15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
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 10  8  1  0  0  0  0
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 37  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034089

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16+

> <INCHI_KEY>
MEEONOMPSMYAQO-WUKNDPDISA-N

> <FORMULA>
C53H92O7

> <MOLECULAR_WEIGHT>
841.2934

> <EXACT_MASS>
840.684305298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
105.537128821749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
9.53

> <JCHEM_LOGP>
13.521910722000005

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
246.08940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034089 (Sitoindoside II)

HMDB0034089
     RDKit          3D
Sitoindoside II
152156  0  0  0  0  0  0  0  0999 V2000
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M  END
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PDB for HMDB0034089 (Sitoindoside II)

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     -29.341  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.651  -1.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.633  -3.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -29.341  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -28.007  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -28.007  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -26.674  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -26.674   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -25.340   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.340   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.006   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -24.006   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.127  -2.901   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   52                                                            
CONECT    7   53                                                            
CONECT    8    1   10                                                       
CONECT    9    2   39                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   47                                                       
CONECT   25   26   38                                                       
CONECT   26   25   39                                                       
CONECT   27   28   40                                                       
CONECT   28   27   42                                                       
CONECT   29   30   43                                                       
CONECT   30   29   44                                                       
CONECT   31   33   41                                                       
CONECT   32   34   45                                                       
CONECT   33   31   52                                                       
CONECT   34   32   53                                                       
CONECT   35   40   41                                                       
CONECT   36   46   58                                                       
CONECT   37    3    4   39                                                  
CONECT   38    5   25   43                                                  
CONECT   39    9   26   37                                                  
CONECT   40   27   35   52                                                  
CONECT   41   31   35   59                                                  
CONECT   42   28   44   45                                                  
CONECT   43   29   38   53                                                  
CONECT   44   30   42   53                                                  
CONECT   45   32   42   52                                                  
CONECT   46   36   48   60                                                  
CONECT   47   24   54   58                                                  
CONECT   48   46   49   55                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   59   60                                                  
CONECT   52    6   33   40   45                                             
CONECT   53    7   34   43   44                                             
CONECT   54   47                                                            
CONECT   55   48                                                            
CONECT   56   49                                                            
CONECT   57   50                                                            
CONECT   58   36   47                                                       
CONECT   59   41   51                                                       
CONECT   60   46   51                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END
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3D PDB for HMDB0034089 (Sitoindoside II)

COMPND    HMDB0034089
HETATM    1  C1  UNL     1      16.117  -2.516  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.094  -1.380  -0.264  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.797  -0.090  -0.468  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.987   1.085  -0.749  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.085   1.605   0.271  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.987   0.786   0.813  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.018   0.252  -0.205  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.909  -0.575   0.422  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.159   0.293   1.350  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.837   0.482   1.101  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.115   1.347   2.035  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.506   2.582   1.489  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.398   2.482   0.527  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.646   1.711  -0.720  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.470   1.820  -1.718  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.790   1.045  -2.965  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.972  -0.406  -2.675  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.742  -1.065  -2.168  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.676  -0.409  -2.250  1.00  0.00           O  
HETATM   20  O2  UNL     1       4.745  -2.308  -1.643  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.725  -3.097  -1.141  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.996  -2.500   0.008  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.379  -1.336  -0.345  1.00  0.00           O  
HETATM   24  C21 UNL     1       1.631  -0.775   0.700  1.00  0.00           C  
HETATM   25  O4  UNL     1       0.448  -1.480   0.894  1.00  0.00           O  
HETATM   26  C22 UNL     1      -0.668  -0.747   0.477  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.358  -1.453  -0.678  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.836  -1.286  -0.701  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.227   0.128  -0.343  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.589   1.160  -1.246  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.766   0.337   1.065  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.338   1.240   1.815  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.446   2.099   1.356  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.010   1.739   0.031  1.00  0.00           C  
HETATM   35  C31 UNL     1      -4.720   0.328  -0.435  1.00  0.00           C  
HETATM   36  C32 UNL     1      -5.515  -0.558   0.465  1.00  0.00           C  
HETATM   37  C33 UNL     1      -6.980  -0.389   0.016  1.00  0.00           C  
HETATM   38  C34 UNL     1      -7.458   1.003   0.184  1.00  0.00           C  
HETATM   39  C35 UNL     1      -7.675   1.181   1.705  1.00  0.00           C  
HETATM   40  C36 UNL     1      -8.658   1.426  -0.550  1.00  0.00           C  
HETATM   41  C37 UNL     1      -9.442   0.540  -1.400  1.00  0.00           C  
HETATM   42  C38 UNL     1     -10.583   1.339  -1.996  1.00  0.00           C  
HETATM   43  C39 UNL     1      -9.962  -0.760  -0.904  1.00  0.00           C  
HETATM   44  C40 UNL     1     -10.865  -0.826   0.231  1.00  0.00           C  
HETATM   45  C41 UNL     1     -12.259  -0.246   0.135  1.00  0.00           C  
HETATM   46  C42 UNL     1     -12.725  -0.455   1.637  1.00  0.00           C  
HETATM   47  C43 UNL     1     -14.066   0.044   1.942  1.00  0.00           C  
HETATM   48  C44 UNL     1     -13.218  -1.082  -0.613  1.00  0.00           C  
HETATM   49  C45 UNL     1     -14.560  -0.403  -0.771  1.00  0.00           C  
HETATM   50  C46 UNL     1     -12.904  -1.750  -1.877  1.00  0.00           C  
HETATM   51  C47 UNL     1      -8.248   2.620  -1.438  1.00  0.00           C  
HETATM   52  C48 UNL     1      -6.732   2.426  -1.592  1.00  0.00           C  
HETATM   53  C49 UNL     1      -6.444   2.073  -0.145  1.00  0.00           C  
HETATM   54  C50 UNL     1      -1.648  -0.539   1.572  1.00  0.00           C  
HETATM   55  C51 UNL     1       2.445  -0.562   1.930  1.00  0.00           C  
HETATM   56  O5  UNL     1       3.347   0.474   1.660  1.00  0.00           O  
HETATM   57  C52 UNL     1       3.195  -1.797   2.371  1.00  0.00           C  
HETATM   58  O6  UNL     1       4.071  -1.454   3.376  1.00  0.00           O  
HETATM   59  C53 UNL     1       3.961  -2.314   1.164  1.00  0.00           C  
HETATM   60  O7  UNL     1       4.600  -3.511   1.399  1.00  0.00           O  
HETATM   61  H1  UNL     1      16.342  -3.031  -0.964  1.00  0.00           H  
HETATM   62  H2  UNL     1      15.757  -3.202   0.758  1.00  0.00           H  
HETATM   63  H3  UNL     1      17.068  -2.004   0.300  1.00  0.00           H  
HETATM   64  H4  UNL     1      14.392  -1.403   0.542  1.00  0.00           H  
HETATM   65  H5  UNL     1      14.566  -1.698  -1.213  1.00  0.00           H  
HETATM   66  H6  UNL     1      16.564  -0.186  -1.295  1.00  0.00           H  
HETATM   67  H7  UNL     1      16.427   0.150   0.457  1.00  0.00           H  
HETATM   68  H8  UNL     1      14.368   0.848  -1.686  1.00  0.00           H  
HETATM   69  H9  UNL     1      15.694   1.921  -1.112  1.00  0.00           H  
HETATM   70  H10 UNL     1      13.583   2.561  -0.135  1.00  0.00           H  
HETATM   71  H11 UNL     1      14.666   1.999   1.175  1.00  0.00           H  
HETATM   72  H12 UNL     1      12.369   1.566   1.451  1.00  0.00           H  
HETATM   73  H13 UNL     1      13.263   0.075   1.583  1.00  0.00           H  
HETATM   74  H14 UNL     1      12.554  -0.285  -0.988  1.00  0.00           H  
HETATM   75  H15 UNL     1      11.503   1.114  -0.705  1.00  0.00           H  
HETATM   76  H16 UNL     1      10.279  -0.964  -0.401  1.00  0.00           H  
HETATM   77  H17 UNL     1      11.368  -1.399   1.016  1.00  0.00           H  
HETATM   78  H18 UNL     1      10.664   0.743   2.182  1.00  0.00           H  
HETATM   79  H19 UNL     1       8.450  -0.032   0.253  1.00  0.00           H  
HETATM   80  H20 UNL     1       7.337   0.713   2.562  1.00  0.00           H  
HETATM   81  H21 UNL     1       8.803   1.649   2.885  1.00  0.00           H  
HETATM   82  H22 UNL     1       8.325   3.179   0.960  1.00  0.00           H  
HETATM   83  H23 UNL     1       7.235   3.282   2.344  1.00  0.00           H  
HETATM   84  H24 UNL     1       6.075   3.537   0.270  1.00  0.00           H  
HETATM   85  H25 UNL     1       5.493   2.061   1.069  1.00  0.00           H  
HETATM   86  H26 UNL     1       7.614   1.876  -1.170  1.00  0.00           H  
HETATM   87  H27 UNL     1       6.587   0.596  -0.428  1.00  0.00           H  
HETATM   88  H28 UNL     1       4.568   1.441  -1.205  1.00  0.00           H  
HETATM   89  H29 UNL     1       5.349   2.891  -1.935  1.00  0.00           H  
HETATM   90  H30 UNL     1       5.001   1.244  -3.722  1.00  0.00           H  
HETATM   91  H31 UNL     1       6.748   1.453  -3.385  1.00  0.00           H  
HETATM   92  H32 UNL     1       6.804  -0.567  -1.988  1.00  0.00           H  
HETATM   93  H33 UNL     1       6.302  -0.877  -3.642  1.00  0.00           H  
HETATM   94  H34 UNL     1       3.023  -3.356  -1.987  1.00  0.00           H  
HETATM   95  H35 UNL     1       4.205  -4.070  -0.782  1.00  0.00           H  
HETATM   96  H36 UNL     1       2.231  -3.253   0.371  1.00  0.00           H  
HETATM   97  H37 UNL     1       1.337   0.229   0.298  1.00  0.00           H  
HETATM   98  H38 UNL     1      -0.321   0.227   0.100  1.00  0.00           H  
HETATM   99  H39 UNL     1      -0.913  -1.111  -1.631  1.00  0.00           H  
HETATM  100  H40 UNL     1      -1.106  -2.551  -0.623  1.00  0.00           H  
HETATM  101  H41 UNL     1      -3.211  -1.556  -1.694  1.00  0.00           H  
HETATM  102  H42 UNL     1      -3.258  -1.932   0.106  1.00  0.00           H  
HETATM  103  H43 UNL     1      -1.691   0.765  -1.780  1.00  0.00           H  
HETATM  104  H44 UNL     1      -2.395   2.123  -0.735  1.00  0.00           H  
HETATM  105  H45 UNL     1      -3.285   1.435  -2.095  1.00  0.00           H  
HETATM  106  H46 UNL     1      -2.937   1.328   2.842  1.00  0.00           H  
HETATM  107  H47 UNL     1      -5.217   2.103   2.171  1.00  0.00           H  
HETATM  108  H48 UNL     1      -4.100   3.177   1.291  1.00  0.00           H  
HETATM  109  H49 UNL     1      -4.458   2.383  -0.731  1.00  0.00           H  
HETATM  110  H50 UNL     1      -5.026   0.235  -1.473  1.00  0.00           H  
HETATM  111  H51 UNL     1      -5.372  -0.366   1.526  1.00  0.00           H  
HETATM  112  H52 UNL     1      -5.267  -1.627   0.282  1.00  0.00           H  
HETATM  113  H53 UNL     1      -7.514  -1.042   0.736  1.00  0.00           H  
HETATM  114  H54 UNL     1      -6.960  -0.753  -1.026  1.00  0.00           H  
HETATM  115  H55 UNL     1      -8.712   0.926   1.999  1.00  0.00           H  
HETATM  116  H56 UNL     1      -7.019   0.531   2.296  1.00  0.00           H  
HETATM  117  H57 UNL     1      -7.582   2.270   1.972  1.00  0.00           H  
HETATM  118  H58 UNL     1      -9.346   1.944   0.200  1.00  0.00           H  
HETATM  119  H59 UNL     1      -8.797   0.281  -2.300  1.00  0.00           H  
HETATM  120  H60 UNL     1     -10.338   1.734  -3.032  1.00  0.00           H  
HETATM  121  H61 UNL     1     -10.890   2.179  -1.333  1.00  0.00           H  
HETATM  122  H62 UNL     1     -11.498   0.758  -2.181  1.00  0.00           H  
HETATM  123  H63 UNL     1      -9.140  -1.513  -0.857  1.00  0.00           H  
HETATM  124  H64 UNL     1     -10.545  -1.171  -1.804  1.00  0.00           H  
HETATM  125  H65 UNL     1     -10.436  -0.462   1.201  1.00  0.00           H  
HETATM  126  H66 UNL     1     -11.041  -1.924   0.469  1.00  0.00           H  
HETATM  127  H67 UNL     1     -12.335   0.814  -0.005  1.00  0.00           H  
HETATM  128  H68 UNL     1     -12.545  -1.493   1.908  1.00  0.00           H  
HETATM  129  H69 UNL     1     -11.983   0.155   2.232  1.00  0.00           H  
HETATM  130  H70 UNL     1     -14.130  -0.000   3.102  1.00  0.00           H  
HETATM  131  H71 UNL     1     -14.932  -0.542   1.649  1.00  0.00           H  
HETATM  132  H72 UNL     1     -14.145   1.148   1.784  1.00  0.00           H  
HETATM  133  H73 UNL     1     -13.508  -1.978   0.105  1.00  0.00           H  
HETATM  134  H74 UNL     1     -15.427  -1.041  -0.525  1.00  0.00           H  
HETATM  135  H75 UNL     1     -14.599   0.627  -0.384  1.00  0.00           H  
HETATM  136  H76 UNL     1     -14.736  -0.219  -1.904  1.00  0.00           H  
HETATM  137  H77 UNL     1     -13.909  -2.233  -2.210  1.00  0.00           H  
HETATM  138  H78 UNL     1     -12.715  -1.073  -2.720  1.00  0.00           H  
HETATM  139  H79 UNL     1     -12.264  -2.655  -1.833  1.00  0.00           H  
HETATM  140  H80 UNL     1      -8.643   2.578  -2.441  1.00  0.00           H  
HETATM  141  H81 UNL     1      -8.365   3.583  -0.949  1.00  0.00           H  
HETATM  142  H82 UNL     1      -6.547   1.573  -2.243  1.00  0.00           H  
HETATM  143  H83 UNL     1      -6.238   3.361  -1.876  1.00  0.00           H  
HETATM  144  H84 UNL     1      -6.686   2.978   0.443  1.00  0.00           H  
HETATM  145  H85 UNL     1      -1.212  -0.120   2.497  1.00  0.00           H  
HETATM  146  H86 UNL     1      -2.141  -1.511   1.811  1.00  0.00           H  
HETATM  147  H87 UNL     1       1.764  -0.285   2.761  1.00  0.00           H  
HETATM  148  H88 UNL     1       2.848   1.242   1.286  1.00  0.00           H  
HETATM  149  H89 UNL     1       2.458  -2.566   2.679  1.00  0.00           H  
HETATM  150  H90 UNL     1       3.658  -0.728   3.943  1.00  0.00           H  
HETATM  151  H91 UNL     1       4.704  -1.536   0.897  1.00  0.00           H  
HETATM  152  H92 UNL     1       5.140  -3.389   2.231  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   10   78
CONECT   10   11   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   90   91
CONECT   17   18   92   93
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   94   95
CONECT   22   23   59   96
CONECT   23   24
CONECT   24   25   55   97
CONECT   25   26
CONECT   26   27   54   98
CONECT   27   28   99  100
CONECT   28   29  101  102
CONECT   29   30   31   35
CONECT   30  103  104  105
CONECT   31   32   32   54
CONECT   32   33  106
CONECT   33   34  107  108
CONECT   34   35   53  109
CONECT   35   36  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39   40   53
CONECT   39  115  116  117
CONECT   40   41   51  118
CONECT   41   42   43  119
CONECT   42  120  121  122
CONECT   43   44  123  124
CONECT   44   45  125  126
CONECT   45   46   48  127
CONECT   46   47  128  129
CONECT   47  130  131  132
CONECT   48   49   50  133
CONECT   49  134  135  136
CONECT   50  137  138  139
CONECT   51   52  140  141
CONECT   52   53  142  143
CONECT   53  144
CONECT   54  145  146
CONECT   55   56   57  147
CONECT   56  148
CONECT   57   58   59  149
CONECT   58  150
CONECT   59   60  151
CONECT   60  152
END
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SMILES for HMDB0034089 (Sitoindoside II)

CCCCCCCC\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O
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INCHI for HMDB0034089 (Sitoindoside II)

InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-Sitosterol 6-oleoylglucosideHMDB
beta-Sitosterol 3-O-(6-O-oleoyl)-beta-D-glucopyranosideHMDB
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9E)-octadec-9-enoic acidGenerator
Sitoindoside IIMeSH
Chemical FormulaC53H92O7
Average Molecular Weight841.2934
Monoisotopic Molecular Weight840.684305298
IUPAC Name(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9E)-octadec-9-enoate
Traditional Name(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9E)-octadec-9-enoate
CAS Registry Number53657-29-7
SMILES
CCCCCCCC\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16+
InChI KeyMEEONOMPSMYAQO-WUKNDPDISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassStigmastanes and derivatives
Direct ParentStigmastanes and derivatives
Alternative Parents
Substituents
  • C24-propyl-sterol-skeleton
  • Stigmastane-skeleton
  • Triterpenoid
  • Steroidal glycoside
  • Saccharolipid
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Acetal
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • 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
PropertyValueSource
Water Solubility5.6e-05 g/LALOGPS
logP9.53ALOGPS
logP13.52ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity246.09 m³·mol⁻¹ChemAxon
Polarizability105.54 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+296.93931661259
DarkChem[M-H]-286.23931661259
DeepCCS[M+H]+293.98530932474
DeepCCS[M-H]-292.1630932474
DeepCCS[M-2H]-325.40130932474
DeepCCS[M+Na]+299.64130932474
AllCCS[M+H]+292.832859911
AllCCS[M+H-H2O]+292.932859911
AllCCS[M+NH4]+292.632859911
AllCCS[M+Na]+292.632859911
AllCCS[M-H]-236.232859911
AllCCS[M+Na-2H]-243.432859911
AllCCS[M+HCOO]-251.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sitoindoside IICCCCCCCC\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O3917.3Standard polar33892256
Sitoindoside IICCCCCCCC\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O5353.0Standard non polar33892256
Sitoindoside IICCCCCCCC\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O5794.0Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 10V, Positive-QTOFsplash10-014j-1057920260-b145c0b38f6cb965b3492016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 20V, Positive-QTOFsplash10-014j-4268900100-bcfb93509a6dc52f09e22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 40V, Positive-QTOFsplash10-014j-5689300000-cdebebce535ef7b717c12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 10V, Negative-QTOFsplash10-03e9-0092410030-f1c6152143eab30447a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 20V, Negative-QTOFsplash10-03e9-0092600000-3484f6fb91018834f9b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 40V, Negative-QTOFsplash10-03di-4087900000-b1ae9c78873eda65db9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 10V, Negative-QTOFsplash10-000i-0000330090-75870722cb90c63bd2452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 20V, Negative-QTOFsplash10-08g0-4032790080-a2c0ef6453538824f6842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 40V, Negative-QTOFsplash10-08fv-9032500100-d76e809d633623abcce72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 10V, Positive-QTOFsplash10-0006-6212202390-813fa402516037835c842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 20V, Positive-QTOFsplash10-000x-9013000000-2f662c52d1dc971f91092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside II 40V, Positive-QTOFsplash10-052f-9100000000-4b6fb8c577cd1eb8fc4b2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB012349
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751526
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.