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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:00:16 UTC

Update Date

2021-09-24 06:00:16 UTC

HMDB ID

HMDB0303960

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(22alpha)-hydroxy-sitosterol

Description

(22alpha)-hydroxy-sitosterol belongs to stigmastanes and derivatives class of compounds. Those 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 (22alpha)-hydroxy-sitosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (22alpha)-hydroxy-sitosterol can be found in a number of food items such as cottonseed, oil-seed camellia, cloves, and dill, which makes (22alpha)-hydroxy-sitosterol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533004161514182D          

 31 34  0  0  0  0            999 V2000
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M  END

HMDB0303960
     RDKit          3D
(22alpha)-hydroxy-sitosterol
 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161514182D          

 31 34  0  0  0  0            999 V2000
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 27 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303960

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3

> <INCHI_KEY>
YCZQDKIUGZGCAN-UHFFFAOYSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.717

> <EXACT_MASS>
430.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.382144987631534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
6.535711995000002

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.884230772017858

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5890273248134948

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.35859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303960
     RDKit          3D
(22alpha)-hydroxy-sitosterol
 81 84  0  0  0  0  0  0  0  0999 V2000
   -5.2939    2.6768    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669    1.6254    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843    0.2183    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -0.2873   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    0.3285    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.1045    1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -0.3355   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -0.0262   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.2553    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.0835    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.3529    1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.7372    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.8456    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.5996    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.8447    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -0.8312    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6412   -0.9863   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    0.2133   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3869    0.0909    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    1.5345   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    1.2683   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    0.5031    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    1.2236    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    0.4671    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.8758   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    0.4707   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -0.3975   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -1.7785   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777   -0.7017   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1858   -0.4261    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888   -2.1387   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969    3.1653   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570    2.3155    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312    3.5478    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895    1.7782    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886    1.8714   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    0.0218    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -0.3998   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -1.3789    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    1.4007    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -0.7487    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.4189   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -0.8971   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.7964   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.3658   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    1.3273   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -0.9417    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    0.8685    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    1.3879    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.2754    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.6864    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -1.4958   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -1.1598    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -2.5797    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -2.7931    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -1.2119   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171   -1.9012   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    0.2041   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.8630    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.9561    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    2.2375   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977    0.6932   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    2.2304   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    1.0672    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    2.3273    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176    0.7987    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    1.2057    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    1.9735   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    0.4188   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    0.0058   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    1.4325   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -2.3623   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -2.3152   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.7485   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788   -0.4077   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0337   -0.3157    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8442   -1.3287    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7062    0.4078   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -2.3359    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -2.4047   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256   -2.7428   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      15.479  -0.353   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.939  -0.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.169  -1.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.629  -1.687   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.859  -3.020   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.629  -4.354   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.319  -3.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.549  -4.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.549  -1.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.018  -1.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.697  -0.019   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   0.751   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.351   2.257   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.207   3.288   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.527   4.794   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.992   5.270   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.312   6.776   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.776   7.252   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.097   8.758   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.921   6.222   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.601   4.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.136   4.239   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.281   3.209   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.816   2.733   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.960   1.702   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.640   0.196   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.176  -0.280   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.206  -1.424   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.939  -3.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.479  -3.020   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.169  -4.354   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   27                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   13   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    9   12   28                                             
CONECT   28   27                                                            
CONECT   29    3   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303960
HETATM    1  C1  UNL     1      -5.294   2.677   0.645  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.167   1.625   0.038  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.784   0.218   0.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.498  -0.287  -0.260  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.247   0.329   0.288  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.252   0.105   1.656  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.049  -0.335  -0.388  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.242  -0.026  -1.855  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.781   0.255   0.148  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.661   0.084   1.651  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.864   0.353   1.753  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.281  -0.737   0.826  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.698  -0.846   0.484  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.570  -1.600   1.468  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.836  -1.845   0.736  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.369  -0.831   0.069  1.00  0.00           C  
HETATM   17  C16 UNL     1       6.641  -0.986  -0.699  1.00  0.00           C  
HETATM   18  C17 UNL     1       7.526   0.213  -0.689  1.00  0.00           C  
HETATM   19  O2  UNL     1       8.387   0.091   0.403  1.00  0.00           O  
HETATM   20  C18 UNL     1       6.791   1.535  -0.685  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.351   1.268  -1.057  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.718   0.503   0.078  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.210   1.224   1.353  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.244   0.467   0.063  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.571   0.876  -1.203  1.00  0.00           C  
HETATM   26  C24 UNL     1       1.175   0.471  -1.397  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.479  -0.398  -0.423  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.131  -1.778  -1.002  1.00  0.00           C  
HETATM   29  C27 UNL     1      -6.878  -0.702  -0.336  1.00  0.00           C  
HETATM   30  C28 UNL     1      -8.186  -0.426   0.372  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.489  -2.139  -0.202  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.597   3.165  -0.070  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.757   2.315   1.531  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.931   3.548   1.011  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.190   1.778   0.522  1.00  0.00           H  
HETATM   36  H5  UNL     1      -6.389   1.871  -1.038  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.824   0.022   1.352  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.462  -0.400  -1.375  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.440  -1.379   0.088  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.116   1.401   0.097  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.694  -0.749   1.877  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.153  -1.419  -0.180  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.642  -0.897  -2.419  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.004   0.796  -2.030  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.342   0.366  -2.364  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.744   1.327  -0.077  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.784  -0.942   1.995  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.136   0.869   2.234  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.935   1.388   1.318  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.217   0.275   2.776  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.850  -1.686   1.269  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.762  -1.496  -0.449  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.660  -1.160   2.449  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.025  -2.580   1.628  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.331  -2.793   0.724  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.315  -1.212  -1.757  1.00  0.00           H  
HETATM   57  H26 UNL     1       7.117  -1.901  -0.337  1.00  0.00           H  
HETATM   58  H27 UNL     1       8.139   0.204  -1.643  1.00  0.00           H  
HETATM   59  H28 UNL     1       8.578  -0.863   0.576  1.00  0.00           H  
HETATM   60  H29 UNL     1       6.938   1.956   0.321  1.00  0.00           H  
HETATM   61  H30 UNL     1       7.254   2.238  -1.450  1.00  0.00           H  
HETATM   62  H31 UNL     1       5.398   0.693  -2.000  1.00  0.00           H  
HETATM   63  H32 UNL     1       4.839   2.230  -1.137  1.00  0.00           H  
HETATM   64  H33 UNL     1       4.398   1.067   2.130  1.00  0.00           H  
HETATM   65  H34 UNL     1       5.201   2.327   1.221  1.00  0.00           H  
HETATM   66  H35 UNL     1       6.118   0.799   1.761  1.00  0.00           H  
HETATM   67  H36 UNL     1       2.886   1.206   0.848  1.00  0.00           H  
HETATM   68  H37 UNL     1       2.751   1.974  -1.327  1.00  0.00           H  
HETATM   69  H38 UNL     1       3.171   0.419  -2.043  1.00  0.00           H  
HETATM   70  H39 UNL     1       1.003   0.006  -2.418  1.00  0.00           H  
HETATM   71  H40 UNL     1       0.577   1.433  -1.469  1.00  0.00           H  
HETATM   72  H41 UNL     1      -0.354  -2.362  -0.179  1.00  0.00           H  
HETATM   73  H42 UNL     1       1.078  -2.315  -1.201  1.00  0.00           H  
HETATM   74  H43 UNL     1      -0.416  -1.748  -1.931  1.00  0.00           H  
HETATM   75  H44 UNL     1      -6.979  -0.408  -1.399  1.00  0.00           H  
HETATM   76  H45 UNL     1      -8.034  -0.316   1.457  1.00  0.00           H  
HETATM   77  H46 UNL     1      -8.844  -1.329   0.233  1.00  0.00           H  
HETATM   78  H47 UNL     1      -8.706   0.408  -0.108  1.00  0.00           H  
HETATM   79  H48 UNL     1      -6.089  -2.336   0.807  1.00  0.00           H  
HETATM   80  H49 UNL     1      -5.805  -2.405  -1.024  1.00  0.00           H  
HETATM   81  H50 UNL     1      -7.426  -2.743  -0.342  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   29   37
CONECT    4    5   38   39
CONECT    5    6    7   40
CONECT    6   41
CONECT    7    8    9   42
CONECT    8   43   44   45
CONECT    9   10   27   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   27   51
CONECT   13   14   24   52
CONECT   14   15   53   54
CONECT   15   16   16   55
CONECT   16   17   22
CONECT   17   18   56   57
CONECT   18   19   20   58
CONECT   19   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24
CONECT   23   64   65   66
CONECT   24   25   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   27   28
CONECT   28   72   73   74
CONECT   29   30   31   75
CONECT   30   76   77   78
CONECT   31   79   80   81
END

HMDB0303960
     RDKit          3D
(22alpha)-hydroxy-sitosterol
 81 84  0  0  0  0  0  0  0  0999 V2000
   -5.2939    2.6768    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669    1.6254    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7843    0.2183    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -0.2873   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    0.3285    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    0.1045    1.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -0.3355   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -0.0262   -1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.2553    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.0835    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.3529    1.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.7372    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -0.8456    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.5996    1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362   -1.8447    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -0.8312    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6412   -0.9863   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    0.2133   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3869    0.0909    0.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7912    1.5345   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    1.2683   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    0.5031    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2095    1.2236    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    0.4671    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    0.8758   -1.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    0.4707   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -0.3975   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -1.7785   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777   -0.7017   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1858   -0.4261    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4888   -2.1387   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969    3.1653   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570    2.3155    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9312    3.5478    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1895    1.7782    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886    1.8714   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    0.0218    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -0.3998   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -1.3789    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    1.4007    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -0.7487    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.4189   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6416   -0.8971   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    0.7964   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421    0.3658   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    1.3273   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -0.9417    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    0.8685    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    1.3879    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.2754    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.6864    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -1.4958   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -1.1598    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -2.5797    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -2.7931    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -1.2119   -1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171   -1.9012   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    0.2041   -1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.8630    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    1.9561    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    2.2375   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3977    0.6932   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    2.2304   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    1.0672    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    2.3273    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176    0.7987    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    1.2057    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    1.9735   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    0.4188   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    0.0058   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    1.4325   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -2.3623   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -2.3152   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162   -1.7485   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788   -0.4077   -1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0337   -0.3157    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8442   -1.3287    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7062    0.4078   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893   -2.3359    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054   -2.4047   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256   -2.7428   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  3 29  1  0
 29 30  1  0
 29 31  1  0
 27  9  1  0
 27 12  1  0
 24 13  1  0
 22 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 23 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(22a)-Hydroxy-sitosterol	Generator
(22Α)-hydroxy-sitosterol	Generator
Itesmol	MeSH

Chemical Formula

C₂₉H₅₀O₂

Average Molecular Weight

430.717

Monoisotopic Molecular Weight

430.38108085

IUPAC Name

14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

Traditional Name

14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3

InChI Key

YCZQDKIUGZGCAN-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

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a triterpenoid (CPD-7190 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.05	ALOGPS
logP	6.54	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.36 m³·mol⁻¹	ChemAxon
Polarizability	54.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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
AllCCS	[M+H]+	211.941	32859911
AllCCS	[M+H-H2O]+	210.08	32859911
AllCCS	[M+Na]+	214.135	32859911
AllCCS	[M+NH4]+	213.648	32859911
AllCCS	[M-H]-	205.928	32859911
AllCCS	[M+Na-2H]-	208.297	32859911
AllCCS	[M+HCOO]-	211.055	32859911
DeepCCS	[M-2H]-	240.519	30932474
DeepCCS	[M+Na]+	215.747	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	22.7698 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.47 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3580.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	559.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	282.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	211.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	608.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1075.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	980.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1751.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	685.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2037.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	588.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	569.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	197.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	560.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 10V, Positive-QTOF	splash10-03e9-0004900000-6895fd5b9c4489f31a2d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 20V, Positive-QTOF	splash10-03ea-2019400000-5ec0ceb56e28d2112b2e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 40V, Positive-QTOF	splash10-07ji-9167300000-c4df1c97d3d1aaca396a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 10V, Negative-QTOF	splash10-004i-0000900000-03f67a1ebf486228f088	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 20V, Negative-QTOF	splash10-01t9-1001900000-6c587222e99fe43ec1ff	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 40V, Negative-QTOF	splash10-0w31-9168400000-4efcbcaae533f507db26	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 10V, Positive-QTOF	splash10-001i-2606900000-a92809c00638d65b90ae	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 20V, Positive-QTOF	splash10-004i-7119000000-569557722d52e69de0ee	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 40V, Positive-QTOF	splash10-052o-6920000000-839d2bd751b090e04716	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 10V, Negative-QTOF	splash10-004i-0000900000-d3ddef81c134412455e1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 20V, Negative-QTOF	splash10-004i-0001900000-b30276b4bd2fb6ea3877	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22alpha)-hydroxy-sitosterol 40V, Negative-QTOF	splash10-004j-1129800000-6fea3c969d2be3d63728	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030100

KNApSAcK ID

Not Available

Chemspider ID

166039

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

191199

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

Not Available

Showing metabocard for (22alpha)-hydroxy-sitosterol (HMDB0303960)

MOL for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

3D MOL for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

3D SDF for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

3D-SDF for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

PDB for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

3D PDB for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

SMILES for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

INCHI for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

Structure for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

3D Structure for HMDB0303960 ((22alpha)-hydroxy-sitosterol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra