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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:55:50 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039463

Secondary Accession Numbers

HMDB39463

Metabolite Identification

Common Name

(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol

Description

alpha-Tocopherol acetate, also known as a-tocopherol acetic acid or D-vitamin e acetate, belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton. alpha-Tocopherol acetate 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 02241218112D          

 30 33  0  0  0  0            999 V2000
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M  END

HMDB0039463
     RDKit          3D
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241218112D          

 30 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039463

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3

> <INCHI_KEY>
FHSVMYDBGPVTTJ-UHFFFAOYSA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.6682

> <EXACT_MASS>
420.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.2792207441722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylheptane-3,4-diol

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
5.134800108

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.23121629238912

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.762946941106527

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356956249141366

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
122.72049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylheptane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039463
     RDKit          3D
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.5747    0.4657   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    0.9039    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    2.1119    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    1.1875    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -0.0619    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -0.4579   -1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.4796    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.5493   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.5787   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -1.8264    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -0.1725    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    1.1288   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.7362   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -0.5810   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -0.5951   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -0.0408   -2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.8987   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    0.2370   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818    0.7324   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317   -0.1389    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9625   -0.7142   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642   -1.2737    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722   -0.8599    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    0.2901    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125    1.6015    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    0.2311    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.2216    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -1.3811    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.1685   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -2.5361   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -0.6230   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959    1.0089   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    0.7060   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    0.0713    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.9023   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    2.5165    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    1.8906    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    1.9779   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    1.4862    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.7588    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -1.4143   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.7817    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    1.1226   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -0.7649   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -2.7334    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.6215    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -1.9692    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.0037    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    1.7386    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    1.8216   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    1.5303   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    0.7076   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -1.2246   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.6793   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -0.9013   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.4037   -3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    1.8615   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124    1.0471   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.8574   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.7622   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882    0.8431   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2346    0.4448    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2847   -0.1330   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -2.0914    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496   -1.7332    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -0.5820    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -1.7433    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    1.5721    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    2.4418    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.7315    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    1.2753   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -0.6240    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.5916    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.5947    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -2.2594    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -2.6202   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -3.2950    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -2.9619   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 11  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 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
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
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 12 49  1  0
 12 50  1  0
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 14 53  1  0
 15 54  1  0
 16 55  1  0
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 18 59  1  0
 19 60  1  0
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 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
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 25 68  1  0
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 25 70  1  0
 26 71  1  0
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 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  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      -6.728  -2.157   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.728  -3.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.395  -4.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.064  -3.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.064  -2.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.395  -1.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.731  -4.469   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.400  -3.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.400  -2.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.731  -1.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072  -1.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   0.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400   0.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.731   0.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.385  -1.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.281  -0.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.385   0.615   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.064  -4.469   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.064  -0.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.072   1.687   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.385   2.157   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.049   2.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.721   2.927   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.056   2.157   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.721   4.469   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.392   2.927   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.056   0.615   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.728   2.157   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.064   2.927   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.728   0.615   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   20                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   21                                                  
CONECT   18    2                                                            
CONECT   19    5                                                            
CONECT   20   12                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23   26   27                                                  
CONECT   25   23                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0039463
HETATM    1  C1  UNL     1       7.575   0.466  -1.106  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.275   0.904   0.279  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.064   2.112   0.723  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.826   1.187   0.539  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.956  -0.062   0.295  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.105  -0.458  -1.026  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.523   0.480   0.432  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.578   1.549  -0.495  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.517  -0.579  -0.044  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.733  -1.826   0.854  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.097  -0.172   0.213  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.674   1.129  -0.404  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.146   0.736  -1.592  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.743  -0.581  -1.276  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.224  -0.595  -1.054  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.855  -0.041  -2.315  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.021   0.899  -1.979  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.803   0.237  -0.908  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.182   0.732  -0.689  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.832  -0.139   0.373  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.962  -0.714  -0.255  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.964  -1.274   0.810  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.572  -0.860   1.225  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.058   0.290   0.405  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.312   1.602   1.145  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.571   0.231   0.141  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.812  -0.222   1.351  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.901  -1.381   1.083  1.00  0.00           C  
HETATM   29  C26 UNL     1       0.047  -1.169  -0.095  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.431  -2.536  -0.537  1.00  0.00           C  
HETATM   31  H1  UNL     1       7.486  -0.623  -1.173  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.996   1.009  -1.881  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.651   0.706  -1.323  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.568   0.071   0.971  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.927   2.902  -0.063  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.558   2.516   1.627  1.00  0.00           H  
HETATM   37  H7  UNL     1       9.135   1.891   0.894  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.407   1.978  -0.109  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.656   1.486   1.588  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.259  -0.759   1.051  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.045  -1.414  -1.173  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.391   0.782   1.457  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.728   1.123  -1.381  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.789  -0.765  -1.086  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.898  -2.733   0.293  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.595  -1.622   1.575  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.899  -1.969   1.561  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.052   0.004   1.335  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.052   1.739   0.335  1.00  0.00           H  
HETATM   50  H20 UNL     1       1.442   1.822  -0.704  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.896   1.530  -1.861  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.552   0.708  -2.473  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.584  -1.225  -2.196  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.504  -1.679  -0.904  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.332  -0.901  -2.849  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.146   0.404  -3.011  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.553   1.861  -1.692  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.612   1.047  -2.900  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.877  -0.857  -1.176  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.118   1.762  -0.233  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.788   0.843  -1.591  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.235   0.445   1.217  1.00  0.00           H  
HETATM   63  H33 UNL     1      -8.285  -0.133  -0.980  1.00  0.00           H  
HETATM   64  H34 UNL     1      -5.951  -2.091   0.041  1.00  0.00           H  
HETATM   65  H35 UNL     1      -6.450  -1.733   1.701  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.605  -0.582   2.294  1.00  0.00           H  
HETATM   67  H37 UNL     1      -3.915  -1.743   1.024  1.00  0.00           H  
HETATM   68  H38 UNL     1      -5.193   1.572   1.779  1.00  0.00           H  
HETATM   69  H39 UNL     1      -4.278   2.442   0.434  1.00  0.00           H  
HETATM   70  H40 UNL     1      -3.430   1.732   1.832  1.00  0.00           H  
HETATM   71  H41 UNL     1      -2.257   1.275  -0.080  1.00  0.00           H  
HETATM   72  H42 UNL     1      -2.580  -0.624   2.080  1.00  0.00           H  
HETATM   73  H43 UNL     1      -1.317   0.592   1.920  1.00  0.00           H  
HETATM   74  H44 UNL     1      -0.360  -1.595   1.997  1.00  0.00           H  
HETATM   75  H45 UNL     1      -1.565  -2.259   0.831  1.00  0.00           H  
HETATM   76  H46 UNL     1       1.212  -2.620  -1.276  1.00  0.00           H  
HETATM   77  H47 UNL     1       0.578  -3.295   0.246  1.00  0.00           H  
HETATM   78  H48 UNL     1      -0.489  -2.962  -1.089  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5   38   39
CONECT    5    6    7   40
CONECT    6   41
CONECT    7    8    9   42
CONECT    8   43
CONECT    9   10   11   44
CONECT   10   45   46   47
CONECT   11   12   29   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   29   53
CONECT   15   16   26   54
CONECT   16   17   55   56
CONECT   17   18   57   58
CONECT   18   19   24   59
CONECT   19   20   60   61
CONECT   20   21   22   62
CONECT   21   63
CONECT   22   23   64   65
CONECT   23   24   66   67
CONECT   24   25   26
CONECT   25   68   69   70
CONECT   26   27   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30
CONECT   30   76   77   78
END

HMDB0039463
     RDKit          3D
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol
 78 81  0  0  0  0  0  0  0  0999 V2000
    7.5747    0.4657   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    0.9039    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0643    2.1119    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    1.1875    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -0.0619    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -0.4579   -1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.4796    0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.5493   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.5787   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -1.8264    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -0.1725    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    1.1288   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    0.7362   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -0.5810   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -0.5951   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547   -0.0408   -2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208    0.8987   -1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    0.2370   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818    0.7324   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317   -0.1389    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9625   -0.7142   -0.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642   -1.2737    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5722   -0.8599    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    0.2901    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125    1.6015    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    0.2311    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.2216    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -1.3811    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -1.1685   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4305   -2.5361   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -0.6230   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959    1.0089   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    0.7060   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    0.0713    0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.9023   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    2.5165    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    1.8906    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    1.9779   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557    1.4862    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.7588    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -1.4143   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.7817    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    1.1226   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -0.7649   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -2.7334    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -1.6215    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -1.9692    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.0037    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    1.7386    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    1.8216   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    1.5303   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    0.7076   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836   -1.2246   -2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.6793   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -0.9013   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    0.4037   -3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    1.8615   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6124    1.0471   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -0.8574   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.7622   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882    0.8431   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2346    0.4448    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2847   -0.1330   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9510   -2.0914    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496   -1.7332    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -0.5820    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9155   -1.7433    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    1.5721    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    2.4418    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    1.7315    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    1.2753   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -0.6240    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166    0.5916    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.5947    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -2.2594    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -2.6202   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -3.2950    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -2.9619   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 11  1  0
 29 14  1  0
 26 15  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 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
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Tocopherol acetate	Generator
a-Tocopherol acetic acid	Generator
alpha-Tocopherol acetic acid	Generator
Α-tocopherol acetate	Generator
Α-tocopherol acetic acid	Generator
(+)-alpha -Tocopherol acetate	HMDB
(+)-alpha -Tocopheryl acetate	HMDB
(+)-alpha-Tocopherol acetate	HMDB
(+)-alpha-Tocopheryl acetate	HMDB
(+-)-alpha-Tocopherol acetate	HMDB
(2R,4'r,8'r)-alpha-Tocopherol acetate	HMDB
(2R,4'r,8'r)-alpha-Tocopheryl acetate	HMDB
(R,R,R)-alpha-Tocopheryl acetate	HMDB
Alfacol	HMDB
all-rac-alpha-Tocopheryl acetate	HMDB
alpha -Tocopherol acetate	HMDB
alpha -Tocopheryl acetate	HMDB
alpha-Tocopherol acetate, all rac	HMDB
alpha-Tocopheryl acetate	HMDB
Combinal e	HMDB
Contopheron	HMDB
Copherol 1250	HMDB
Covitol 1100	HMDB
Covitol 1360	HMDB
D,L-alpha-Tocopheryl acetate	HMDB
D-alpha -Tocopherol acetate	HMDB
D-alpha -Tocopheryl acetate	HMDB
D-alpha-Tocopherol acetate	HMDB
D-alpha-Tocopheryl acetate	HMDB
D-Vitamin e acetate	HMDB
DL-alpha Tocopheryl acetate	HMDB
DL-alpha-Tocopherol acetate	HMDB
DL-alpha-Tocopheryl acetate	HMDB
e-Ferol	HMDB
e-Toplex	HMDB
e-Vicotrat	HMDB
Ecofrol	HMDB
ECON	HMDB
endo e Dompe	HMDB
Ephynal acetate	HMDB
Epsilan-m	HMDB
Erevit	HMDB
Fertilvit	HMDB
Gevex	HMDB
Juvela	HMDB
O-Acetyl-alpha-tocopherol	HMDB
Rovimix e 50Sd	HMDB
Spondyvit	HMDB
Syntopherol acetate	HMDB
Tocopherex	HMDB
Tocopherol acetate	HMDB
Tocopherol acetate (JP15)	HMDB
Tocopheryl acetate	HMDB
Tocophrin	HMDB
Tofaxin	HMDB
Tokoferol acetate	HMDB
Vectan	HMDB
Vitamin e acetate	HMDB
Vitamin e acetate DL-form	HMDB
Vitamin e acetate, ((2R(4R,8R*))-(+-))-isomer	HMDB
Vitamin e acetate, (2R-(2R(4R,8R*)))-isomer	HMDB
Vitamin ealpha acetate	HMDB
D alpha Tocopheryl acetate	MeSH
alpha Tocopherol acetate	MeSH
alpha-Tocopheryl calcium succinate	MeSH
alpha Tocopheryl calcium succinate	MeSH
D alpha Tocopherol	MeSH
Tocopherol, D-alpha	MeSH
D-alpha Tocopherol	MeSH
alpha-Tocopherol	MeSH
alpha Tocopherol hemisuccinate	MeSH
Acetate, tocopherol	MeSH
alpha Tocopherol	MeSH
alpha-Tocopherol succinate	MeSH
Vitamin e succinate	MeSH
R,R,R-alpha-Tocopherol	MeSH
alpha-Tocopherol hemisuccinate	MeSH
3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol	MeSH
Tocopherol succinate	MeSH
alpha Tocopherol succinate	MeSH
6-deoxo-28-Nortyphasterol	HMDB
(3a,5a,22R,23R)-Cholestane-3,22,23-triol	Generator
(3Α,5α,22R,23R)-cholestane-3,22,23-triol	Generator

Chemical Formula

C₂₇H₄₈O₃

Average Molecular Weight

420.6682

Monoisotopic Molecular Weight

420.360345402

IUPAC Name

2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylheptane-3,4-diol

Traditional Name

2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-6-methylheptane-3,4-diol

CAS Registry Number

378795-16-5

SMILES

CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3

InChI Key

FHSVMYDBGPVTTJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin E compounds

Alternative Parents

Substituents

Diterpenoid
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039463)
Cell membrane (HMDB: HMDB0039463)

Biofluid or Excreta

Urine (HMDB: HMDB0039463)

Tissue substructure

Hepatic tissue (HMDB: HMDB0039463)

Cellular substructure

Extracellular (HMDB: HMDB0039463)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039463)

Source

Endogenous

Endogenous (HMDB: HMDB0039463)

Plant

Plant (HMDB: HMDB0039463)

Animal

Animal (HMDB: HMDB0039463)

Exogenous

Food

Food (HMDB: HMDB0039463)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039463)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039463)

Cellular process

Cell signaling (HMDB: HMDB0039463)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039463)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039463)

Nutrient

Nutrient (HMDB: HMDB0039463)

Molecular messenger

Signaling molecule (HMDB: HMDB0039463)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039463)

Emulsifier (HMDB: HMDB0039463)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	213 - 214 °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	0.0033 g/L	ALOGPS
logP	4.79	ALOGPS
logP	5.13	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.72 m³·mol⁻¹	ChemAxon
Polarizability	52.28 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	200.251	31661259
DarkChem	[M-H]-	191.66	31661259
DeepCCS	[M-2H]-	244.497	30932474
DeepCCS	[M+Na]+	219.849	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	211.5	32859911
AllCCS	[M+Na]+	212.0	32859911
AllCCS	[M-H]-	204.6	32859911
AllCCS	[M+Na-2H]-	206.8	32859911
AllCCS	[M+HCOO]-	209.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol	CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2634.3	Standard polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol	CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	2556.3	Standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol	CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3501.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,1TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3541.3	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,1TMS,isomer #2	CC(C)CC(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3518.9	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,1TMS,isomer #3	CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3554.5	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,2TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3512.3	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,2TMS,isomer #2	CC(C)CC(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3520.7	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,2TMS,isomer #3	CC(C)CC(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3499.8	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,3TMS,isomer #1	CC(C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3439.9	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,1TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3754.7	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,1TBDMS,isomer #2	CC(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3745.8	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,1TBDMS,isomer #3	CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3761.9	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,2TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	3980.0	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,2TBDMS,isomer #2	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3956.3	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,2TBDMS,isomer #3	CC(C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	3936.0	Semi standard non polar	33892256
(3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol,3TBDMS,isomer #1	CC(C)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CCC4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4104.4	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 - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfu-3019400000-3d0504e10e19753e85a5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2111139000-f2822bc609aa762d5a88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 10V, Positive-QTOF	splash10-0uki-1014900000-294ff7110522cce5609a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 20V, Positive-QTOF	splash10-0a4r-7039200000-b919696c8b60db57fed3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 40V, Positive-QTOF	splash10-0ap0-9045000000-c5df6d12f2189b099923	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 10V, Negative-QTOF	splash10-014i-0001900000-1fc796e215673e80827e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 20V, Negative-QTOF	splash10-0ldi-8229700000-77765b10f91c51d86eb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 40V, Negative-QTOF	splash10-0zgi-7019000000-3a0a3ce72982e30408f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 10V, Negative-QTOF	splash10-014i-0000900000-efcea423c2f681f5b2d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 20V, Negative-QTOF	splash10-0gb9-2015900000-0a17d7a7bbbfa985c991	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 40V, Negative-QTOF	splash10-0gb9-4019400000-0fc9f9e7373cbefba095	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 10V, Positive-QTOF	splash10-00di-1045900000-9eab5667c1239f8ed7e6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 20V, Positive-QTOF	splash10-0pvi-8396200000-5596d64d98220bbc1262	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol 40V, Positive-QTOF	splash10-0k95-5910000000-fece3f1b9d91d7185231	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

FDB012538

KNApSAcK ID

Not Available

Chemspider ID

2033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2117

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 (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol (HMDB0039463)

MOL for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

3D MOL for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

3D SDF for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

3D-SDF for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

PDB for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

3D PDB for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

SMILES for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

INCHI for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

Structure for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

3D Structure for HMDB0039463 ((3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra