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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:40 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033089

Secondary Accession Numbers

HMDB33089

Metabolite Identification

Common Name

(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside

Description

(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 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. Based on a literature review a significant number of articles have been published on (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061306542D          

 41 45  0  0  0  0            999 V2000
   -0.8858    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  2  2  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 22  7  1  0  0  0  0
 22  9  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
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 25 11  2  0  0  0  0
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 33 32  1  0  0  0  0
 34  5  1  0  0  0  0
 34 16  1  0  0  0  0
 34 23  1  0  0  0  0
 34 28  1  0  0  0  0
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 40 24  1  0  0  0  0
 40 33  1  0  0  0  0
 41 29  1  0  0  0  0
 41 33  1  0  0  0  0
M  END

HMDB0033089
     RDKit          3D
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside
 97101  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061306542D          

 41 45  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0033089

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,21-24,26-33,36-39H,2,7,10,12-19H2,1,3-6H3/b9-8+

> <INCHI_KEY>
XUUMFDUVFVNHSM-CMDGGOBGSA-N

> <FORMULA>
C35H56O6

> <MOLECULAR_WEIGHT>
572.8155

> <EXACT_MASS>
572.407689524

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.1744173988665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.364073678666664

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200095770561717

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210576078201704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415256562

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
163.0735

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033089
     RDKit          3D
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside
 97101  0  0  0  0  0  0  0  0999 V2000
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 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
M  END

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      -1.653   1.172   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.489   4.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.383   6.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.599   2.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.575   2.040   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.964   5.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.568   3.218   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7    1   22                                                       
CONECT    8    9   21                                                       
CONECT    9    8   22                                                       
CONECT   10   11   23                                                       
CONECT   11   10   25                                                       
CONECT   12   13   26                                                       
CONECT   13   12   27                                                       
CONECT   14   16   24                                                       
CONECT   15   17   28                                                       
CONECT   16   14   34                                                       
CONECT   17   15   35                                                       
CONECT   18   23   24                                                       
CONECT   19   29   36                                                       
CONECT   20    2    3   22                                                  
CONECT   21    4    8   26                                                  
CONECT   22    7    9   20                                                  
CONECT   23   10   18   34                                                  
CONECT   24   14   18   40                                                  
CONECT   25   11   27   28                                                  
CONECT   26   12   21   35                                                  
CONECT   27   13   25   35                                                  
CONECT   28   15   25   34                                                  
CONECT   29   19   30   41                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   40   41                                                  
CONECT   34    5   16   23   28                                             
CONECT   35    6   17   26   27                                             
CONECT   36   19                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   24   33                                                       
CONECT   41   29   33                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0033089
HETATM    1  C1  UNL     1      -7.869  -2.401  -2.337  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.431  -1.373  -1.951  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.335  -0.618  -2.947  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.144  -0.591  -0.669  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.795  -1.125  -0.219  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.691  -0.448  -0.382  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.326  -0.877   0.016  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.423  -2.160   0.786  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.759   0.207   0.915  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.866   1.542   0.140  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.503   2.230   0.339  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.628   1.008   0.216  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.243   1.226   0.615  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.352   2.390   0.429  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.731   2.658   0.805  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.458   1.491   1.346  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.939   1.644   1.039  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.379   1.208  -0.289  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.471   0.359  -0.136  1.00  0.00           O  
HETATM   20  C19 UNL     1       6.615   0.735  -0.772  1.00  0.00           C  
HETATM   21  O2  UNL     1       6.996  -0.339  -1.588  1.00  0.00           O  
HETATM   22  C20 UNL     1       6.958  -1.452  -0.722  1.00  0.00           C  
HETATM   23  C21 UNL     1       6.676  -2.746  -1.461  1.00  0.00           C  
HETATM   24  O3  UNL     1       7.665  -3.012  -2.403  1.00  0.00           O  
HETATM   25  C22 UNL     1       8.292  -1.446  -0.014  1.00  0.00           C  
HETATM   26  O4  UNL     1       9.362  -1.605  -0.861  1.00  0.00           O  
HETATM   27  C23 UNL     1       8.410  -0.172   0.776  1.00  0.00           C  
HETATM   28  O5  UNL     1       9.803   0.073   0.886  1.00  0.00           O  
HETATM   29  C24 UNL     1       7.750   1.020   0.194  1.00  0.00           C  
HETATM   30  O6  UNL     1       8.672   1.826  -0.444  1.00  0.00           O  
HETATM   31  C25 UNL     1       3.372   0.602  -1.199  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.122   0.085  -0.614  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.973   0.174   0.866  1.00  0.00           C  
HETATM   34  C28 UNL     1       2.666  -0.992   1.535  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.499   0.061   1.226  1.00  0.00           C  
HETATM   36  C30 UNL     1      -0.148  -1.181   0.732  1.00  0.00           C  
HETATM   37  C31 UNL     1      -1.639  -1.219   1.096  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.297   0.086   1.223  1.00  0.00           C  
HETATM   39  C33 UNL     1      -2.097   0.702   2.620  1.00  0.00           C  
HETATM   40  C34 UNL     1      -7.958   0.861  -1.114  1.00  0.00           C  
HETATM   41  C35 UNL     1      -7.656   1.778   0.042  1.00  0.00           C  
HETATM   42  H1  UNL     1      -7.396  -3.265  -2.656  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.485  -2.812  -1.090  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.780   0.245  -3.339  1.00  0.00           H  
HETATM   45  H4  UNL     1     -10.222  -0.298  -2.366  1.00  0.00           H  
HETATM   46  H5  UNL     1      -9.542  -1.325  -3.762  1.00  0.00           H  
HETATM   47  H6  UNL     1      -8.907  -0.706   0.009  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.817  -2.075   0.275  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.775   0.553  -0.873  1.00  0.00           H  
HETATM   50  H9  UNL     1      -3.732  -0.979  -0.930  1.00  0.00           H  
HETATM   51  H10 UNL     1      -3.848  -2.051   1.752  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.077  -3.060   0.211  1.00  0.00           H  
HETATM   53  H12 UNL     1      -5.422  -2.440   1.159  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.342   0.277   1.820  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.983   1.347  -0.947  1.00  0.00           H  
HETATM   56  H15 UNL     1      -4.703   2.148   0.489  1.00  0.00           H  
HETATM   57  H16 UNL     1      -2.385   2.927  -0.529  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.411   2.673   1.317  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.644   0.561  -0.806  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.289   3.163  -0.043  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.264   3.133  -0.062  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.687   3.451   1.623  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.385   1.513   2.467  1.00  0.00           H  
HETATM   64  H23 UNL     1       4.158   2.732   1.247  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.480   1.099   1.866  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.800   2.089  -0.861  1.00  0.00           H  
HETATM   67  H26 UNL     1       6.480   1.661  -1.368  1.00  0.00           H  
HETATM   68  H27 UNL     1       6.168  -1.355   0.027  1.00  0.00           H  
HETATM   69  H28 UNL     1       6.439  -3.553  -0.773  1.00  0.00           H  
HETATM   70  H29 UNL     1       5.737  -2.615  -2.085  1.00  0.00           H  
HETATM   71  H30 UNL     1       7.493  -3.910  -2.783  1.00  0.00           H  
HETATM   72  H31 UNL     1       8.290  -2.302   0.731  1.00  0.00           H  
HETATM   73  H32 UNL     1       9.181  -1.224  -1.769  1.00  0.00           H  
HETATM   74  H33 UNL     1       8.070  -0.347   1.843  1.00  0.00           H  
HETATM   75  H34 UNL     1      10.117   0.756   0.239  1.00  0.00           H  
HETATM   76  H35 UNL     1       7.323   1.641   1.032  1.00  0.00           H  
HETATM   77  H36 UNL     1       8.981   1.470  -1.291  1.00  0.00           H  
HETATM   78  H37 UNL     1       3.869  -0.216  -1.770  1.00  0.00           H  
HETATM   79  H38 UNL     1       3.067   1.343  -2.007  1.00  0.00           H  
HETATM   80  H39 UNL     1       1.200   0.571  -1.054  1.00  0.00           H  
HETATM   81  H40 UNL     1       1.952  -1.004  -0.902  1.00  0.00           H  
HETATM   82  H41 UNL     1       3.766  -0.930   1.517  1.00  0.00           H  
HETATM   83  H42 UNL     1       2.410  -0.965   2.646  1.00  0.00           H  
HETATM   84  H43 UNL     1       2.247  -1.956   1.159  1.00  0.00           H  
HETATM   85  H44 UNL     1       0.455   0.045   2.325  1.00  0.00           H  
HETATM   86  H45 UNL     1       0.013  -1.302  -0.344  1.00  0.00           H  
HETATM   87  H46 UNL     1       0.305  -2.116   1.188  1.00  0.00           H  
HETATM   88  H47 UNL     1      -1.674  -1.793   2.072  1.00  0.00           H  
HETATM   89  H48 UNL     1      -2.080  -1.813   0.256  1.00  0.00           H  
HETATM   90  H49 UNL     1      -3.042   1.147   3.009  1.00  0.00           H  
HETATM   91  H50 UNL     1      -1.366   1.533   2.562  1.00  0.00           H  
HETATM   92  H51 UNL     1      -1.792  -0.072   3.364  1.00  0.00           H  
HETATM   93  H52 UNL     1      -8.962   1.224  -1.509  1.00  0.00           H  
HETATM   94  H53 UNL     1      -7.222   0.924  -1.890  1.00  0.00           H  
HETATM   95  H54 UNL     1      -8.601   2.192   0.489  1.00  0.00           H  
HETATM   96  H55 UNL     1      -7.058   2.613  -0.328  1.00  0.00           H  
HETATM   97  H56 UNL     1      -7.136   1.242   0.892  1.00  0.00           H  
CONECT    1    2    2   42   43
CONECT    2    3    4
CONECT    3   44   45   46
CONECT    4    5   40   47
CONECT    5    6    6   48
CONECT    6    7   49
CONECT    7    8    9   50
CONECT    8   51   52   53
CONECT    9   10   38   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   38   59
CONECT   13   14   14   35
CONECT   14   15   60
CONECT   15   16   61   62
CONECT   16   17   33   63
CONECT   17   18   64   65
CONECT   18   19   31   66
CONECT   19   20
CONECT   20   21   29   67
CONECT   21   22
CONECT   22   23   25   68
CONECT   23   24   69   70
CONECT   24   71
CONECT   25   26   27   72
CONECT   26   73
CONECT   27   28   29   74
CONECT   28   75
CONECT   29   30   76
CONECT   30   77
CONECT   31   32   78   79
CONECT   32   33   80   81
CONECT   33   34   35
CONECT   34   82   83   84
CONECT   35   36   85
CONECT   36   37   86   87
CONECT   37   38   88   89
CONECT   38   39
CONECT   39   90   91   92
CONECT   40   41   93   94
CONECT   41   95   96   97
END

HMDB0033089
     RDKit          3D
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside
 97101  0  0  0  0  0  0  0  0999 V2000
   -7.8694   -2.4012   -2.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4306   -1.3726   -1.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3350   -0.6178   -2.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   -0.5909   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7951   -1.1252   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6914   -0.4483   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264   -0.8766    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -2.1598    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    0.2066    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.5417    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    2.2297    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.0085    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.2264    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3520    2.3900    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    2.6575    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    1.4911    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9394    1.6443    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    1.2083   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    0.3594   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    0.7348   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -0.3392   -1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579   -1.4519   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760   -2.7459   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6652   -3.0119   -2.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916   -1.4462   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3617   -1.6054   -0.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4098   -0.1716    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8028    0.0731    0.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    1.0196    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    1.8260   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    0.6021   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217    0.0853   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    0.1742    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.9918    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    0.0606    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -1.1812    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.2191    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.0864    1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    0.7018    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9578    0.8612   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6558    1.7780    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -3.2654   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4854   -2.8117   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7801    0.2447   -3.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2217   -0.2983   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5415   -1.3248   -3.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9070   -0.7055    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8172   -2.0752    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7748    0.5525   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -0.9791   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -2.0513    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0771   -3.0605    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221   -2.4405    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3424    0.2769    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    1.3473   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    2.1482    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    2.9272   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    2.6732    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    0.5610   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    3.1632   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644    3.1332   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    3.4508    1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    1.5134    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    2.7322    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.0991    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    2.0892   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    1.6607   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681   -1.3551    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -3.5534   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -2.6149   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -3.9097   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899   -2.3016    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807   -1.2242   -1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704   -0.3474    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1173    0.7561    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231    1.6410    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812    1.4699   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.2163   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    1.3432   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.5706   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -1.0037   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -0.9295    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.9651    2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -1.9555    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    0.0454    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -1.3018   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -2.1157    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6735   -1.7932    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -1.8134    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    1.1470    3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    1.5333    2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -0.0723    3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9618    1.2245   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2224    0.9240   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6009    2.1924    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0583    2.6127   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    1.2420    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₆

Average Molecular Weight

572.8155

Monoisotopic Molecular Weight

572.407689524

IUPAC Name

2-({14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

99782-87-3

SMILES

CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)=C

InChI Identifier

InChI=1S/C35H56O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,21-24,26-33,36-39H,2,7,10,12-19H2,1,3-6H3/b9-8+

InChI Key

XUUMFDUVFVNHSM-CMDGGOBGSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
Steroidal glycoside
Delta-7-steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033089)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0033089)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033089)

Source

Endogenous

Endogenous (HMDB: HMDB0033089)

Plant

Plant (HMDB: HMDB0033089)

Animal

Animal (HMDB: HMDB0033089)

Exogenous

Food

Food (HMDB: HMDB0033089)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0033089)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033089)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033089)

Lipid metabolism pathway (HMDB: HMDB0033089)

Cellular process

Cell signaling (HMDB: HMDB0033089)

Biochemical process

Lipid transport (HMDB: HMDB0033089)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033089)

Molecular messenger

Signaling molecule (HMDB: HMDB0033089)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033089)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0067 g/L	ALOGPS
logP	5.51	ALOGPS
logP	5.36	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.07 m³·mol⁻¹	ChemAxon
Polarizability	68.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.532	31661259
DarkChem	[M-H]-	228.288	31661259
DeepCCS	[M-2H]-	263.285	30932474
DeepCCS	[M+Na]+	238.71	30932474
AllCCS	[M+H]+	240.6	32859911
AllCCS	[M+H-H2O]+	239.5	32859911
AllCCS	[M+NH4]+	241.5	32859911
AllCCS	[M+Na]+	241.8	32859911
AllCCS	[M-H]-	218.5	32859911
AllCCS	[M+Na-2H]-	222.4	32859911
AllCCS	[M+HCOO]-	226.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.08 minutes	32390414
Predicted by Siyang on May 30, 2022	19.4734 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.05 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	67.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3829.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	256.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	257.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	493.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	846.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	867.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1616.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	728.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2023.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	553.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	565.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	168.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	322.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside	CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)=C	3124.5	Standard polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside	CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)=C	3953.2	Standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside	CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)=C	4386.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,1TMS,isomer #1	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC21C)CC	4598.9	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,1TMS,isomer #2	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C)CC	4594.9	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,1TMS,isomer #3	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C)CC	4570.9	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,1TMS,isomer #4	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C)CC	4586.5	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TMS,isomer #1	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C)CC	4537.6	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TMS,isomer #2	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C)CC	4516.2	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TMS,isomer #3	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C)CC	4532.6	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TMS,isomer #4	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C)CC	4505.7	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TMS,isomer #5	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C)CC	4520.4	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TMS,isomer #6	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C)CC	4513.1	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,3TMS,isomer #1	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C)CC	4474.6	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,3TMS,isomer #2	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C)CC	4466.3	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,3TMS,isomer #3	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C)CC	4461.8	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,3TMS,isomer #4	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C)CC	4477.0	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,4TMS,isomer #1	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C)CC	4445.3	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,1TBDMS,isomer #1	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC21C)CC	4824.0	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,1TBDMS,isomer #2	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC21C)CC	4827.8	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,1TBDMS,isomer #3	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC21C)CC	4806.8	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,1TBDMS,isomer #4	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)CC	4822.5	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TBDMS,isomer #1	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC21C)CC	4976.4	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TBDMS,isomer #2	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC21C)CC	4946.1	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TBDMS,isomer #3	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)CC	4973.6	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TBDMS,isomer #4	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC21C)CC	4946.3	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TBDMS,isomer #5	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)CC	4962.9	Semi standard non polar	33892256
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,2TBDMS,isomer #6	C=C(C)C(/C=C/C(C)C1CCC2C3=CCC4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)CC	4951.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-4403190000-169f5b8373d89729bd2f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-016u-3314009000-c1d1a8079af7a4edc95a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS ("(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 10V, Positive-QTOF	splash10-03kc-3107890000-dc402cc76903eaf61d30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 20V, Positive-QTOF	splash10-03dl-5219500000-5eab588480938dc51fc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 40V, Positive-QTOF	splash10-029y-8559200000-3540a65be066f2e4bf16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 10V, Negative-QTOF	splash10-05fr-1202690000-06abae6b08be1feed999	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 20V, Negative-QTOF	splash10-0a4i-1203920000-fe6ef025ce61584038c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 40V, Negative-QTOF	splash10-0a4l-8008900000-fc64fd5679199552887d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 10V, Negative-QTOF	splash10-00di-0000090000-066419fd806071238982	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 20V, Negative-QTOF	splash10-00di-4100490000-9627f2c2ae9b413fe7ed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 40V, Negative-QTOF	splash10-0a4l-9102430000-f6388cb2e535c2121b4d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 10V, Positive-QTOF	splash10-00di-3200390000-d45938024b8b552315f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 20V, Positive-QTOF	splash10-0a7i-7139330000-a8bee4e0849574daa9fb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside 40V, Positive-QTOF	splash10-00fs-9320610000-5f1cc20c68768c6a80c8	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011084

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751370

PDB ID

Not Available

ChEBI ID

176120

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside (HMDB0033089)

MOL for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

3D MOL for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

3D SDF for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

3D-SDF for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

PDB for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

3D PDB for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

SMILES for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

INCHI for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

Structure for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

3D Structure for HMDB0033089 ((3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra