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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:03 UTC

HMDB ID

HMDB0000534

Secondary Accession Numbers

HMDB00534

Metabolite Identification

Common Name

Campestanol

Description

Campestanol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a significant number of articles have been published on Campestanol.

Structure

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

Campestanol.mol
  Mrv0541 02231218342D          

 32 35  0  0  0  0            999 V2000
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   -3.5425   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END

HMDB0000534
     RDKit          3D
Campestanol
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.9583   -1.9456   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246   -0.4520   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4131    0.0077   -0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3490    1.4942   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -0.5368    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.1445    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.5987    0.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

Campestanol.mol
  Mrv0541 02231218342D          

 32 35  0  0  0  0            999 V2000
   -3.5425   -2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
 26 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000534

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22?,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
ARYTXMNEANMLMU-XKPVSPJHSA-N

> <FORMULA>
C28H50O

> <MOLECULAR_WEIGHT>
402.696

> <EXACT_MASS>
402.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.929931813634894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
7.805487608333333

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.31509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0000534
     RDKit          3D
Campestanol
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.9583   -1.9456   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246   -0.4520   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539   -0.0040   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.0077   -0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3490    1.4942   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -0.5368    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.1445    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.5987    0.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5597   -2.0626    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123    0.0747    1.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4681    1.5796    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    2.1297    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.9704    0.9326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1450    1.0211    0.3745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9593    1.9840    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    2.1319    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    0.8304    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969    1.0385   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9125   -0.1850   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935   -0.2983   -0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663   -1.4525   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -1.5088   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.2208   -0.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8266    0.1302   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.3017    0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0150   -1.4780    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -1.4268    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.1914    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1573   -0.0368   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -2.4053   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855   -2.3193    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8852   -2.2288   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    0.0418    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947   -0.7305   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    0.9685   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    0.1675   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -0.4401   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    1.8965   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.8085   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    1.9841    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -0.0115    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739   -1.5991    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -0.5379    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.9712    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.1871   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -2.5048   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -2.4245    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -2.4908    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -0.1418    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    2.0227    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.7661    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    2.5471   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    2.9695    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.8401    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.4041   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    1.5423    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    2.9868    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.7593    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    2.6142   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    0.4154    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917    1.7400    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440    1.6450   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047   -0.0046   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9143   -0.1512    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -2.2782   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205   -1.7855   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -1.6698    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.3759   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -0.1421   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -0.3565   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.2346   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -0.4170    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.3930    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -1.6617   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -1.2867    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -2.3708    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.3110   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.7210   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -0.9910   -1.6264 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  1
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Campestanol.mol                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.613  -4.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.613  -2.856   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.279  -2.086   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.279  -5.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.945  -4.396   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.612  -5.166   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.278  -4.396   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.278  -2.856   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.056  -2.086   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.520  -2.562   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.426  -1.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.520  -0.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.996   1.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.484   1.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.882   3.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.370   3.679   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.768   5.166   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.459   2.590   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.946   2.989   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.060   1.102   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.907   2.483   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.056  -0.546   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.056   0.994   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.278   0.224   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.612  -0.546   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.612  -2.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.945  -2.856   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.945  -1.316   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.946  -5.166   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -2.612  -3.626   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.278  -1.316   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.056  -3.626   0.000  0.00  0.00           H+0
CONECT    1    2    4   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2   27                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26   31                                             
CONECT    9    8   10   22   32                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13                                                            
CONECT   22   12    9   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    8   27   30                                             
CONECT   27   26    3    5   28                                             
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30   26                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0000534
HETATM    1  C1  UNL     1       6.958  -1.946  -0.387  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.825  -0.452  -0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.154  -0.004  -1.856  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.413   0.008  -0.143  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.349   1.494  -0.228  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.035  -0.537   1.219  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.664  -0.145   1.635  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.554  -0.599   0.720  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.560  -2.063   0.639  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.312   0.075   1.144  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.468   1.580   1.050  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.095   2.130   0.678  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.788   0.970   0.933  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.145   1.021   0.375  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.959   1.984   1.254  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.308   2.132   0.582  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.014   0.830   0.381  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.197   1.039  -0.507  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.912  -0.185  -0.928  1.00  0.00           C  
HETATM   20  O1  UNL     1      -8.094  -0.298  -0.154  1.00  0.00           O  
HETATM   21  C20 UNL     1      -6.166  -1.453  -0.942  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.911  -1.509  -0.156  1.00  0.00           C  
HETATM   23  C22 UNL     1      -4.127  -0.221  -0.276  1.00  0.00           C  
HETATM   24  C23 UNL     1      -3.827   0.130  -1.702  1.00  0.00           C  
HETATM   25  C24 UNL     1      -2.841  -0.302   0.487  1.00  0.00           C  
HETATM   26  C25 UNL     1      -2.015  -1.478   0.122  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.682  -1.427   0.831  1.00  0.00           C  
HETATM   28  C27 UNL     1       0.069  -0.191   0.401  1.00  0.00           C  
HETATM   29  C28 UNL     1       0.157  -0.037  -1.079  1.00  0.00           C  
HETATM   30  H1  UNL     1       6.099  -2.405  -0.902  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.086  -2.319   0.655  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.885  -2.229  -0.947  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.499   0.042   0.297  1.00  0.00           H  
HETATM   34  H5  UNL     1       7.795  -0.730  -2.392  1.00  0.00           H  
HETATM   35  H6  UNL     1       7.693   0.968  -1.858  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.220   0.168  -2.460  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.729  -0.440  -0.897  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.339   1.896  -0.507  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.655   1.809  -1.048  1.00  0.00           H  
HETATM   40  H11 UNL     1       5.073   1.984   0.733  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.751  -0.012   1.930  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.274  -1.599   1.277  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.509  -0.538   2.684  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.636   0.971   1.777  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.815  -0.187  -0.300  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.031  -2.505  -0.225  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.604  -2.425   0.541  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.192  -2.491   1.614  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.121  -0.142   2.228  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.841   2.023   1.988  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.162   1.766   0.193  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.062   2.547  -0.329  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.119   2.970   1.383  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.869   0.840   2.049  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.250   1.404  -0.646  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.128   1.542   2.258  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.499   2.987   1.287  1.00  0.00           H  
HETATM   58  H29 UNL     1      -4.927   2.759   1.244  1.00  0.00           H  
HETATM   59  H30 UNL     1      -4.124   2.614  -0.399  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.307   0.415   1.382  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.892   1.740   0.041  1.00  0.00           H  
HETATM   62  H33 UNL     1      -5.844   1.645  -1.385  1.00  0.00           H  
HETATM   63  H34 UNL     1      -7.305  -0.005  -1.974  1.00  0.00           H  
HETATM   64  H35 UNL     1      -7.914  -0.151   0.804  1.00  0.00           H  
HETATM   65  H36 UNL     1      -6.838  -2.278  -0.560  1.00  0.00           H  
HETATM   66  H37 UNL     1      -5.920  -1.786  -1.994  1.00  0.00           H  
HETATM   67  H38 UNL     1      -5.110  -1.670   0.930  1.00  0.00           H  
HETATM   68  H39 UNL     1      -4.303  -2.376  -0.492  1.00  0.00           H  
HETATM   69  H40 UNL     1      -2.792  -0.142  -2.010  1.00  0.00           H  
HETATM   70  H41 UNL     1      -4.527  -0.356  -2.416  1.00  0.00           H  
HETATM   71  H42 UNL     1      -3.906   1.235  -1.899  1.00  0.00           H  
HETATM   72  H43 UNL     1      -3.125  -0.417   1.574  1.00  0.00           H  
HETATM   73  H44 UNL     1      -2.538  -2.393   0.531  1.00  0.00           H  
HETATM   74  H45 UNL     1      -1.910  -1.662  -0.955  1.00  0.00           H  
HETATM   75  H46 UNL     1      -0.914  -1.287   1.924  1.00  0.00           H  
HETATM   76  H47 UNL     1      -0.178  -2.371   0.664  1.00  0.00           H  
HETATM   77  H48 UNL     1       1.181   0.311  -1.408  1.00  0.00           H  
HETATM   78  H49 UNL     1      -0.536   0.721  -1.505  1.00  0.00           H  
HETATM   79  H50 UNL     1      -0.104  -0.991  -1.626  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4   33
CONECT    3   34   35   36
CONECT    4    5    6   37
CONECT    5   38   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   10   45
CONECT    9   46   47   48
CONECT   10   11   28   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   28   54
CONECT   14   15   25   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   23   60
CONECT   18   19   61   62
CONECT   19   20   21   63
CONECT   20   64
CONECT   21   22   65   66
CONECT   22   23   67   68
CONECT   23   24   25
CONECT   24   69   70   71
CONECT   25   26   72
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29
CONECT   29   77   78   79
END

HMDB0000534
     RDKit          3D
Campestanol
 79 82  0  0  0  0  0  0  0  0999 V2000
    6.9583   -1.9456   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246   -0.4520   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539   -0.0040   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    0.0077   -0.1431 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3490    1.4942   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   -0.5368    1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.1445    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -0.5987    0.7198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5597   -2.0626    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123    0.0747    1.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4681    1.5796    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    2.1297    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.9704    0.9326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1450    1.0211    0.3745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9593    1.9840    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080    2.1319    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    0.8304    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969    1.0385   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9125   -0.1850   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0935   -0.2983   -0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663   -1.4525   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -1.5088   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.2208   -0.2762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8266    0.1302   -1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.3017    0.4871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0150   -1.4780    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   -1.4268    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -0.1914    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1573   -0.0368   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -2.4053   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855   -2.3193    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8852   -2.2288   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991    0.0418    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947   -0.7305   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    0.9685   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    0.1675   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -0.4401   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    1.8965   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    1.8085   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728    1.9841    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -0.0115    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739   -1.5991    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -0.5379    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.9712    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.1871   -0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -2.5048   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039   -2.4245    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -2.4908    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212   -0.1418    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412    2.0227    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.7661    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616    2.5471   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    2.9695    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.8401    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    1.4041   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    1.5423    2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    2.9868    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273    2.7593    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    2.6142   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    0.4154    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917    1.7400    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8440    1.6450   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3047   -0.0046   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9143   -0.1512    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -2.2782   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9205   -1.7855   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -1.6698    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -2.3759   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -0.1421   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267   -0.3565   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    1.2346   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -0.4170    1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.3930    0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -1.6617   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -1.2867    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -2.3708    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.3110   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.7210   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -0.9910   -1.6264 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
 14 55  1  6
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  1
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(24R)-5a-Ergostan-3b-ol	HMDB
24b-Ethylcholestanol	HMDB
24b-Methylcholestanol	HMDB
5a-Dihydrocampesterol	HMDB
Chalinastanol	HMDB
dihydro-Neospongosterol	HMDB
Dihydrocampesterin	HMDB

Chemical Formula

C₂₈H₅₀O

Average Molecular Weight

402.696

Monoisotopic Molecular Weight

402.386166222

IUPAC Name

(1S,2S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

(1S,2S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

CAS Registry Number

474-60-2

SMILES

[H][C@@]12CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C

InChI Identifier

InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22?,23+,24-,25+,26+,27+,28-/m1/s1

InChI Key

ARYTXMNEANMLMU-XKPVSPJHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 12679174)

Cellular substructure

Membrane (HMDB: HMDB0000534)
Extracellular (HMDB: HMDB0000534)

Source

Exogenous

Exogenous (HMDB: HMDB0000534)

Food

Soy

Soy bean (FooDB: FOOD00085)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Endogenous

Endogenous (HMDB: HMDB0000534)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	1.3e-05 g/L	ALOGPS
logP	6.86	ALOGPS
logP	7.81	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.32 m³·mol⁻¹	ChemAxon
Polarizability	52.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.351	31661259
DarkChem	[M-H]-	197.585	31661259
AllCCS	[M+H]+	207.448	32859911
AllCCS	[M-H]-	204.225	32859911
DeepCCS	[M-2H]-	252.213	30932474
DeepCCS	[M+Na]+	227.606	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.5	32859911
AllCCS	[M+NH4]+	209.3	32859911
AllCCS	[M+Na]+	209.8	32859911
AllCCS	[M-H]-	204.2	32859911
AllCCS	[M+Na-2H]-	206.3	32859911
AllCCS	[M+HCOO]-	208.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.21 minutes	32390414
Predicted by Siyang on May 30, 2022	28.4055 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	43.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3789.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	897.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	337.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	363.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	792.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1380.6 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	1181.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	106.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2179.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	786.1 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	2434.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	746.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	646.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	311.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	698.6 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Campestanol	[H][C@@]12CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C	2177.9	Standard polar	33892256
Campestanol	[H][C@@]12CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C	3218.7	Standard non polar	33892256
Campestanol	[H][C@@]12CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)CC[C@]12C	3313.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Campestanol,1TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3255.4	Semi standard non polar	33892256
Campestanol,1TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3489.1	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 - Campestanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-007c-1109000000-8ef40d9b3bd55f00db25	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Campestanol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4m-3103900000-9678b7561737676bad6e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Campestanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Campestanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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 - Campestanol 10V, Positive-QTOF	splash10-0f79-1019500000-03cdd9e8dc25a947273d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 20V, Positive-QTOF	splash10-000j-4049100000-ec9628a0bb11615fce52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 40V, Positive-QTOF	splash10-000i-8097000000-87748227ade42491b720	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 10V, Negative-QTOF	splash10-0udi-0001900000-cd6aad7ef1ded3e1c050	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 20V, Negative-QTOF	splash10-0udi-0004900000-65f83046cac75532eea1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 40V, Negative-QTOF	splash10-00kr-2009000000-1d136880e7b1c591672c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 10V, Positive-QTOF	splash10-0udi-1013900000-1e30ba588e5488662346	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 20V, Positive-QTOF	splash10-052s-9850100000-0d27950a08da4a7b75d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 40V, Positive-QTOF	splash10-000m-9540000000-0b755f71588d78783ef6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 10V, Negative-QTOF	splash10-0udi-0000900000-f6441655e590f9a4f0c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 20V, Negative-QTOF	splash10-0udi-0000900000-f6441655e590f9a4f0c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campestanol 40V, Negative-QTOF	splash10-0udj-0009600000-1e70046fe536fce831bc	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	2.5 +/- 2.5 uM	Adult (>18 years old)	Both	Normal	12679174	details
Blood	Detected and Quantified	4.967 +/- 2.483 uM	Adult (>18 years old)	Not Specified	Normal	Geigy Scientific ...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	96.9 +/- 4.9 uM	Adult (>18 years old)	Both	Phytosterolemia	7595097	details

Associated Disorders and Diseases

Disease References

Sitosterolemia
Lutjohann D, Bjorkhem I, Beil UF, von Bergmann K: Sterol absorption and sterol balance in phytosterolemia evaluated by deuterium-labeled sterols: effect of sitostanol treatment. J Lipid Res. 1995 Aug;36(8):1763-73. [PubMed:7595097 ]

Associated OMIM IDs

210250 (Sitosterolemia)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001925

KNApSAcK ID

C00007516

Chemspider ID

17215967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Campestanol

METLIN ID

5519

PubChem Compound

22833530

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

Kircher, Henry W.; Rosenstein, Fumiko U. Purification of campesterol and preparation of 7-dehydrocampesterol, 7-campestenol, and campestanol. Lipids (1974), 9(5), 333-7.

Material Safety Data Sheet (MSDS)

Not Available

General References

Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. [PubMed:2026685 ]
Hoffmann GF, Seppel CK, Holmes B, Mitchell L, Christen HJ, Hanefeld F, Rating D, Nyhan WL: Quantitative organic acid analysis in cerebrospinal fluid and plasma: reference values in a pediatric population. J Chromatogr. 1993 Jul 23;617(1):1-10. [PubMed:8376520 ]
Phillips KM, Ruggio DM, Bailey JA: Precise quantitative determination of phytosterols, stanols, and cholesterol metabolites in human serum by capillary gas-liquid chromatography. J Chromatogr B Biomed Sci Appl. 1999 Sep 10;732(1):17-29. [PubMed:10517218 ]
Heinemann T, Axtmann G, von Bergmann K: Comparison of intestinal absorption of cholesterol with different plant sterols in man. Eur J Clin Invest. 1993 Dec;23(12):827-31. [PubMed:8143759 ]
Plat J, Mensink RP: Effects of plant sterols and stanols on lipid metabolism and cardiovascular risk. Nutr Metab Cardiovasc Dis. 2001 Feb;11(1):31-40. [PubMed:11383323 ]

Showing metabocard for Campestanol (HMDB0000534)

MOL for HMDB0000534 (Campestanol)

3D MOL for HMDB0000534 (Campestanol)

3D SDF for HMDB0000534 (Campestanol)

3D-SDF for HMDB0000534 (Campestanol)

PDB for HMDB0000534 (Campestanol)

3D PDB for HMDB0000534 (Campestanol)

SMILES for HMDB0000534 (Campestanol)

INCHI for HMDB0000534 (Campestanol)

Structure for HMDB0000534 (Campestanol)

3D Structure for HMDB0000534 (Campestanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra