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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:25:39 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034553

Secondary Accession Numbers

HMDB34553

Metabolite Identification

Common Name

(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol

Description

(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 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 (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061307542D          

 39 43  0  0  0  0            999 V2000
   12.7962   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157   -3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1597   -1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630   -5.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056   -4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9875   -3.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3757    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9212    0.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5670    1.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580   -0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3038    0.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3699   -3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6332   -3.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   -7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743   -7.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7773   -1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
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 39 23  1  0  0  0  0
 39 34  1  0  0  0  0
M  END

HMDB0034553
     RDKit          3D
(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol
 93 97  0  0  0  0  0  0  0  0999 V2000
    5.2994   -3.1157    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307542D          

 39 43  0  0  0  0            999 V2000
   12.7962   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034553

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3

> <INCHI_KEY>
BJZQJLWLEFGCBH-UHFFFAOYSA-N

> <FORMULA>
C36H54O3

> <MOLECULAR_WEIGHT>
534.8122

> <EXACT_MASS>
534.407295594

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.12796253329248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-6-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-2-methylheptyl benzoate

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
8.981051754

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972423776486518

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
161.43980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-6-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-2-methylheptyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034553
     RDKit          3D
(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol
 93 97  0  0  0  0  0  0  0  0999 V2000
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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      23.886  -6.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.829  -6.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.831  -2.880   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.878 -10.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.064  -7.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.377  -6.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.835   2.411   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.853   1.255   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.325   2.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.362  -0.204   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.834   0.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.357  -7.259   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.849  -5.799   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.170 -14.074   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.512 -13.318   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.248 -10.278   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.330 -11.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.194 -11.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.219  -9.454   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.536 -10.966   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.561  -8.698   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.503 -14.046   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.359  -3.731   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.848  -7.563   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.850  -4.036   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.358  -5.495   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.852  -0.508   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.845 -13.290   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.178 -13.262   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.528 -11.778   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.356  -9.022   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.870 -11.022   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.203 -10.994   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.361  -1.968   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.861 -11.750   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.886  -9.482   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.836 -14.017   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      26.379  -3.123   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      23.851  -2.272   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6    1   26                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   27                                                       
CONECT   11    9   27                                                       
CONECT   12   13   24                                                       
CONECT   13   12   26                                                       
CONECT   14   15   28                                                       
CONECT   15   14   30                                                       
CONECT   16   17   31                                                       
CONECT   17   16   32                                                       
CONECT   18   20   29                                                       
CONECT   19   21   33                                                       
CONECT   20   18   35                                                       
CONECT   21   19   36                                                       
CONECT   22   28   29                                                       
CONECT   23   25   39                                                       
CONECT   24    2   12   31                                                  
CONECT   25    3   23   26                                                  
CONECT   26    6   13   25                                                  
CONECT   27   10   11   34                                                  
CONECT   28   14   22   35                                                  
CONECT   29   18   22   37                                                  
CONECT   30   15   32   33                                                  
CONECT   31   16   24   36                                                  
CONECT   32   17   30   36                                                  
CONECT   33   19   30   35                                                  
CONECT   34   27   38   39                                                  
CONECT   35    4   20   28   33                                             
CONECT   36    5   21   31   32                                             
CONECT   37   29                                                            
CONECT   38   34                                                            
CONECT   39   23   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0034553
HETATM    1  C1  UNL     1       5.299  -3.116   1.419  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.825  -2.712   1.366  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.559  -1.269   1.553  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.203  -0.751   1.576  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.134  -0.706   0.641  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.414  -1.785  -0.007  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.241  -2.639  -0.905  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.832  -1.418  -0.736  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.430  -2.677  -1.327  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.920  -2.606  -1.019  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.087  -1.105  -0.967  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.415  -0.615  -0.559  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.256  -0.625  -1.832  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.409   0.252  -1.813  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.539   1.250  -0.997  1.00  0.00           C  
HETATM   16  C16 UNL     1      -7.759   2.099  -1.048  1.00  0.00           C  
HETATM   17  C17 UNL     1      -8.437   1.921   0.319  1.00  0.00           C  
HETATM   18  O1  UNL     1      -8.749   0.556   0.418  1.00  0.00           O  
HETATM   19  C18 UNL     1      -7.474   2.232   1.427  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.194   1.454   1.364  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.512   1.583  -0.003  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.119   3.062  -0.116  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.277   0.779  -0.003  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.081   1.397  -0.672  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.849   0.764  -0.030  1.00  0.00           C  
HETATM   26  C25 UNL     1      -1.933  -0.756  -0.012  1.00  0.00           C  
HETATM   27  C26 UNL     1      -2.299  -1.310   1.317  1.00  0.00           C  
HETATM   28  C27 UNL     1       4.517  -0.332   0.805  1.00  0.00           C  
HETATM   29  C28 UNL     1       4.577  -0.481  -0.647  1.00  0.00           C  
HETATM   30  C29 UNL     1       5.758   0.014   1.522  1.00  0.00           C  
HETATM   31  O2  UNL     1       6.693   0.823   0.902  1.00  0.00           O  
HETATM   32  C30 UNL     1       7.509   0.438  -0.119  1.00  0.00           C  
HETATM   33  O3  UNL     1       7.469  -0.738  -0.555  1.00  0.00           O  
HETATM   34  C31 UNL     1       8.450   1.418  -0.715  1.00  0.00           C  
HETATM   35  C32 UNL     1       8.514   2.696  -0.260  1.00  0.00           C  
HETATM   36  C33 UNL     1       9.425   3.565  -0.870  1.00  0.00           C  
HETATM   37  C34 UNL     1      10.243   3.159  -1.902  1.00  0.00           C  
HETATM   38  C35 UNL     1      10.165   1.857  -2.351  1.00  0.00           C  
HETATM   39  C36 UNL     1       9.250   0.986  -1.738  1.00  0.00           C  
HETATM   40  H1  UNL     1       5.903  -2.656   0.630  1.00  0.00           H  
HETATM   41  H2  UNL     1       5.364  -4.233   1.165  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.727  -3.075   2.425  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.397  -3.226   2.295  1.00  0.00           H  
HETATM   44  H5  UNL     1       3.460  -3.195   0.464  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.936  -1.094   2.644  1.00  0.00           H  
HETATM   46  H7  UNL     1       1.742  -1.169   2.563  1.00  0.00           H  
HETATM   47  H8  UNL     1       2.335   0.360   1.959  1.00  0.00           H  
HETATM   48  H9  UNL     1       0.296  -0.086   1.183  1.00  0.00           H  
HETATM   49  H10 UNL     1       1.324   0.104  -0.198  1.00  0.00           H  
HETATM   50  H11 UNL     1       0.083  -2.498   0.834  1.00  0.00           H  
HETATM   51  H12 UNL     1       1.406  -3.676  -0.533  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.672  -2.773  -1.879  1.00  0.00           H  
HETATM   53  H14 UNL     1       2.206  -2.187  -1.211  1.00  0.00           H  
HETATM   54  H15 UNL     1      -0.575  -0.765  -1.621  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.054  -3.602  -0.844  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.261  -2.759  -2.423  1.00  0.00           H  
HETATM   57  H18 UNL     1      -3.198  -3.119  -0.102  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.508  -3.038  -1.854  1.00  0.00           H  
HETATM   59  H20 UNL     1      -2.843  -0.742  -2.007  1.00  0.00           H  
HETATM   60  H21 UNL     1      -4.965  -1.230   0.167  1.00  0.00           H  
HETATM   61  H22 UNL     1      -5.543  -1.698  -1.992  1.00  0.00           H  
HETATM   62  H23 UNL     1      -4.594  -0.373  -2.712  1.00  0.00           H  
HETATM   63  H24 UNL     1      -7.207   0.029  -2.548  1.00  0.00           H  
HETATM   64  H25 UNL     1      -8.447   1.735  -1.811  1.00  0.00           H  
HETATM   65  H26 UNL     1      -7.532   3.172  -1.219  1.00  0.00           H  
HETATM   66  H27 UNL     1      -9.315   2.556   0.427  1.00  0.00           H  
HETATM   67  H28 UNL     1      -9.691   0.361   0.290  1.00  0.00           H  
HETATM   68  H29 UNL     1      -7.288   3.315   1.568  1.00  0.00           H  
HETATM   69  H30 UNL     1      -7.983   1.904   2.380  1.00  0.00           H  
HETATM   70  H31 UNL     1      -5.500   1.896   2.109  1.00  0.00           H  
HETATM   71  H32 UNL     1      -6.331   0.394   1.634  1.00  0.00           H  
HETATM   72  H33 UNL     1      -4.750   3.246  -1.123  1.00  0.00           H  
HETATM   73  H34 UNL     1      -6.012   3.706   0.028  1.00  0.00           H  
HETATM   74  H35 UNL     1      -4.415   3.309   0.681  1.00  0.00           H  
HETATM   75  H36 UNL     1      -3.970   0.647   1.079  1.00  0.00           H  
HETATM   76  H37 UNL     1      -2.979   2.484  -0.491  1.00  0.00           H  
HETATM   77  H38 UNL     1      -3.083   1.267  -1.770  1.00  0.00           H  
HETATM   78  H39 UNL     1      -0.918   1.095  -0.548  1.00  0.00           H  
HETATM   79  H40 UNL     1      -1.864   1.182   1.014  1.00  0.00           H  
HETATM   80  H41 UNL     1      -1.717  -2.177   1.654  1.00  0.00           H  
HETATM   81  H42 UNL     1      -2.209  -0.561   2.158  1.00  0.00           H  
HETATM   82  H43 UNL     1      -3.379  -1.642   1.374  1.00  0.00           H  
HETATM   83  H44 UNL     1       3.938   0.734   0.885  1.00  0.00           H  
HETATM   84  H45 UNL     1       3.553  -0.245  -1.135  1.00  0.00           H  
HETATM   85  H46 UNL     1       5.174   0.390  -1.053  1.00  0.00           H  
HETATM   86  H47 UNL     1       4.978  -1.385  -1.086  1.00  0.00           H  
HETATM   87  H48 UNL     1       5.489   0.620   2.490  1.00  0.00           H  
HETATM   88  H49 UNL     1       6.272  -0.867   2.030  1.00  0.00           H  
HETATM   89  H50 UNL     1       7.873   3.019   0.549  1.00  0.00           H  
HETATM   90  H51 UNL     1       9.451   4.574  -0.486  1.00  0.00           H  
HETATM   91  H52 UNL     1      10.935   3.857  -2.349  1.00  0.00           H  
HETATM   92  H53 UNL     1      10.782   1.488  -3.153  1.00  0.00           H  
HETATM   93  H54 UNL     1       9.165  -0.035  -2.065  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   28   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7    8   50
CONECT    7   51   52   53
CONECT    8    9   26   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   26   59
CONECT   12   13   23   60
CONECT   13   14   61   62
CONECT   14   15   15   63
CONECT   15   16   21
CONECT   16   17   64   65
CONECT   17   18   19   66
CONECT   18   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   23
CONECT   22   72   73   74
CONECT   23   24   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27
CONECT   27   80   81   82
CONECT   28   29   30   83
CONECT   29   84   85   86
CONECT   30   31   87   88
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   35   39
CONECT   35   36   89
CONECT   36   37   37   90
CONECT   37   38   91
CONECT   38   39   39   92
CONECT   39   93
END

HMDB0034553
     RDKit          3D
(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol
 93 97  0  0  0  0  0  0  0  0999 V2000
    5.2994   -3.1157    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -2.7120    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -1.2686    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -0.7510    1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -0.7058    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4138   -1.7851   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -2.6389   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -1.4180   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -2.6767   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -2.6060   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865   -1.1053   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -0.6153   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -0.6247   -1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    0.2518   -1.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5391    1.2504   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7590    2.0991   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4366    1.9212    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7486    0.5557    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4740    2.2315    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    1.4540    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5123    1.5833   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1189    3.0616   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    0.7792   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    1.3968   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    0.7637   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -0.7556   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -1.3102    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -0.3324    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -0.4808   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    0.0142    1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    0.8226    0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5093    0.4379   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685   -0.7382   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503    1.4178   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    2.6963   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4246    3.5647   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2431    3.1590   -1.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652    1.8568   -2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    0.9856   -1.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -2.6560    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -4.2334    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -3.0753    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -3.2262    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604   -3.1952    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -1.0936    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   -1.1692    2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.3596    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964   -0.0858    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    0.1042   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -2.4983    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -3.6756   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -2.7726   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057   -2.1874   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -0.7652   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -3.6017   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -2.7591   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -3.1188   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5943   -0.3732   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2067    0.0288   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4469    1.7348   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5324    3.1717   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3153    2.5555    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6910    0.3611    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2883    3.3151    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834    1.9036    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    1.8965    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313    0.3936    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501    3.2463   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120    3.7059    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    3.3085    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700    0.6466    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    2.4839   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    1.2674   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    1.0954   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    1.1824    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -2.1770    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -0.5613    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -1.6424    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    0.7345    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -0.2446   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    0.3905   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -1.3852   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    0.6201    2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717   -0.8669    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    3.0191    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4513    4.5737   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    3.8575   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7818    1.4881   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -0.0353   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Ethyl-6-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-2-methylheptyl benzoic acid	Generator

Chemical Formula

C₃₆H₅₄O₃

Average Molecular Weight

534.8122

Monoisotopic Molecular Weight

534.407295594

IUPAC Name

3-ethyl-6-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-2-methylheptyl benzoate

Traditional Name

3-ethyl-6-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-2-methylheptyl benzoate

CAS Registry Number

234429-47-1

SMILES

CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3

InChI Key

BJZQJLWLEFGCBH-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.

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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034553)
Cell membrane (HMDB: HMDB0034553)

Biofluid or Excreta

Urine (HMDB: HMDB0034553)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034553)

Cellular substructure

Extracellular (HMDB: HMDB0034553)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034553)

Source

Endogenous

Endogenous (HMDB: HMDB0034553)

Plant

Plant (HMDB: HMDB0034553)

Animal

Animal (HMDB: HMDB0034553)

Exogenous

Food

Food (HMDB: HMDB0034553)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034553)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034553)

Cellular process

Cell signaling (HMDB: HMDB0034553)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034553)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034553)

Nutrient

Nutrient (HMDB: HMDB0034553)

Molecular messenger

Signaling molecule (HMDB: HMDB0034553)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034553)

Emulsifier (HMDB: HMDB0034553)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	140 - 141 °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	1.4e-05 g/L	ALOGPS
logP	7.5	ALOGPS
logP	8.98	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.44 m³·mol⁻¹	ChemAxon
Polarizability	66.13 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]+	226.034	31661259
DarkChem	[M-H]-	221.307	31661259
DeepCCS	[M-2H]-	261.488	30932474
DeepCCS	[M+Na]+	237.046	30932474
AllCCS	[M+H]+	237.1	32859911
AllCCS	[M+H-H2O]+	235.8	32859911
AllCCS	[M+NH4]+	238.3	32859911
AllCCS	[M+Na]+	238.7	32859911
AllCCS	[M-H]-	216.4	32859911
AllCCS	[M+Na-2H]-	219.9	32859911
AllCCS	[M+HCOO]-	223.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol	CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1	3593.9	Standard polar	33892256
(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol	CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1	3925.6	Standard non polar	33892256
(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol	CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1	4290.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1	4242.5	Semi standard non polar	33892256
(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1	4463.7	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,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1615590000-2832ae6887d37b73be0b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-054o-1511690000-d75ce0f6b5dc7b449279	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol GC-MS ("(3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 10V, Positive-QTOF	splash10-07vs-0215390000-3853feac4a948f5f5ab0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 20V, Positive-QTOF	splash10-07bb-2649420000-896506a45aaaf7e5bbf2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 40V, Positive-QTOF	splash10-0a4i-5936110000-42b001abf6f245e519ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 10V, Negative-QTOF	splash10-001i-0200190000-1af2b14aaf56bb87b663	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 20V, Negative-QTOF	splash10-0fn9-4900250000-b941c80003ee43bdfb28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 40V, Negative-QTOF	splash10-00b9-9804100000-feca3fb3e35ec1f0f6a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 10V, Negative-QTOF	splash10-01q9-1101890000-be552aeb06ace639f3cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 20V, Negative-QTOF	splash10-00b9-9605010000-c0b01d7a831017e23a43	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 40V, Negative-QTOF	splash10-004i-9003010000-b4ec3176e92d35d49d73	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 10V, Positive-QTOF	splash10-000i-0139020000-753faf29ddc44f1470c3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 20V, Positive-QTOF	splash10-0a4i-3964010000-532a1654a5e7667a21ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol 40V, Positive-QTOF	splash10-0pdr-6912000000-b26d3d0b2fff51dfcb3e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB013060

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

85192466

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 (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol (HMDB0034553)

MOL for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

3D MOL for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

3D SDF for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

3D-SDF for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

PDB for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

3D PDB for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

SMILES for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

INCHI for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

Structure for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

3D Structure for HMDB0034553 ((3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra