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Showing metabocard for Saringosterol 3-glucoside (HMDB0029767)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:29 UTC
Update Date2022-03-07 02:52:16 UTC
HMDB IDHMDB0029767
Secondary Accession Numbers
  • HMDB29767
Metabolite Identification
Common NameSaringosterol 3-glucoside
DescriptionSaringosterol 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 small amount of articles have been published on Saringosterol 3-glucoside.
Structure
Data?1582753461
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029767 (Saringosterol 3-glucoside)


  Mrv0541 05061304512D          

 42 46  0  0  0  0            999 V2000
   -0.5428    3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   -1.1941    2.8608    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
    0.2424    1.5050    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
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M  END
Download

3D MOL for HMDB0029767 (Saringosterol 3-glucoside)

HMDB0029767
     RDKit          3D
Saringosterol 3-glucoside
100104  0  0  0  0  0  0  0  0999 V2000
   -9.5284   -1.7241    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42100  1  0
M  END
Download

3D SDF for HMDB0029767 (Saringosterol 3-glucoside)


  Mrv0541 05061304512D          

 42 46  0  0  0  0            999 V2000
   -0.5428    3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0029767

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O7/c1-7-35(40,20(2)3)17-12-21(4)25-10-11-26-24-9-8-22-18-23(13-15-33(22,5)27(24)14-16-34(25,26)6)41-32-31(39)30(38)29(37)28(19-36)42-32/h7-8,20-21,23-32,36-40H,1,9-19H2,2-6H3

> <INCHI_KEY>
MRNRLEVLPFVWRY-UHFFFAOYSA-N

> <FORMULA>
C35H58O7

> <MOLECULAR_WEIGHT>
590.8308

> <EXACT_MASS>
590.41825421

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
69.68702422551009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({14-[5-hydroxy-5-(propan-2-yl)hept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.688307124999999

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115911

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8669237879038975

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
163.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(5-hydroxy-5-isopropylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029767 (Saringosterol 3-glucoside)

HMDB0029767
     RDKit          3D
Saringosterol 3-glucoside
100104  0  0  0  0  0  0  0  0999 V2000
   -9.5284   -1.7241    1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9363   -1.2585    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6388   -0.4606    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6927    0.2979    1.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5771   -1.4825    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591   -1.1060    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -0.3857    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -1.1883    2.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.0910    1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.6474    2.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    1.5961    2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    1.4250    1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.9094    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6979   -0.7655    1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.3974    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   -0.8972    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8130    0.1891    0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8237    0.9388   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2029    0.7287   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    1.9622    0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067   -0.5732   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3304   -0.0875    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6522   -1.7046   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1159    0.5798   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0845   -0.7322   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4397   -3.3633   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -1.2633    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7207   -2.9477    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    2.2692   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8440   -1.1780   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8502    0.2841   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 20  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 20 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
M  END
Download

PDB for HMDB0029767 (Saringosterol 3-glucoside)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.013   6.285   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.381   1.709   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.023   1.344   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      -2.229   5.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.493   4.025   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      -1.808   2.289   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       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.018   3.815   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      -3.544   3.604   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   42  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   33                                                            
CONECT    6   34                                                            
CONECT    7    1   35                                                       
CONECT    8    9   22                                                       
CONECT    9    8   24                                                       
CONECT   10   11   25                                                       
CONECT   11   10   26                                                       
CONECT   12   17   21                                                       
CONECT   13   15   23                                                       
CONECT   14   16   27                                                       
CONECT   15   13   33                                                       
CONECT   16   14   34                                                       
CONECT   17   12   35                                                       
CONECT   18   22   23                                                       
CONECT   19   28   36                                                       
CONECT   20    2    3   35                                                  
CONECT   21    4   12   25                                                  
CONECT   22    8   18   33                                                  
CONECT   23   13   18   41                                                  
CONECT   24    9   26   27                                                  
CONECT   25   10   21   34                                                  
CONECT   26   11   24   34                                                  
CONECT   27   14   24   33                                                  
CONECT   28   19   29   42                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   41   42                                                  
CONECT   33    5   15   22   27                                             
CONECT   34    6   16   25   26                                             
CONECT   35    7   17   20   40                                             
CONECT   36   19                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40   35                                                            
CONECT   41   23   32                                                       
CONECT   42   28   32                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END
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3D PDB for HMDB0029767 (Saringosterol 3-glucoside)

COMPND    HMDB0029767
HETATM    1  C1  UNL     1      -9.528  -1.724   1.270  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.936  -1.259   0.191  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.639  -0.461   0.241  1.00  0.00           C  
HETATM    4  O1  UNL     1      -7.693   0.298   1.390  1.00  0.00           O  
HETATM    5  C4  UNL     1      -6.577  -1.483   0.175  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.159  -1.106   0.228  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.668  -0.386   1.427  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.911  -1.188   2.717  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.213  -0.091   1.480  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.997   0.647   2.815  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.875   1.596   2.601  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.435   1.425   1.186  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.053   0.909   1.080  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.296  -0.316   1.820  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.698  -0.766   1.494  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.339  -0.397   0.423  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.725  -0.897   0.191  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.630   0.197  -0.313  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.813   0.189   0.429  1.00  0.00           O  
HETATM   20  C18 UNL     1       6.914  -0.099  -0.336  1.00  0.00           C  
HETATM   21  O3  UNL     1       7.824   0.939  -0.269  1.00  0.00           O  
HETATM   22  C19 UNL     1       8.988   0.717  -0.961  1.00  0.00           C  
HETATM   23  C20 UNL     1      10.203   0.729  -0.036  1.00  0.00           C  
HETATM   24  O4  UNL     1      10.318   1.962   0.604  1.00  0.00           O  
HETATM   25  C21 UNL     1       9.007  -0.573  -1.742  1.00  0.00           C  
HETATM   26  O5  UNL     1       8.310  -0.490  -2.945  1.00  0.00           O  
HETATM   27  C22 UNL     1       8.600  -1.759  -0.930  1.00  0.00           C  
HETATM   28  O6  UNL     1       9.682  -2.404  -0.341  1.00  0.00           O  
HETATM   29  C23 UNL     1       7.582  -1.369   0.125  1.00  0.00           C  
HETATM   30  O7  UNL     1       6.586  -2.350   0.230  1.00  0.00           O  
HETATM   31  C24 UNL     1       4.038   1.565  -0.166  1.00  0.00           C  
HETATM   32  C25 UNL     1       2.639   1.752  -0.586  1.00  0.00           C  
HETATM   33  C26 UNL     1       1.786   0.504  -0.606  1.00  0.00           C  
HETATM   34  C27 UNL     1       1.899  -0.081  -2.005  1.00  0.00           C  
HETATM   35  C28 UNL     1       0.337   0.874  -0.385  1.00  0.00           C  
HETATM   36  C29 UNL     1      -0.634   0.102  -1.206  1.00  0.00           C  
HETATM   37  C30 UNL     1      -1.887  -0.343  -0.560  1.00  0.00           C  
HETATM   38  C31 UNL     1      -2.500   0.635   0.446  1.00  0.00           C  
HETATM   39  C32 UNL     1      -3.271   1.625  -0.390  1.00  0.00           C  
HETATM   40  C33 UNL     1      -7.743   0.488  -0.929  1.00  0.00           C  
HETATM   41  C34 UNL     1      -7.843  -0.144  -2.265  1.00  0.00           C  
HETATM   42  C35 UNL     1      -6.706   1.574  -0.952  1.00  0.00           C  
HETATM   43  H1  UNL     1      -9.088  -1.542   2.252  1.00  0.00           H  
HETATM   44  H2  UNL     1     -10.451  -2.287   1.199  1.00  0.00           H  
HETATM   45  H3  UNL     1      -9.361  -1.434  -0.773  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.968   1.220   1.252  1.00  0.00           H  
HETATM   47  H5  UNL     1      -6.699  -1.965  -0.857  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.820  -2.397   0.815  1.00  0.00           H  
HETATM   49  H7  UNL     1      -4.586  -2.086   0.194  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.909  -0.583  -0.713  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.221   0.548   1.556  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.034  -1.825   2.962  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.775  -1.835   2.652  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.047  -0.514   3.589  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.703  -1.098   1.632  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.843  -0.075   3.642  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.900   1.231   3.092  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.001   1.418   3.260  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.179   2.658   2.837  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.377   2.480   0.762  1.00  0.00           H  
HETATM   61  H19 UNL     1       0.604   1.732   1.507  1.00  0.00           H  
HETATM   62  H20 UNL     1       0.330  -0.088   2.924  1.00  0.00           H  
HETATM   63  H21 UNL     1      -0.326  -1.195   1.708  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.185  -1.424   2.194  1.00  0.00           H  
HETATM   65  H23 UNL     1       3.652  -1.705  -0.566  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.172  -1.339   1.086  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.926  -0.040  -1.355  1.00  0.00           H  
HETATM   68  H26 UNL     1       6.587  -0.259  -1.387  1.00  0.00           H  
HETATM   69  H27 UNL     1       9.122   1.539  -1.695  1.00  0.00           H  
HETATM   70  H28 UNL     1      10.128  -0.051   0.743  1.00  0.00           H  
HETATM   71  H29 UNL     1      11.116   0.580  -0.631  1.00  0.00           H  
HETATM   72  H30 UNL     1      10.700   1.809   1.507  1.00  0.00           H  
HETATM   73  H31 UNL     1      10.085  -0.732  -2.045  1.00  0.00           H  
HETATM   74  H32 UNL     1       8.170   0.435  -3.221  1.00  0.00           H  
HETATM   75  H33 UNL     1       8.150  -2.503  -1.639  1.00  0.00           H  
HETATM   76  H34 UNL     1       9.440  -3.363  -0.223  1.00  0.00           H  
HETATM   77  H35 UNL     1       8.072  -1.263   1.117  1.00  0.00           H  
HETATM   78  H36 UNL     1       6.721  -2.948   0.987  1.00  0.00           H  
HETATM   79  H37 UNL     1       4.737   2.269  -0.700  1.00  0.00           H  
HETATM   80  H38 UNL     1       4.139   1.859   0.918  1.00  0.00           H  
HETATM   81  H39 UNL     1       2.608   2.186  -1.607  1.00  0.00           H  
HETATM   82  H40 UNL     1       2.129   2.528   0.054  1.00  0.00           H  
HETATM   83  H41 UNL     1       1.844  -1.178  -2.004  1.00  0.00           H  
HETATM   84  H42 UNL     1       1.107   0.299  -2.687  1.00  0.00           H  
HETATM   85  H43 UNL     1       2.850   0.284  -2.497  1.00  0.00           H  
HETATM   86  H44 UNL     1       0.248   1.951  -0.721  1.00  0.00           H  
HETATM   87  H45 UNL     1      -0.103  -0.844  -1.528  1.00  0.00           H  
HETATM   88  H46 UNL     1      -0.836   0.631  -2.185  1.00  0.00           H  
HETATM   89  H47 UNL     1      -2.635  -0.470  -1.406  1.00  0.00           H  
HETATM   90  H48 UNL     1      -1.841  -1.384  -0.128  1.00  0.00           H  
HETATM   91  H49 UNL     1      -4.078   2.121   0.128  1.00  0.00           H  
HETATM   92  H50 UNL     1      -2.543   2.460  -0.646  1.00  0.00           H  
HETATM   93  H51 UNL     1      -3.515   1.221  -1.407  1.00  0.00           H  
HETATM   94  H52 UNL     1      -8.727   1.068  -0.785  1.00  0.00           H  
HETATM   95  H53 UNL     1      -7.994  -1.265  -2.244  1.00  0.00           H  
HETATM   96  H54 UNL     1      -8.733   0.254  -2.795  1.00  0.00           H  
HETATM   97  H55 UNL     1      -6.986   0.110  -2.943  1.00  0.00           H  
HETATM   98  H56 UNL     1      -7.195   2.478  -1.442  1.00  0.00           H  
HETATM   99  H57 UNL     1      -6.431   1.930   0.041  1.00  0.00           H  
HETATM  100  H58 UNL     1      -5.866   1.352  -1.639  1.00  0.00           H  
CONECT    1    2    2   43   44
CONECT    2    3   45
CONECT    3    4    5   40
CONECT    4   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8    9   51
CONECT    8   52   53   54
CONECT    9   10   38   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   38   60
CONECT   13   14   35   61
CONECT   14   15   62   63
CONECT   15   16   16   64
CONECT   16   17   33
CONECT   17   18   65   66
CONECT   18   19   31   67
CONECT   19   20
CONECT   20   21   29   68
CONECT   21   22
CONECT   22   23   25   69
CONECT   23   24   70   71
CONECT   24   72
CONECT   25   26   27   73
CONECT   26   74
CONECT   27   28   29   75
CONECT   28   76
CONECT   29   30   77
CONECT   30   78
CONECT   31   32   79   80
CONECT   32   33   81   82
CONECT   33   34   35
CONECT   34   83   84   85
CONECT   35   36   86
CONECT   36   37   87   88
CONECT   37   38   89   90
CONECT   38   39
CONECT   39   91   92   93
CONECT   40   41   42   94
CONECT   41   95   96   97
CONECT   42   98   99  100
END
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SMILES for HMDB0029767 (Saringosterol 3-glucoside)

CC(C)C(O)(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C=C
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INCHI for HMDB0029767 (Saringosterol 3-glucoside)

InChI=1S/C35H58O7/c1-7-35(40,20(2)3)17-12-21(4)25-10-11-26-24-9-8-22-18-23(13-15-33(22,5)27(24)14-16-34(25,26)6)41-32-31(39)30(38)29(37)28(19-36)42-32/h7-8,20-21,23-32,36-40H,1,9-19H2,2-6H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC35H58O7
Average Molecular Weight590.8308
Monoisotopic Molecular Weight590.41825421
IUPAC Name2-({14-[5-hydroxy-5-(propan-2-yl)hept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[14-(5-hydroxy-5-isopropylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC(C)C(O)(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C=C
InChI Identifier
InChI=1S/C35H58O7/c1-7-35(40,20(2)3)17-12-21(4)25-10-11-26-24-9-8-22-18-23(13-15-33(22,5)27(24)14-16-34(25,26)6)41-32-31(39)30(38)29(37)28(19-36)42-32/h7-8,20-21,23-32,36-40H,1,9-19H2,2-6H3
InChI KeyMRNRLEVLPFVWRY-UHFFFAOYSA-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
  • Triterpenoid
  • Stigmastane-skeleton
  • Steroidal glycoside
  • 24-hydroxysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • Monohydroxy bile acid, alcohol, or derivatives
  • Bile acid, alcohol, or derivatives
  • Delta-5-steroid
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Tertiary alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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 Solubility0.012 g/LALOGPS
logP4.31ALOGPS
logP4.69ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity163.67 m³·mol⁻¹ChemAxon
Polarizability69.69 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
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]+236.2431661259
DarkChem[M-H]-227.09331661259
DeepCCS[M-2H]-265.84330932474
DeepCCS[M+Na]+241.26730932474
AllCCS[M+H]+241.932859911
AllCCS[M+H-H2O]+241.032859911
AllCCS[M+NH4]+242.832859911
AllCCS[M+Na]+243.032859911
AllCCS[M-H]-219.732859911
AllCCS[M+Na-2H]-223.932859911
AllCCS[M+HCOO]-228.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Saringosterol 3-glucosideCC(C)C(O)(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C=C3152.0Standard polar33892256
Saringosterol 3-glucosideCC(C)C(O)(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C=C4118.6Standard non polar33892256
Saringosterol 3-glucosideCC(C)C(O)(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C=C4601.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Saringosterol 3-glucoside,1TMS,isomer #1C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4769.2Semi standard non polar33892256
Saringosterol 3-glucoside,1TMS,isomer #2C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4737.8Semi standard non polar33892256
Saringosterol 3-glucoside,1TMS,isomer #3C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4744.5Semi standard non polar33892256
Saringosterol 3-glucoside,1TMS,isomer #4C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4730.8Semi standard non polar33892256
Saringosterol 3-glucoside,1TMS,isomer #5C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4724.2Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #1C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4670.9Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #10C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4612.4Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #2C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4679.7Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #3C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4651.0Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #4C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4656.1Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #5C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4640.9Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #6C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4608.8Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #7C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4632.9Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #8C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4611.7Semi standard non polar33892256
Saringosterol 3-glucoside,2TMS,isomer #9C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4614.2Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #1C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4596.7Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #10C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4524.5Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #2C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4574.3Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #3C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4585.2Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #4C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4564.5Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #5C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4563.7Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #6C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4561.9Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #7C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4531.6Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #8C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4513.3Semi standard non polar33892256
Saringosterol 3-glucoside,3TMS,isomer #9C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C4520.8Semi standard non polar33892256
Saringosterol 3-glucoside,4TMS,isomer #1C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4504.6Semi standard non polar33892256
Saringosterol 3-glucoside,4TMS,isomer #2C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4485.0Semi standard non polar33892256
Saringosterol 3-glucoside,4TMS,isomer #3C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4486.4Semi standard non polar33892256
Saringosterol 3-glucoside,4TMS,isomer #4C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)(O[Si](C)(C)C)C(C)C4482.4Semi standard non polar33892256
Saringosterol 3-glucoside,4TMS,isomer #5C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(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)C3CCC12C)C(C)C4465.5Semi standard non polar33892256
Saringosterol 3-glucoside,1TBDMS,isomer #1C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C(C)(C)C)C(C)C4989.3Semi standard non polar33892256
Saringosterol 3-glucoside,1TBDMS,isomer #2C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4942.0Semi standard non polar33892256
Saringosterol 3-glucoside,1TBDMS,isomer #3C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C4978.0Semi standard non polar33892256
Saringosterol 3-glucoside,1TBDMS,isomer #4C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C4961.6Semi standard non polar33892256
Saringosterol 3-glucoside,1TBDMS,isomer #5C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C4955.9Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #1C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C(C)(C)C)C(C)C5108.0Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #10C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C5054.2Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #2C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C(C)(C)C)C(C)C5123.8Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #3C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)(O[Si](C)(C)C(C)(C)C)C(C)C5093.1Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #4C=CC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)(O[Si](C)(C)C(C)(C)C)C(C)C5105.9Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #5C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C5068.4Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #6C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C5034.3Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #7C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C5063.7Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #8C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C5053.7Semi standard non polar33892256
Saringosterol 3-glucoside,2TBDMS,isomer #9C=CC(O)(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C5063.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (1 TMS) - 70eV, Positivesplash10-00r2-5300209000-08c571fe55de7feef8842017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS ("Saringosterol 3-glucoside,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Saringosterol 3-glucoside GC-MS (TMS_3_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 10V, Positive-QTOFsplash10-03ml-0102980000-cbfff5881bc3ca7af4b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 20V, Positive-QTOFsplash10-03di-0204910000-fa0c6105b81e0df215e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 40V, Positive-QTOFsplash10-03xr-2659300000-6b03c146f20f2026b4ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 10V, Negative-QTOFsplash10-0550-1100790000-10b435e4d3066d0c17122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 20V, Negative-QTOFsplash10-056r-1101920000-5d58d043964243bc46072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 40V, Negative-QTOFsplash10-06vi-5201900000-22ac553c33bf1fd7bfb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 10V, Positive-QTOFsplash10-054k-0000290000-985f901dc2e6893dbbbd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 20V, Positive-QTOFsplash10-08gm-6566390000-09b5ef13e9670333c0e82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 40V, Positive-QTOFsplash10-05mx-9426710000-e33d09624f4bc4f385be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 10V, Negative-QTOFsplash10-000i-0000090000-093ab22588354e22c7e12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 20V, Negative-QTOFsplash10-0079-5000390000-df0cc1ee36f72f73b17f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Saringosterol 3-glucoside 40V, Negative-QTOFsplash10-0a4i-9000440000-32aa21c194bf56f958ce2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
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 IDFDB000974
KNApSAcK IDNot Available
Chemspider ID8638063
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10462651
PDB IDNot Available
ChEBI ID172762
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.