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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:43:23 UTC

Update Date

2022-03-07 02:53:55 UTC

HMDB ID

HMDB0033949

Secondary Accession Numbers

HMDB33949

Metabolite Identification

Common Name

beta-Sitosterol 3-O-beta-D-galactopyranoside

Description

exo-Dehydrochalepin belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. exo-Dehydrochalepin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, exo-Dehydrochalepin has been detected, but not quantified in, herbs and spices. This could make exo-dehydrochalepin a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241210062D          

 41 45  0  0  0  0            999 V2000
    1.7116    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0649    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 25  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0033949
     RDKit          3D
beta-Sitosterol 3-O-beta-D-galactopyranoside
101105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241210062D          

 41 45  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0033949

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O6/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/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3

> <INCHI_KEY>
NPJICTMALKLTFW-UHFFFAOYSA-N

> <FORMULA>
C35H60O6

> <MOLECULAR_WEIGHT>
576.8473

> <EXACT_MASS>
576.438989652

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.13425737444298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[14-(5-ethyl-6-methylheptan-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>
5.71

> <JCHEM_LOGP>
6.073641146333333

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
162.17940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(5-ethyl-6-methylheptan-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

$$$$

HMDB0033949
     RDKit          3D
beta-Sitosterol 3-O-beta-D-galactopyranoside
101105  0  0  0  0  0  0  0  0999 V2000
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  2 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 19 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 31 83  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.195   1.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.036   0.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.702   1.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.368   0.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.368  -1.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.702  -2.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.036  -1.301   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.498  -1.778   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.404  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.498   0.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.885   3.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.975   2.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.481   2.496   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.569   1.408   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.054   1.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.454   3.294   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.364   4.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.702  -3.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.368  -4.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.963  -3.612   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.297  -4.382   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.629  -3.612   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.629  -2.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.297  -1.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.963  -2.070   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.963  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.630   1.116   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.145   0.713   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.745  -0.769   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.963  -4.382   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.297  -3.612   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.628  -4.382   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.962  -3.612   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.962  -2.070   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.296  -1.301   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.628   0.236   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.628  -1.301   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.297  -2.070   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.296  -4.382   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.630  -3.612   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -4.963  -1.301   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   18                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   12                                                  
CONECT   11   12                                                            
CONECT   12   10   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    5   20   24   26                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   15   27   29                                                  
CONECT   29   28                                                            
CONECT   30   22   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   34   36   38                                                  
CONECT   38   31   37   41                                                  
CONECT   39   33   40                                                       
CONECT   40   39                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0033949
HETATM    1  C1  UNL     1      -8.841   0.741   1.881  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.118   0.243   0.678  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.842  -0.482   0.927  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.791   0.318   1.648  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.374   1.564   0.886  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.762   1.250  -0.463  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.442   2.591  -1.084  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.670   0.271  -0.478  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.277   0.079  -1.956  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.907   0.660  -2.132  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.527   1.270  -0.802  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.080   1.318  -0.533  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.593   1.727  -1.848  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.049   1.755  -1.703  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.641   0.702  -1.101  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.097   0.784  -0.984  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.652  -0.216  -0.054  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.036  -0.370  -0.163  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.746  -0.074   0.968  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.624   0.951   0.675  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.944   0.711   0.932  1.00  0.00           C  
HETATM   22  C20 UNL     1       9.739   1.846   0.269  1.00  0.00           C  
HETATM   23  O3  UNL     1       9.397   3.086   0.758  1.00  0.00           O  
HETATM   24  C21 UNL     1       9.489  -0.563   0.315  1.00  0.00           C  
HETATM   25  O4  UNL     1       9.973  -0.345  -0.952  1.00  0.00           O  
HETATM   26  C22 UNL     1       8.447  -1.657   0.268  1.00  0.00           C  
HETATM   27  O5  UNL     1       7.710  -1.495  -0.923  1.00  0.00           O  
HETATM   28  C23 UNL     1       7.471  -1.335   1.403  1.00  0.00           C  
HETATM   29  O6  UNL     1       8.105  -1.190   2.618  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.925  -1.511  -0.168  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.515  -1.281   0.349  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.749  -0.387  -0.646  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.337  -1.300  -1.772  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.573   0.167   0.139  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.318  -0.918   0.617  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.713  -0.927   0.143  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.376   0.475   0.144  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.262   0.901   1.562  1.00  0.00           C  
HETATM   39  C33 UNL     1      -6.992  -1.841   1.556  1.00  0.00           C  
HETATM   40  C34 UNL     1      -7.654  -1.858   2.891  1.00  0.00           C  
HETATM   41  C35 UNL     1      -7.679  -2.817   0.607  1.00  0.00           C  
HETATM   42  H1  UNL     1      -9.516   1.585   1.533  1.00  0.00           H  
HETATM   43  H2  UNL     1      -9.547   0.019   2.334  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.180   1.243   2.626  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.996   1.097  -0.034  1.00  0.00           H  
HETATM   46  H5  UNL     1      -8.848  -0.433   0.135  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.435  -0.708  -0.118  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.134   0.673   2.640  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.892  -0.301   1.810  1.00  0.00           H  
HETATM   50  H9  UNL     1      -6.367   2.076   0.654  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.840   2.281   1.493  1.00  0.00           H  
HETATM   52  H11 UNL     1      -5.584   0.844  -1.070  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.953   2.508  -2.071  1.00  0.00           H  
HETATM   54  H13 UNL     1      -5.456   3.044  -1.319  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.003   3.313  -0.390  1.00  0.00           H  
HETATM   56  H15 UNL     1      -4.085  -0.706  -0.153  1.00  0.00           H  
HETATM   57  H16 UNL     1      -3.290  -1.002  -2.222  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.989   0.578  -2.635  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.875   1.426  -2.964  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.242  -0.153  -2.463  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.887   2.341  -0.885  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.099   2.237   0.115  1.00  0.00           H  
HETATM   63  H22 UNL     1       0.253   1.175  -2.715  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.268   2.797  -2.037  1.00  0.00           H  
HETATM   65  H24 UNL     1       2.665   2.598  -2.065  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.308   1.817  -0.559  1.00  0.00           H  
HETATM   67  H26 UNL     1       4.504   0.717  -2.021  1.00  0.00           H  
HETATM   68  H27 UNL     1       4.484   0.143   1.004  1.00  0.00           H  
HETATM   69  H28 UNL     1       6.093   0.246   1.804  1.00  0.00           H  
HETATM   70  H29 UNL     1       9.212   0.772   2.020  1.00  0.00           H  
HETATM   71  H30 UNL     1       9.658   1.776  -0.840  1.00  0.00           H  
HETATM   72  H31 UNL     1      10.802   1.648   0.521  1.00  0.00           H  
HETATM   73  H32 UNL     1       9.460   3.035   1.749  1.00  0.00           H  
HETATM   74  H33 UNL     1      10.309  -0.930   0.943  1.00  0.00           H  
HETATM   75  H34 UNL     1       9.221  -0.151  -1.591  1.00  0.00           H  
HETATM   76  H35 UNL     1       8.838  -2.666   0.379  1.00  0.00           H  
HETATM   77  H36 UNL     1       8.174  -1.910  -1.689  1.00  0.00           H  
HETATM   78  H37 UNL     1       6.767  -2.158   1.461  1.00  0.00           H  
HETATM   79  H38 UNL     1       8.835  -1.862   2.660  1.00  0.00           H  
HETATM   80  H39 UNL     1       4.397  -2.234   0.541  1.00  0.00           H  
HETATM   81  H40 UNL     1       3.936  -1.945  -1.167  1.00  0.00           H  
HETATM   82  H41 UNL     1       2.049  -2.283   0.373  1.00  0.00           H  
HETATM   83  H42 UNL     1       2.536  -0.865   1.351  1.00  0.00           H  
HETATM   84  H43 UNL     1       2.006  -2.217  -1.812  1.00  0.00           H  
HETATM   85  H44 UNL     1       1.500  -0.844  -2.787  1.00  0.00           H  
HETATM   86  H45 UNL     1       0.327  -1.733  -1.646  1.00  0.00           H  
HETATM   87  H46 UNL     1       1.115   0.538   1.079  1.00  0.00           H  
HETATM   88  H47 UNL     1      -0.359  -0.980   1.753  1.00  0.00           H  
HETATM   89  H48 UNL     1       0.097  -1.918   0.347  1.00  0.00           H  
HETATM   90  H49 UNL     1      -2.359  -1.485   0.888  1.00  0.00           H  
HETATM   91  H50 UNL     1      -1.896  -1.457  -0.814  1.00  0.00           H  
HETATM   92  H51 UNL     1      -2.559   1.912   1.816  1.00  0.00           H  
HETATM   93  H52 UNL     1      -1.136   0.902   1.770  1.00  0.00           H  
HETATM   94  H53 UNL     1      -2.618   0.092   2.215  1.00  0.00           H  
HETATM   95  H54 UNL     1      -5.967  -2.296   1.712  1.00  0.00           H  
HETATM   96  H55 UNL     1      -7.225  -2.673   3.553  1.00  0.00           H  
HETATM   97  H56 UNL     1      -7.649  -0.922   3.448  1.00  0.00           H  
HETATM   98  H57 UNL     1      -8.731  -2.170   2.779  1.00  0.00           H  
HETATM   99  H58 UNL     1      -7.173  -2.809  -0.381  1.00  0.00           H  
HETATM  100  H59 UNL     1      -8.757  -2.619   0.555  1.00  0.00           H  
HETATM  101  H60 UNL     1      -7.545  -3.846   1.009  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   39   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7    8   52
CONECT    7   53   54   55
CONECT    8    9   37   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   37   61
CONECT   12   13   34   62
CONECT   13   14   63   64
CONECT   14   15   15   65
CONECT   15   16   32
CONECT   16   17   66   67
CONECT   17   18   30   68
CONECT   18   19
CONECT   19   20   28   69
CONECT   20   21
CONECT   21   22   24   70
CONECT   22   23   71   72
CONECT   23   73
CONECT   24   25   26   74
CONECT   25   75
CONECT   26   27   28   76
CONECT   27   77
CONECT   28   29   78
CONECT   29   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   34
CONECT   33   84   85   86
CONECT   34   35   87
CONECT   35   36   88   89
CONECT   36   37   90   91
CONECT   37   38
CONECT   38   92   93   94
CONECT   39   40   41   95
CONECT   40   96   97   98
CONECT   41   99  100  101
END

HMDB0033949
     RDKit          3D
beta-Sitosterol 3-O-beta-D-galactopyranoside
101105  0  0  0  0  0  0  0  0999 V2000
   -8.8415    0.7407    1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1184    0.2431    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420   -0.4818    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    0.3177    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    1.5643    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622    1.2495   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    2.5914   -1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    0.2707   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    0.0785   -1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.6603   -2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    1.2705   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    1.3182   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.7266   -1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.7554   -1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.7023   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    0.7842   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -0.2163   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358   -0.3700   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7459   -0.0737    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236    0.9513    0.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    0.7106    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394    1.8456    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3966    3.0863    0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9725   -0.3447   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7096   -1.4950   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9672   -2.2958    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5451   -3.8457    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Sitosterol 3-O-b-D-galactopyranoside	Generator
Β-sitosterol 3-O-β-D-galactopyranoside	Generator

Chemical Formula

C₃₅H₆₀O₆

Average Molecular Weight

576.8473

Monoisotopic Molecular Weight

576.438989652

IUPAC Name

2-{[14-(5-ethyl-6-methylheptan-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 Name

2-{[14-(5-ethyl-6-methylheptan-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 Number

55057-29-9

SMILES

CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C

InChI Identifier

InChI=1S/C35H60O6/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/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3

InChI Key

NPJICTMALKLTFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033949)
Cell membrane (HMDB: HMDB0033949)

Biofluid or Excreta

Urine (HMDB: HMDB0033949)

Tissue substructure

Hepatic tissue (HMDB: HMDB0033949)

Cellular substructure

Extracellular (HMDB: HMDB0033949)
Membrane (HMDB: HMDB0033949)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033949)

Source

Endogenous

Endogenous (HMDB: HMDB0033949)

Plant

Plant (HMDB: HMDB0033949)

Animal

Animal (HMDB: HMDB0033949)

Exogenous

Food

Food (HMDB: HMDB0033949)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033949)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033949)

Cellular process

Cell signaling (HMDB: HMDB0033949)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033949)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033949)

Nutrient

Nutrient (HMDB: HMDB0033949)

Molecular messenger

Signaling molecule (HMDB: HMDB0033949)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033949)

Emulsifier (HMDB: HMDB0033949)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	275 - 277 °C	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	0.0028 g/L	ALOGPS
logP	5.71	ALOGPS
logP	6.07	ChemAxon
logS	-5.3	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	9	ChemAxon
Refractivity	162.18 m³·mol⁻¹	ChemAxon
Polarizability	70.13 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]+	231.786	31661259
DarkChem	[M-H]-	225.621	31661259
DeepCCS	[M-2H]-	266.829	30932474
DeepCCS	[M+Na]+	242.254	30932474
AllCCS	[M+H]+	240.9	32859911
AllCCS	[M+H-H2O]+	239.9	32859911
AllCCS	[M+NH4]+	241.7	32859911
AllCCS	[M+Na]+	242.0	32859911
AllCCS	[M-H]-	215.2	32859911
AllCCS	[M+Na-2H]-	219.3	32859911
AllCCS	[M+HCOO]-	224.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Sitosterol 3-O-beta-D-galactopyranoside	CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C	2970.1	Standard polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside	CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C	4078.5	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside	CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C	4503.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4639.8	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4370.5	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #2	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4631.2	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #2	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4318.9	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #3	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C	4609.5	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #3	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C	4334.8	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #4	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	4617.7	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TMS,isomer #4	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	4322.9	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4549.2	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4420.8	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #2	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C	4513.9	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #2	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C	4452.9	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #3	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	4542.7	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #3	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	4422.5	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #4	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C	4517.1	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #4	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C	4397.3	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #5	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	4517.2	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #5	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	4416.6	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #6	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	4517.9	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TMS,isomer #6	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)C	4386.5	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #1	CCC(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)C	4440.4	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #1	CCC(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)C	4471.4	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #2	CCC(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)C	4421.4	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #2	CCC(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)C	4507.3	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #3	CCC(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)C	4425.3	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #3	CCC(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)C	4473.5	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #4	CCC(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)C	4453.6	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,3TMS,isomer #4	CCC(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)C	4420.2	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,4TMS,isomer #1	CCC(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)C	4404.7	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,4TMS,isomer #1	CCC(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)C	4505.8	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4844.1	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4640.6	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4844.7	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC12C)C(C)C	4586.2	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #3	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C	4824.2	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #3	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC12C)C(C)C	4602.1	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #4	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4832.3	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,1TBDMS,isomer #4	CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)C	4591.1	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #1	CCC(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)C	4981.5	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #1	CCC(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)C	4913.7	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #2	CCC(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)C	4942.9	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #2	CCC(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)C	4929.9	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #3	CCC(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)C	4971.1	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #3	CCC(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)C	4918.0	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #4	CCC(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)C	4943.8	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #4	CCC(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)C	4874.7	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #5	CCC(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)C	4946.3	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #5	CCC(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)C	4903.4	Standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #6	CCC(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)C	4943.1	Semi standard non polar	33892256
beta-Sitosterol 3-O-beta-D-galactopyranoside,2TBDMS,isomer #6	CCC(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)C	4866.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bta-5403190000-de8087d5f1fd9a464d79	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside GC-MS (1 TMS) - 70eV, Positive	splash10-0089-4414019000-82eea9660d10abd5a366	2017-10-06	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 - beta-Sitosterol 3-O-beta-D-galactopyranoside 10V, Positive-QTOF	splash10-016s-1106790000-b815ceb51596002fe405	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 20V, Positive-QTOF	splash10-014j-3419610000-a742758168477d5631a9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 40V, Positive-QTOF	splash10-00kb-6539200000-23538322e2e77f3523c6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 10V, Positive-QTOF	splash10-016s-1106790000-b815ceb51596002fe405	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 20V, Positive-QTOF	splash10-014j-3419610000-a742758168477d5631a9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 40V, Positive-QTOF	splash10-00kb-6539200000-23538322e2e77f3523c6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 10V, Positive-QTOF	splash10-016s-1106790000-b815ceb51596002fe405	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 20V, Positive-QTOF	splash10-014j-3419610000-a742758168477d5631a9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 40V, Positive-QTOF	splash10-00kb-6539200000-23538322e2e77f3523c6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 10V, Negative-QTOF	splash10-01t9-1202590000-092d9c8602b871692b17	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 20V, Negative-QTOF	splash10-03di-1203920000-9624c0a87c1c0035b51b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 40V, Negative-QTOF	splash10-03dj-7009800000-91b46d4cf6c5cd2b8ef2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 10V, Negative-QTOF	splash10-01t9-1202590000-092d9c8602b871692b17	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 20V, Negative-QTOF	splash10-03di-1203920000-9624c0a87c1c0035b51b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 40V, Negative-QTOF	splash10-03dj-7009800000-91b46d4cf6c5cd2b8ef2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 10V, Negative-QTOF	splash10-01t9-1202590000-092d9c8602b871692b17	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 20V, Negative-QTOF	splash10-03di-1203920000-9624c0a87c1c0035b51b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 40V, Negative-QTOF	splash10-03dj-7009800000-91b46d4cf6c5cd2b8ef2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 10V, Negative-QTOF	splash10-004i-0000090000-c184a57aa73bb5653a97	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 20V, Negative-QTOF	splash10-004i-3000390000-cf0caec4bea3a05d189e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 40V, Negative-QTOF	splash10-0a4i-9102310000-bceae8843b97fbd23748	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 10V, Positive-QTOF	splash10-004i-2100090000-de17c61dace117dfd2a6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 20V, Positive-QTOF	splash10-00pl-9217240000-667774d2c82764d92864	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol 3-O-beta-D-galactopyranoside 40V, Positive-QTOF	splash10-0a6r-9100410000-0e52afc2f55f41b431aa	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

FDB018570

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

14135678

PDB ID

Not Available

ChEBI ID

Not Available

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 beta-Sitosterol 3-O-beta-D-galactopyranoside (HMDB0033949)

MOL for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

3D MOL for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

3D SDF for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

3D-SDF for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

PDB for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

3D PDB for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

SMILES for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

INCHI for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

Structure for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

3D Structure for HMDB0033949 (beta-Sitosterol 3-O-beta-D-galactopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra